description: |- -------------------------------------------NUIGMech1.1-October 2nd 2020---------------------------! NUIGMech1.1 Published first in citation #1 below. Please cite all papers below when referencing it. For methane, ethane and ethylene fuels please cite reference #3 For methanol and nheptane please cite reference #1 For propane and propene please cite reference #2 For C2-C7 alkenes please cite references #4 and #9 For propyne please cite reference #6 For isobutene please cite references #5 and #11 For C1-C7 alkanes and natural gas mixtures please cite reference #7 For pentene isomer please cite references #8 and #10 For 2-butene and 2-methyl-2-butene please cite reference #11 1. W. Yingtao, S. Panigrahy, A.B. Sahu, C. Bariki, J. Liang, A. Mohamed, S. Dong, C. Tang, H. Pitsch, Z. Huang, H.J. Curran, Understanding the antagonistic effect of methanol as a component in surrogate fuel models: A case study of methanol/n-heptane mixtures, Combustion and Flame (2021) accepted. 2. A. Ramalingam, S. Panigrahy, Y. Fenard, H. Curran, and K.A. Heufer. A chemical kinetic perspective on the low-temperature oxidation of propane/propene mixtures through experiments and kinetic analyses, Combustion and Flame 223 (2021) 361-375. 3. M. Baigmohammadi, V. Patel, S. Nagaraja, A. Ramalingam, S. Martinez, S. Panigrahy, A. Mohamed, K.P. Somers, U. Burke, K.A. Heufer, A. Pekalski, H.J. Curran, Comprehensive experimental and simulation study of the ignition delay time characteristics of binary blended methane, ethane, and ethylene over a wide range of temperature, pressure, equivalence ratio, and dilution, Energy Fuels 34 (2020) 8808-8823. 4. S.S. Nagaraja, J. Liang, S. Dong, S. Panigrahy, A.B. Sahu, G. Kukkadapu, W.J. Pitz, H.J. Curran, A hierarchical single-pulse shock tube pyrolysis study of C2-C6 1-alkenes, Combustion and Flame 219 (2020) 456-466. 5. N. Lokachari, S. Panigrahy, G. Kukkadapu, G. Kim, T. MacDougall, S. Vasu, W.J. Pitz, H.J. Curran, The influence of isobutene kinetics on the reactivity of di-isobutylene and iso-octane, Combustion and Flame 222 (2020) 186-195. 6. S. Panigrahy, J. Liang, S.S. Nagaraja, Z. Zuo, G. Kim, T. MacDougall, S.S. Vasu, H.J. Curran, A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne, Proceedings of the Combustion Institute 38 (2021) accepted. 7. A. Abd El-Sabor Mohamed, S. Panigrahy, A.B. Sahu, G. Bourque, H.J. Curran, An experimental and modeling study of the auto-ignition of natural gas blends containing C1-C7 n-alkanes, Proceedings of the Combustion Institute 38 (2021) accepted. 8. S.S. Nagaraja, J. Power, G. Kukkadapu, S. Dong, S.W. Wagnon, W.J. Pitz, H.J. Curran, A single pulse shock tube study of pentene isomer pyrolysis, Proceedings of the Combustion Institute 38 (2021) accepted. 9. S. Dong, K. Zhang, P.K. Senecal, G. Kukkadapu, S.W. Wagnon, S. Barrett, N. Lokachari, S. Panigrahy, W.J. Pitz, H.J. Curran, A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene, Proceedings of the Combustion Institute 38 (2021) accepted. 10. S. Dong, K. Zhang, E.M. Ninnemann, A. Najjar, G. Kukkadapu, J. Baker, F. Arafin, Z. Wang, W.J. Pitz, S.S. Vasu, S.M. Sarathy, P.K. Senecal, H.J. Curran, A comprehensive experimental and kinetic modeling study of 1- and 2-pentene, Combustion and Flame (2021) accepted. 11. S.S. Nagaraja, G. Kukkadapu, S. Panigrahy, J. Liang, H. Lu, W.J. Pitz, and H.J. Curran, A pyrolysis study of allylic hydrocarbon fuels. International Journal of Chemical Kinetics, 52(12) (2020) 964-978. -----------------------------------------------------------------------NUIGMech1.1------------------------------------------------------------------! \START_ELEMENTS_LIST generator: ck2yaml input-files: [NUIGMech1.1.MECH, NUIGMech1.1.THERM, NUIGMech1.1.TRAN] cantera-version: 2.6.0a3 date: Wed, 09 Feb 2022 13:55:47 -0500 units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} phases: - name: gas thermo: ideal-gas elements: [C, H, N, O, Ar, He] species: [AR, N2, HE, H2, H, O2, O, H2O, OH, OHV, H2O2, HO2, HOCO, CO, CO2, CH3O2H, CH3O2, CH2O2H, CH4, CH3, CH2, CH2(S), C, CH, CHV, CH3OH, CH3O, CH2OH, HO2CHO, HOCH2O2H, HOCH2O2, OCH2O2H, HOCH2O, O2CHO, HOCHO, OCHO, CH2O, HCO, HCOH, C3H6O3, C2H5O2H, C2H5O2, C2H6, C2H5, CHOCHO, C2H3OOH, C2H3OO, CHCHO, C2H4, C2H3, C2O, C2H2, C2H, H2CC, C2, O2C2H4OH, C2H4O2H, C2H4O1-2, C2H3O1-2, C2H5OH, C2H5O, PC2H4OH, SC2H4OH, O2CH2CHO, HO2CH2CO, CH2CO2, CH3CHO, CH3CO, CH2CHO, CH2COHCO, C2H3OH, C2H2OH, SC2H2OH, CH2CO, HCCO, HCCOH, CH2COOH, CH3CCO, CH3COH, CH3CO3H, CH3CO3, CH3CO2, CH3OCH2O2H, CH3OCH2O2, CH2OCH2O2H, O2CH2OCH2O2H, HO2CH2OCHO, OCH2OCHO, HOCH2OCO, CH3OCH2OH, CH3OCH2O, CH3OCH3, CH3OCH2, CH3OCHO, CH3OCO, CH2OCHO, CH3COCH, CH2COCH2, CH3CCHO, CH2CCO, NC3H7O2H, NC3H7O2, IC3H7O2H, IC3H7O2, C3H6OOH1-2, C3H6OOH1-3, C3H6OOH2-1, C3H6OOH1-2O2, C3H6OOH1-3O2, C3H6OOH2-1O2, C3KET12, C3KET13, 'C3H51-2,3OOH', C3H5O1-2OOH-3, C3H6O1-2, C3H6O1-3, C3H5-SOOH, SC3H5OO, TC3H5OO, CH3COCHO, CH2CHOCHO, OCHCH2CH2O, CH2CHOCO, 'C3H52-1,3OOH', C3H8, IC3H7, NC3H7, CH3CHCHO, CH3CHCO, C3H5O, CH2CHOCH2, AC4H7OOH, AC3H5OOH, C3H6, C3H5-A, C3H5-S, C3H5-T, CC3H6, PC3H4OH-1, PC3H4OH-2, SC3H4OH, C3H3O, C3H4O, C3H3O2H, C2HCHO, C3H5O31, C3H5O32, C3H4-P, C3H4-A, C3H3, CC3H4, C3H2, H2CCC(S), C3H2(S), C3H2C, TQJC3H6OH, TQC3H6OI, QC3H5OHP, TQC3H5OHI, QC3H5OHPO2, C3H4OHOOH1-3-2, C3H4OH1KT2-3, C(OH)CY(COC), CCY(COC)OH, CY(COC)COH, IQJC3H6OH, IQC3H6OT, IQC3H5OHPJ, IQC3H5OHPJC, CY(CCOC)OH, CHOCOHCH3, TQC3H5OHIO2, TQC3H5OHIQ-I, TQC3H5OHIQ-P, C2H3COHOOH, COHOOHCY(COC), OHCY(COCC)OOH, IQC3H5OHPJO2, IQC3H5OTQ-I, IQC3H5OHQ-SJ, CHOCOHCH2OOH, TQC3H5OHTO2, OHCOCOOHCH3, HO2CH2CHO, CJCYCCO, CCYCCJO, CH3OCHCH2, NC3H7OH, C3H6OH1-1, C3H6OH1-2, C3H6OH1-3, NC3H7O, C3H5OH, SC3H5OH, CH2CCH2OH, IC3H7OH, C3H6OH2-1, TC3H6OH, IC3H7O, IC3H5OH, CH3COCH2O2, CH3COCH2O, C3KET21, CH3COCH3, CH3COCH2, C2H3CHO, C2H3CO, QCH3CHCO3H, CH3#CHCOO#, QCH2CH2CO3H, cCH2COOCH2#, O2CH2CH2CO3H, C2H5CO2, CH3CH(OO)CO3H, CH2CH(OOH)CO3H, KCH3COCO3H, HO2CH2CH2CO3, cCH2OCH#CO3H, CH3CH(OOH)CO3, KCHOCH2CO3H, CH3CH(OO)CHO, QCH2CH(OOH)CHO, QCH3CH(OOH)CO, O2CH2CH(OOH)CHO, KHO2CH2COCHO, HO2CH2CH(OOH)CO, HO2CH2cCHOCO#, HO2CH2CH(OO)CHO, HCOCH(OOH)CHO, O2CH2CH2CHO, QHO2CH2CH2CO, QHO2CH2CHCHO, CYC2H3OCHO, C2H5CHO, C2H5CO, CH2CH2CHO, CH2CHCHOH, CH3C(OH)CH, PC4H9O, SC4H9O, PC4H9O2, SC4H9O2, PC4H9O2H, SC4H9O2H, C4H8OOH1-2, C4H8OOH1-3, C4H8OOH1-4, C4H8OOH2-1, C4H8OOH2-3, C4H8OOH2-4, C4H8O1-2, C4H8O1-3, C4H8O1-4, C4H8O2-3, C4H8OOH1-2O2, C4H8OOH1-3O2, C4H8OOH1-4O2, C4H8OOH2-1O2, C4H8OOH2-3O2, C4H8OOH2-4O2, 'C4H71-2,4OOH', 'C4H72-1,3OOH', 'C4H72-1,4OOH', 'C4H71-2,3OOH', C4H7O1-3OOH-4, C4H7O1-3OOH-2, C4H7O1-2OOH-4, C4H7O1-4OOH-2, C4H7O1-2OOH-3, C4H7O2-3OOH-1, C4H72-1OOH, NC4KET12, NC4KET13, NC4KET14, NC4KET21, NC4KET23, NC4KET24, C4H71-3OOH, C4H71-4OOH, 'C4H71-3,4OOH', 'C4H72-3,4OOH', C4H71-O, C4H10, PC4H9, SC4H9, TC4H9O, IC4H9O, IC3H7CHO, SC4H7OH-I, SC4H7OH-IP, SC4H7OOH-I, SC4H7O-I, IC4H6OH, IC3H7CO, IC3H6CHO, TC3H6CHO, IC3H5CHO, IC3H6CO, IC3H5CO, IC3H4CHO-A, IC4H8O, TC3H6O2HCO, TC3H6OCHO, IC4H9O2, TC4H9O2, IC4H8O2H-I, IC4H8O2H-T, TC4H8O2H-I, CC4H8O, IC4H8OOH-IO2, IC4H8OOH-TO2, TC4H8OOH-IO2, IC4KETII, IC4KETIT, TIC4H7Q2-I, IIC4H7Q2-I, IIC4H7Q2-T, IC4H7OOH, IC4H9O2H, TC4H9O2H, IC4H10, IC4H9, TC4H9, IC4H7O2, IC4H6OOH-I, CCYCCOOC-T1, C2CYCOOC-I1, CCYCCOOC-I2, IC3H5OOCH2, CHOIC3H6O, CVCYCCOC, CCYC2OCO, CCYCCO-T1, IC4H7O, IC4H7-I1OO, IC4H7O-1, IC4H7CO, IC4H7CHO-A, IC4YAA, IC4YAA-R, OVCC(VC)COOH, OVCC(VC)COJ, CVC(COOJ)COOH, IC4QA-AOJ, C4H5-2C2H, CHCCH2CH2CHCH2, CH2CCHCH2CHCH2, IC4H8, IC4H7, IC4H7-I1, SC3H5CHO, SC3H5CO, AC3H5OCH2, C4H7O1-4, C4H7O2-1, SC3H5OCH2-1, C4H71-1O2, C4H71-2O2, C4H71-3O2, C4H72-1O2, C4H71-4O2, C4H61OOH4-3O2, C4H61KET43, C4H61KET43O, C4H61-3OOH4, C4H6O1-3OOH4, C4H8-1, C4H71-1, C4H71-2, C4H71-3, C4H71-4, C4H6-1, C4H5-1, C4H5-3, C3H4O1-2, C4H5-4, C4H72-2O2, C4H8-2, C4H72-2, SC4H8OH-1O2, SC4H8OH-3O2, PQC4H8OS, PQC4H7OHS-3, SQC4H7OHS-4, SQC4H8OS, NC4KET12OH, NC4KET23OH, CH3COCOHCH3, CH3COHCO, CH2COHCHO, C4H71-3OH, C4H72-2OH, 'C4H63,1-3OH', CCY(COCC)OH, SQC4H7OHS-4O2, 'C4H7O2-1,3OOH', NC4KET13OH-2, C4H6OHOOH1-2-3, CH2(OH)OCH2, ET12IC4-1OOH, SQC4H7OHS-3, CCY(COC)OHC, SC4H8OH-1, SC4H8OH-2, SC4H8OH-3, PC4H8OH-2O2, SQC4H8OP, SQC4H7OHP-4, SQC4H7OHP-1, SQC4H7OHP-3, PQC4H7OHS-2, PQC4H7OHS-4, CY(CCCO)COH, C4H7OH1O1-2, C4H7OH1O2-3, C4H7OH2O1-2, C4H7OH2O1-4, NC4KET21OH, C2H5CHOHCO, C2H4COCH2OH, C4H71-1OH, C4H71-4OH, C4H72-1OH, C4H71-2OH, 'C4H63,1-2OH', 'C4H64,2-1OH', 'C4H63,1-1OH', C4H5OH-13, SQC4H7OHP-4O2, PQC4H7OHS-3O2, SQC4H7OHP-3O2, PQC4H7OHS-4O2, C4H6OH1KET2-3, C4H6OH2KET1-4, NC4KET24OH-1, NC4KET24OH-3, C4H6OHOOH1-4-3, C4H6OHOOH2-2-1, C4H6OHOOH1-3-4, HOCH2COCH2, HOCH2CHO, HOCH2CO, HOCHCHO, CH3COCHOH, PC4H8OH-1, PC4H8OH-2, PC4H8OH-3, PC4H8OH-4, TQJC4H8OH, TQC4H7OHI, IQJC4H8OH, TQC4H8OI, QC4H7OHP, IQC4H8OT, IQC4H7OHT, IC4H7OH, IC4H8OH, CCY(CCOC)OH, CCY(CCO)COH, C2CY(COC)OH, IC3H6OHCHO, CH2COHCH2O, CH2COHCH2OOH, TQC4H7OHIO2, TQC4H7OHTO2, TQC4H7OHIQ-I, TQC4H7OHIQ-P, IQC4H7OHTO2, IQC4H8OTQ-I, IQC4H7OHTQ-P, CH2CQCOHQ, IC3H5COHQ, IC3H5Q, COHQCYC(COC), QCYC(CCOC)OH, HOCOCQ(CH3)2, CHOC(CH3)OHCH2Q, CO(CH2OOH)2, IC4H8OH-IT, IC4H8OH-TI, CYHEXDN13, CYHEXDN14, C6H8, CYHEXEN-4J, CYPENTN-4MJ, CYPENTN-4M4J, CYPENTN-4M3J, CYPENTN-4MTHNE, CH2CHCHCHO, NC4H5O2, C3H3CH2OOH, C3H3CH2O, C3H3CHO, C2H3CHOHCH2, C2H3CHOHCH2OO, C2H3CHOHCH2O, 'C4H51,3OH2', C2H3CHOHCHO, C4H5OH1-4OOH, C4H5OH1-4OOH-2OO, C3H3OHCHO1-2OOH, 'C4H5OJ1-2,4OOH', CDY(COCC)OH, C3H2OHCH2Q, C3H4CH2OH-3O, C2H3COCH2Q, C2H3COCH2OH, C3H4CH2OH-1OOH, C3H4CH2OH-1O, CHOC3H4OH, C4H61OOH3-4, C4H61-OOH3-OO4, C4H61-2OOH34, C4H61-OOH34-OO2, C4H412-OOH34, C3H3CHO-OOH23, C4H4O-OOH24, C4H512-OO4, C4H513-OO2, CYCCCOO-3J, CH2CYCOO-CH2, C2H3COOCH2, CYCOOC-CH2, C4H6O25, C2H3CHOCH2, C4H4O, C4H6O23, C4H6, C4H5-I, C4H5-N, C4H5-2, C4H4, C4H3-I, C4H3-N, C4H2, CH2CHCHCHCCH, C4H612, C4H6-2, H2C4O, C3H6CHO-1O2, C3H6CHO-2O2, C3H6CHO-3O2, C3H6COQ1, C3H5CHOQ1-3, C3H6COQ2, C3H5CHOQ2-1, C3H6COQ3, C3H5CHOQ3-1, C3H5CHOQ3-2, CH3CYC2H2OCHO, CYC3H5OCHO, CYC2H3OCH2CHO, C3H5CHOQ1-3O2, C3H5CHOQ2-1O2, C3H5CHOQ3-1O2, C2H4COCHOQ3, CH3COCHCHOQ1, CHOCH2CHCHOQ1, NC3H7CHO, NC3H7CO, C3H6CHO-1, C3H6CHO-2, C3H6CHO-3, CH3CHOOCOCH3, CH2CHOOHCOCH3, C2H5COCH3, C2H5COCH2, CH2CH2COCH3, CH3CHCOCH3, C2H3COCH3, C2H5CHCO, C5H5CH3-1, C5H5CH3-2, C5H5CH2-1, C5H5CH2-2, CYC6H7, C6H7-2, CVOCVCCOOH, OVCCVCCOJ, OVCCVCCJVO, C5H4CH3, C5H5CH2, OVCCVCCVO, C5H11O2H-1, C5H11O2H-2, C5H11O2H-3, C5H11O2-1, C5H11O2-2, C5H11O2-3, C5H11O-1, C5H11O-2, C5H11O-3, C5H10OOH1-2, C5H10OOH1-3, C5H10OOH1-4, C5H10OOH1-5, C5H10OOH2-1, C5H10OOH2-3, C5H10OOH2-4, C5H10OOH2-5, C5H10OOH3-1, C5H10OOH3-2, C5H10O1-2, C5H10O1-3, C5H10O1-4, C5H10O1-5, C5H10O2-3, C5H10O2-4, C5H10OOH1-2O2, C5H10OOH1-3O2, C5H10OOH1-4O2, C5H10OOH1-5O2, C5H10OOH2-1O2, C5H10OOH2-3O2, C5H10OOH2-4O2, C5H10OOH2-5O2, C5H10OOH3-1O2, C5H10OOH3-2O2, 'C5H91-2,3OOH', 'C5H91-2,4OOH', 'C5H91-2,5OOH', 'C5H91-3,4OOH', 'C5H91-3,5OOH', 'C5H91-4,5OOH', 'C5H92-1,3OOH', 'C5H92-1,4OOH', 'C5H92-1,5OOH', 'C5H92-3,4OOH', 'C5H92-3,5OOH', 'C5H92-4,5OOH', 'C5H93-1,2OOH', 'C5H93-1,4OOH', 'C5H93-1,5OOH', 'C5H93-2,4OOH', C5H91-3OOH, C5H91-4OOH, C5H91-5OOH, C5H92-1OOH, C5H92-4OOH, C5H92-5OOH, C5H9O1-2OOH-3, C5H9O1-2OOH-4, C5H9O1-2OOH-5, C5H9O1-3OOH-2, C5H9O1-3OOH-4, C5H9O1-3OOH-5, C5H9O1-4OOH-2, C5H9O1-4OOH-3, C5H9O1-4OOH-5, C5H9O1-5OOH-2, C5H9O1-5OOH-3, C5H9O2-3OOH-1, C5H9O2-3OOH-4, C5H9O2-3OOH-5, C5H9O2-4OOH-1, C5H9O2-4OOH-3, C5H9O1-2O-5, CH2CH2OCH2CH2CHO, NC5KET12, NC5KET13, NC5KET14, NC5KET15, NC5KET21, NC5KET23, NC5KET24, NC5KET25, NC5KET31, NC5KET32, NC5KET12O, NC5KET13O, NC5KET14O, NC5KET15O, NC5KET21O, NC5KET23O, NC5KET24O, NC5KET25O, NC5KET31O, NC5KET32O, NC5DIONE13, NC5DIONE24, OCH2CHO, CH2OCH2CHO, C2H4OCHO, C5H10OOH1-3OH, C5H10OOH2-4OH, C5H10OOH3-1OH, NC5CYCPER13, NC5CYCPER24, NC5CYCPER31, NC5H12, C5H11-1, C5H11-2, C5H11-3, AC5H9O-A2, AC5H11O2H, BC5H11O2H, CC5H11O2H, DC5H11O2H, AC5H11O2, BC5H11O2, CC5H11O2, DC5H11O2, AC5H11O, BC5H11O, CC5H11O, DC5H11O, AC5H10OOH-A, AC5H10OOH-B, AC5H10OOH-C, AC5H10OOH-D, BC5H10OOH-A, BC5H10OOH-C, BC5H10OOH-D, CC5H10OOH-A, CC5H10OOH-B, CC5H10OOH-D, DC5H10OOH-A, DC5H10OOH-B, DC5H10OOH-C, A-AC5H10O, A-BC5H10O, A-CC5H10O, A-DC5H10O, B-CC5H10O, B-DC5H10O, C-DC5H10O, AC5H10OOH-AO2, AC5H10OOH-BO2, AC5H10OOH-CO2, AC5H10OOH-DO2, BC5H10OOH-AO2, BC5H10OOH-CO2, BC5H10OOH-DO2, CC5H10OOH-AO2, CC5H10OOH-BO2, CC5H10OOH-DO2, DC5H10OOH-AO2, DC5H10OOH-BO2, DC5H10OOH-CO2, 'C5H9A-A,BOOH', 'C5H9A-A,COOH', 'C5H9A-A,DOOH', 'C5H9A-B,COOH', 'C5H9A-B,DOOH', 'C5H9A-C,DOOH', 'C5H9B-A,AOOH', 'C5H9B-A,COOH', 'C5H9B-A,DOOH', 'C5H9B-C,DOOH', 'C5H9C-A,AOOH', 'C5H9C-A,BOOH', 'C5H9C-A,DOOH', 'C5H9C-B,DOOH', 'C5H9D-A,AOOH', 'C5H9D-A,BOOH', 'C5H9D-A,COOH', 'C5H9D-B,COOH', C5H9A-AOOH, C5H9A-COOH, C5H9A-DOOH, C5H9B-AOOH, C5H9B-DOOH, C5H9C-AOOH, C5H9C-BOOH, C5H9OA-AOOH-B, C5H9OA-AOOH-C, C5H9OA-AOOH-D, C5H9OA-BOOH-A, C5H9OA-BOOH-C, C5H9OA-BOOH-D, C5H9OA-COOH-A, C5H9OA-COOH-B, C5H9OA-COOH-D, C5H9OA-DOOH-A, C5H9OA-DOOH-B, C5H9OA-DOOH-C, C5H9OB-COOH-A, C5H9OB-COOH-D, C5H9OB-DOOH-A, C5H9OB-DOOH-C, C5H9OC-DOOH-A, C5H9OC-DOOH-B, CH3COCH2OCH2CH2, IC5KETAA, IC5KETAB, IC5KETAC, IC5KETAD, IC5KETCA, IC5KETCB, IC5KETCD, IC5KETDA, IC5KETDB, IC5KETDC, IC5KETAAO, IC5KETABO, IC5KETACO, IC5KETADO, IC5KETCAO, IC5KETCBO, IC5KETCDO, IC5KETDAO, IC5KETDBO, IC5KETDCO, AC5H10OH, BC5H10OH, CC5H10OH, AO2C5H10OH, BO2C5H10OH, CO2C5H10OH, IC3H5COCH3, IC3H5COCH2, AC3H4COCH3, IC5H12, AC5H11, BC5H11, CC5H11, DC5H11, NEOC5H11O2H, NEOC5H11O2, NEOC5H11O, NEOC5H10OOH, NEO-C5H10O, NEOC5H10OOH-O2, NEOC5H9Q2, NEOC5KET, NEOC5KETOX, NEOC5KEJOL, IC4H6Q2-II, NEOC5H9O-OOH, NEOC5H12, NEOC5H11, C5H81-2, C5H81-3, C5H8D14, C5H82-3, C5H8-1, C5H8-2, CH3CYC3H3CH3-3, CH3CYC3H3CH3, CH2CYC3H4CH3, CYC3H4C2H5-1, CYC3H4C2H5-2, CYC3H5CHCH3, CYC4H6-2-CH3, CYC4H6-3-CH3, CYC5H9, CH2CYC3H3CH3, CYC3H3-1C2H5, CYC3H3-3C2H5, CYC3H4CHCH3, CYC3H5CHCH2, C5H7-13-2, C5H7-13-3, CVCCJCVC, C5H7-14-1, C5H7-14-1O2, CVCCVCCOJ, CVCCVCCOO, CVCCVCCVO, CVCC(OJ)CVC, CVCC(OO)CVC, C5H9O1-3, C5H9O2-1, C5H9O2-4, C5H91-1O2, C5H91-2O2, C5H91-3O2, C5H91-4O2, C5H91-5O2, C5H92-1O2, C5H92-2O2, C5H92-3O2, C5H92-4O2, C5H92-5O2, C5H91OO2-3, C5H91OO2-4, C5H91OO2-5, C5H92OO1-3, C5H92OO1-4, C5H92OO1-5, C5H92OO3-4, C5H92OO3-5, C5H93OO1-2, C5H93OO2-4, C5H93OO2-5, C5H9O1-2O-3, C5H9O1-2O-4, C5H9O2-3O-1, C5H9O2-3O-4, C5H9O2-3O-5, C5H81OOH3-1, C5H81OOH3-4, C5H81OOH3-5, C5H81OOH4-1, C5H81OOH4-2, C5H81OOH4-3, C5H81OOH4-5, C5H81OOH5-2, C5H81OOH5-3, C5H81OOH5-4, C5H82OOH1-3, C5H82OOH1-4, C5H82OOH4-2, C5H82OOH5-2, C5H82OOH5-3, 'C5H81-3,4OOH', C5H81O-3-4OOH, 'C5H81-3,5OOH', C5H81O-3-5OOH, 'C5H82-1,4OOH', C5H82O-4-1OOH, 'C5H82-4,5OOH', C5H82O-4-5OOH, C5H81O2-4, C5H81O3-4, C5H81O3-5, C5H81O4-5, C5H82O1-4, C5H82O2-4, C5H82O3-5, C5H82O4-5, C5H81OOH3-4O2, C5H81OOH3-5O2, C5H81OOH4-3O2, C5H81OOH4-5O2, C5H81OOH5-3O2, C5H81OOH5-4O2, C5H82OOH4-1O2, C5H82OOH5-1O2, C5H83OH1Q2, C5H84OH1Q2, C5H82OH2Q1, C5H83OH2Q1, C5H84OH2Q1, C5H81KET34, C5H81KET35, C5H81KET43, C5H81KET45, C5H81KET53, C5H81KET54, C5H82KET41, C5H82KET51, C5H82KET45, C5H81KET34O, C5H81KET35O, C5H81KET43O, C5H81KET45O, C5H81KET53O, C5H81KET54O, C5H82KET41O, C5H82KET51O, C5H10OH21, C5H10OH22, C5H10OH23, C5H10OH25, C5H10OH32, O2C5H10OH21, O2C5H10OH23, O2C5H10OH32, C5H10OOH2-1O, C5H10OOH1-2O, C5H10OOH2-3O, C5H10OOH3-2O, C5H9OH2-1, C5H9OH2-2, C5H9OH2-3, C5H9OH3-1, C5H9OH3-2, C5H9OH1Q2-1, C5H9OH1Q2-3, C5H9OH1Q2-4, C5H9OH1Q2-5, C5H9OH2Q1-2, C5H9OH2Q1-3, C5H9OH2Q1-4, C5H9OH2Q1-5, C5H9OH2Q3-1, C5H9OH2Q3-2, C5H9OH2Q3-4, C5H9OH2Q3-5, C5H9OH3Q2-1, C5H9OH3Q2-3, C5H9OH3Q2-4, C5H9OH3Q2-5, CH3COCOHCH2, C5H9OH1O1-2, C5H9OH1O2-3, C5H9OH1O2-4, C5H9OH1O2-5, C5H9OH2O1-2, C5H9OH2O1-3, C5H9OH2O1-4, C5H9OH2O1-5, C5H9OH2O2-3, C5H9OH2O3-4, C5H9OH2O3-5, C5H9OH3O1-2, C5H9OH3O2-3, C5H9OH3O2-4, C5H9OH3O2-5, C5H9OH1Q2-3O2, C5H9OH1Q2-4O2, C5H9OH1Q2-5O2, C5H9OH2Q1-3O2, C5H9OH2Q1-4O2, C5H9OH2Q1-5O2, C5H9OH2Q3-1O2, C5H9OH2Q3-4O2, C5H9OH2Q3-5O2, C5H9OH3Q2-1O2, C5H9OH3Q2-4O2, C5H9OH3Q4-1O2, C5H8OH1KET2-3, C5H8OH1KET2-4, C5H8OH1KET2-5, C5H8OH2KET1-3, C5H8OH2KET1-4, C5H8OH2KET1-5, C5H8OH2KET3-1, C5H8OH2KET3-4, C5H8OH2KET3-5, C5H8OH3KET2-1, C5H8OH3KET2-4, C5H8OH3KET2-5, IC6D3, IC6D3-2, IC6D3-2O, I3C6D1, I3C6D1-3, I3C6D1-3O, C5H10-1, C5H10-2, C5H91-1, C5H91-2, C5H91-3, C5H91-4, C5H91-5, C5H92-2, C5H92-3, C5H92-4, C5H92-5, AC5H9O-C, CC5H9O-B, BC5H10, BC5H9-C, CC5H10, CC5H9-A, CC5H9-B, CC5H9-C, CC5H9-D, B2E2M1OJ, AC5H10, AC5H9-A1, AC5H9-A2, AC5H9-C, AC5H9-D, B2E3M1OJ, B13DE2M, B13DE2MJ, B12DE3M, O2C4H8CHO, O2HC4H8CO, TC4H8CHO, PC4H8CHO-1O2, PC4H8CHO-2O2, PC4H8CHO-3O2, PC4H8CHO-4O2, C4H7CHO-2, C4H7CHO-3, C4H7CHO-4, C4H7CO1-4, 'C4H6CHO-3,1', 'C4H6CHO-3,2', 'C4H6CHO-2,4O', 'C4H6CHO-4,3', PC4H9CHO, PC4H9CO, PC4H8CHO-1, PC4H8CHO-2, PC4H8CHO-3, PC4H8CHO-4, AC3H5CHO, NC52ONEO2-3, NC52ONEO2-4, NC52ONEO2-5, NC53ONEO2-1, NC53ONEO2-2, NC52ONE-3, NC52ONE-4, NC53ONE-1, NC3H7COCH3, C2H5COC2H5, NC3H7COCH2, CH3CH2CHCOCH3, CH3CHCH2COCH3, CH2CH2CH2COCH3, CH2CH2COC2H5, CH3CHCOC2H5, C5H10OH-2O2, C5H10OH-3O2, C5H10OH-4O2, C5H10OH-5O2, C5H9OH1-1, C5H9OH1-2, C5H9OH1-3, C5H9OH1-4, 'C5H9OH1-2,4', 'C5H9OH1-2,4O', 'C5H9OH1-4,3', 'C5H9OH1-4,3O', 'C5H9OH2-1,3', 'C5H9OH2-1,3O', CH3COOH, C2H5COOH, NC5H11OH, C5H10OH11, C5H10OH12, C5H10OH13, C5H10OH14, C5H10OH15, NC6H14, C6H13OOH-1, C6H13O2-2, C6H13O-3, C6H12OOH1-5, C6H12OOH2-5, C6H12OOH3-4, C6H12O1-3, C6H12O2-4, C6H12OOH1-3O2, C6H12OOH2-3O2, C6H12OOH3-1O2, C6H12OOH3-6O2, C6H11-1D6OOH, C6H11-2D6OOH, C6H11Q12-4, C6H11Q13-4, C6H11Q14-3, C6H11Q15-3, C6H11Q23-4, C6H11Q24-3, C6H11Q25-3, C6KET13, C6KET23, C6KET31, C6KET36, C6H11O12-5OOH, C6H11O13-5OOH, C6H11O14-5OOH, C6H11O15-4OOH, C6H11O23-5OOH, C6H11O24-5OOH, C6H11O34-1OOH, C4H7O23-1, C5H9O23-1, C6KET12O, C6KET21O, C6KET26O, C6KET35O, C6H12OOH1-4O, C6H12OOH2-4O, C6H12OOH3-2O, NC5H11CHO, C6H12-2, C6H111-5, C6H112-6, C6H12OH-2J3, C6H12OH-2O2-1, C6H11-1D3O, C6H111O2-3, C6H112O2-4, C6H113O2-1, C6H101OOH4-3, C6H101OOH5-4, C6H101OOH6-5, C6H102OOH5-6, C6H103OOH2-1, EDHF, C6H101OOH4-3O2, C6H101OOH5-4O2, C6H101OOH6-5O2, C6H102OOH5-6O2, C6H103OOH2-1O2, NC6D1KET43, NC6D1KET54, NC6D1KET65, NC6D2KET56, NC6D3KET21, NC5H10CHO-3, C6H10D24, C6H13-1, C6H13OOH-2, C6H13O2-3, C6H12OOH1-2, C6H12OOH2-1, C6H12OOH2-6, C6H12OOH3-5, C6H12O1-4, C6H12O2-5, C6H12OOH1-4O2, C6H12OOH2-4O2, C6H12OOH3-2O2, C6H11-1D3OOH, C6H11-2D1OOH, C6H11-3D1OOH, C6H11Q12-5, C6H11Q13-5, C6H11Q14-5, C6H11Q15-4, C6H11Q23-5, C6H11Q24-5, C6H11Q34-1, C6KET14, C6KET24, C6KET32, C6H11O12-6OOH, C6H11O13-6OOH, C6H11O14-6OOH, C6H11O15-6OOH, C6H11O23-6OOH, C6H11O24-6OOH, C6H11O34-2OOH, C5H9O12-5, C5H9O23-5, C6KET13O, C6KET23O, C6KET31O, C6KET36O, C6H12OOH1-5O, C6H12OOH2-5O, C6H12OOH3-4O, C6H12-3, C6H111-6, C6H113-1, C6H12OH-3J2, C6H12OH-2O2-3, C6H11-2D4O, C6H111O2-4, C6H112O2-5, C6H101OOH3-4, C6H101OOH4-5, C6H101OOH5-6, C6H102OOH4-5, C6H102OOH6-4, ETES1, C6H101OOH3-4O2, C6H101OOH4-5O2, C6H101OOH5-6O2, C6H102OOH4-5O2, C6H102OOH6-4O2, NC6D1KET34, NC6D1KET45, NC6D1KET56, NC6D2KET45, NC6D2KET64, NC5H11CO, NC5H10CHO-4, C6H101-5, C6H13-2, C6H13OOH-3, C6H13O-1, C6H12OOH1-3, C6H12OOH2-3, C6H12OOH3-1, C6H12OOH3-6, C6H12O1-5, C6H12O3-4, C6H12OOH1-5O2, C6H12OOH2-5O2, C6H12OOH3-4O2, C6H11-1D4OOH, C6H11-2D4OOH, C6H11-3D2OOH, C6H11Q12-6, C6H11Q13-6, C6H11Q14-6, C6H11Q15-6, C6H11Q23-6, C6H11Q24-6, C6H11Q34-2, C6KET15, C6KET25, C6KET34, C6H11O12-3OOH, C6H11O13-2OOH, C6H11O14-2OOH, C6H11O15-2OOH, C6H11O23-1OOH, C6H11O24-1OOH, C6H11O25-1OOH, C4H7O12-4, C5H9O13-5, C5H9O24-1, C6KET14O, C6KET24O, C6KET32O, C6H12OOH1-2O, C6H12OOH2-1O, C6H12OOH2-6O, C6H12OOH3-5O, C6H111-3, C6H112-4, C6H12OH-1J2, C6H12OH-3J4, C6H12OH-3O2-2, C6H10D14, C6H111O2-5, C6H112O2-6, C6H101OOH3-5, C6H101OOH4-6, C6H101OOH6-3, C6H102OOH4-6, C6H102OOH6-5, MVOX, C6H101OOH3-5O2, C6H101OOH4-6O2, C6H101OOH6-3O2, C6H102OOH4-6O2, C6H102OOH6-5O2, NC6D1KET35, NC6D1KET46, NC6D1KET63, NC6D2KET46, NC6D2KET65, NC5H10CHO-1, NC5H10CHO-5, C6H9-A, C6H13-3, C6H13O2-1, C6H13O-2, C6H12OOH1-4, C6H12OOH2-4, C6H12OOH3-2, C6H12O1-2, C6H12O2-3, C6H12OOH1-2O2, C6H12OOH2-1O2, C6H12OOH2-6O2, C6H12OOH3-5O2, C6H11-1D5OOH, C6H11-2D5OOH, C6H11Q12-3, C6H11Q13-2, C6H11Q14-2, C6H11Q15-2, C6H11Q23-1, C6H11Q24-1, C6H11Q25-1, C6KET12, C6KET21, C6KET26, C6KET35, C6H11O12-4OOH, C6H11O13-4OOH, C6H11O14-3OOH, C6H11O15-3OOH, C6H11O23-4OOH, C6H11O24-3OOH, C6H11O25-3OOH, C4H7O13-4, C5H9O14-5, C6KET15O, C6KET25O, C6KET34O, C6H12OOH1-3O, C6H12OOH2-3O, C6H12OOH3-1O, C6H12OOH3-6O, C6H12-1, C6H111-4, C6H112-5, C6H12OH-2J1, C6H12OH-1O2-2, C6H12OH-3O2-4, C6H112O2-1, C6H111O2-6, C6H113O2-2, C6H101OOH3-6, C6H101OOH5-3, C6H101OOH6-4, C6H102OOH5-4, C6H103OOH1-2, VTHF, C6H101OOH3-6O2, C6H101OOH5-3O2, C6H101OOH6-4O2, C6H102OOH5-4O2, C6H103OOH1-2O2, NC6D1KET36, NC6D1KET53, NC6D1KET64, NC6D2KET54, NC6D3KET12, NC5H10CHO-2, C6H10D13, C6H9-AOOH, IC6, IC6-1, IC6-5, IC6D4, IC6D1-5, IC6D4-1, IC6OH2-1J, IC6OH4-3J, IC6OH2-1O2, IC6OH4-3O2, IC6-3OOH, IC6-2O2, IC6-1O, IC6-5O, IC6OOH1-4, IC6OOH2-4, IC6OOH3-4, IC6OOH4-3, IC6OOH5-3, IC6O1-3, IC6O2-4, IC6O4-5, IC6OOH1-4O2, IC6OOH2-4O2, IC6OOH3-4O2, IC6OOH4-3O2, IC6OOH5-3O2, IC6Q12-3, IC6Q14-3, IC6Q23-1, IC6Q24-5, IC6Q34-2, IC6Q45-3, IC6KET1-4, IC6KET3-4, IC6KET4-3, IC6KET5-3, IC6D1-4OOH, IC6D2-5OOH, IC6D4-1OOH, IC6O12-1AOOH, IC6O13-2OOH, IC6O14-5OOH, IC6O23-4OOH, IC6O24-5OOH, IC6O34-1OOH, IC6O45-2OOH, SC4H9CHO, IC6Q11A-5, IC6Q13-5, IC6Q23-5, IC6Q45-2, C5H9O23-4, IC6O13-1AOOH, IC6O15-3OOH, IC6O35-1OOH, A-AC5H10O-DJ, C5H92-5O, IC6KET1-4O, IC6KET3-4O, IC6KET4-3O, IC6KET5-3O, IC6-2, IC6D1, IC6D1-1A, IC6D2-5, IC6D4-2, IC6OH2-3J, IC6OH4-5J, IC6OH2-3O2, IC6OH4-5O2, IC6D4-3O, IC6-4OOH, IC6-3O2, IC6-2O, IC6OOH1-1A, IC6OOH1-5, IC6OOH2-5, IC6OOH3-5, IC6OOH4-5, IC6OOH5-4, IC6O1-4, IC6O2-5, IC6OOH1-1AO2, IC6OOH1-5O2, IC6OOH2-5O2, IC6OOH3-5O2, IC6OOH4-5O2, IC6OOH5-4O2, IC6Q13-2, IC6Q14-5, IC6Q23-4, IC6Q25-1, IC6Q34-5, IC6KET1-1A, IC6KET1-5, IC6KET3-5, IC6KET4-5, IC6KET5-4, IC6D1-5OOH, IC6D3-1OOH, IC6D4-2OOH, IC6O12-3OOH, IC6O13-4OOH, IC6O15-2OOH, IC6O23-5OOH, IC6O25-1OOH, IC6O34-2OOH, IC6O45-3OOH, IC6D1-1AO, IC6Q12-4, IC6Q14-1A, IC6Q34-1, IC5Y3, C5H9O12-4, IC6O14-1AOOH, IC6O13-5OOH, CC5H9-AO, A-BC5H10O-DJ, IC6KET1-1AO, IC6KET1-5O, IC6KET3-5O, IC6KET4-5O, IC6KET5-4O, IC6-3, IC6D2, IC6D1-3, IC6D3-1, IC6D4-3, IC6OH3-2J, IC6OH5-4J, IC6OH3-2O2, IC6OH5-4O2, IC6-1OOH, IC6-5OOH, IC6-4O2, IC6-3O, IC6OOH1-2, IC6OOH2-1, IC6OOH3-1, IC6OOH4-1, IC6OOH5-1, IC6O1-1A, IC6O1-5, IC6O3-4, IC6OOH1-2O2, IC6OOH2-1O2, IC6OOH3-1O2, IC6OOH4-1O2, IC6OOH5-1O2, IC6Q11A-2, IC6Q13-4, IC6Q15-2, IC6Q24-1, IC6Q25-3, IC6Q35-2, IC6KET1-2, IC6KET3-1, IC6KET4-1, IC6KET5-1, IC6D1-1AOOH, IC6D2-1OOH, IC6D3-2OOH, IC6D4-3OOH, IC6O12-4OOH, IC6O14-2OOH, IC6O15-4OOH, IC6O24-1OOH, IC6O25-3OOH, IC6O34-5OOH, IC4H9CO, IC6Q11A-3, IC6Q12-5, IC6Q15-1A, IC6Q35-1, IC6O35-2OOH, IC3H7CHCO, IC6O15-1AOOH, IC6O11A-4OOH, C5H9O2-5, C5H91-5O, IC6KET1-2O, IC6KET3-1O, IC6KET4-1O, IC6KET5-1O, IC6-4, IC6D1-4, IC6OH1-2J, IC6OH3-4J, IC6OH1-2O2, IC6OH3-4O2, IC6D1-3O, IC6-2OOH, IC6-1O2, IC6-5O2, IC6-4O, IC6OOH1-3, IC6OOH2-3, IC6OOH3-2, IC6OOH4-2, IC6OOH5-2, IC6O1-2, IC6O2-3, IC6O3-5, IC6OOH1-3O2, IC6OOH2-3O2, IC6OOH3-2O2, IC6OOH4-2O2, IC6OOH5-2O2, IC6Q12-1A, IC6Q14-2, IC6Q15-4, IC6Q24-3, IC6Q25-4, IC6Q35-4, IC6KET1-3, IC6KET3-2, IC6KET4-2, IC6KET5-2, IC6D1-3OOH, IC6D2-4OOH, IC6D3-5OOH, IC6O11A-2OOH, IC6O12-5OOH, IC6O14-3OOH, IC6O23-1OOH, IC6O24-3OOH, IC6O25-4OOH, IC6O45-1OOH, IC6D13, IC6Q11A-4, IC6Q13-1A, IC6Q15-3, IC6Q45-1, IC6O35-4OOH, IC5O23-4J, IC6O11A-3OOH, IC6O11A-5OOH, CC4H7O-IJ, C5H91-4O, IC6KET1-3O, IC6KET3-2O, IC6KET4-2O, IC6KET5-2O, I3C6, I3C6-2, I3C6D2, I3C6D1-5, I3C6D3-1, I3C6OH2-3J, I3C6OH1-2O2, I3C6OH3-4O2, I3C6D1-5O, I3C6D3-1O, I3C6-2OOH, I3C6-4OOH, I3C6-3O, I3C6OOH1-4, I3C6OOH2-3, I3C6OOH3-1, I3C6OOH4-2, I3C6O1-4, I3C6O2-4, I3C6OOH1-3O2, I3C6OOH2-1O2, I3C6OOH2-6O2, I3C6OOH4-1O2, I3C6KET1-3, I3C6KET2-1, I3C6KET2-6, I3C6D1-3OOH, I3C6D2-1OOH, I3C6D3-1OOH, I3C6Q12-5, I3C6Q13-5, I3C6Q14-5, I3C6Q15-4, I3C6Q16-4, I3C6Q23-6, I3C6Q24-6, I3C6Q34-1, I3C6O12-5OOH, I3C6O13-5OOH, I3C6O14-5OOH, I3C6O15-4OOH, I3C6O16-4OOH, I3C6O23-6OOH, I3C6O24-6OOH, I3C6O34-1OOH, IC5O34-1J, SC4H8CHO-1, I3C6KET1-3O, I3C6KET2-1O, I3C6KET2-6O, I3C6-1, I3C6-3, I3C6D3, I3C6D1-6, I3C6D3-2, I3C6OH3-2J, I3C6OH2-1O2, I3C6OH4-3O2, I3C6D1-6O, I3C6D3-2O, I3C6-2O2, I3C6-4O2, I3C6-4O, I3C6OOH1-5, I3C6OOH2-4, I3C6OOH3-2, I3C6OOH4-3, I3C6O1-5, I3C6O2-5, I3C6OOH1-4O2, I3C6OOH2-3O2, I3C6OOH3-1O2, I3C6OOH4-2O2, I3C6KET1-4, I3C6KET2-3, I3C6KET4-1, I3C6D1-4OOH, I3C6D2-4OOH, I3C6D3-2OOH, I3C6Q12-6, I3C6Q13-6, I3C6Q14-6, I3C6Q15-6, I3C6Q23-1, I3C6Q24-1, I3C6Q25-1, I3C6Q34-2, I3C6O12-6OOH, I3C6O13-6OOH, I3C6O14-6OOH, I3C6O15-6OOH, I3C6O23-1OOH, I3C6O24-1OOH, I3C6O25-1OOH, I3C6O34-2OOH, C5H9O15-3, SC4H8CHO-2, I3C6KET1-4O, I3C6KET2-3O, I3C6KET4-1O, I3C6-4, I3C6D2-5, I3C6OH1-2J, I3C6OH3-4J, I3C6OH2-3O2, I3C6D2-5O, I3C6-1OOH, I3C6-3OOH, I3C6-1O, I3C6OOH1-2, I3C6OOH1-6, I3C6OOH2-5, I3C6OOH3-4, I3C6O1-2, I3C6O1-6, I3C6O3-4, I3C6OOH1-5O2, I3C6OOH2-4O2, I3C6OOH3-2O2, I3C6OOH4-3O2, I3C6KET1-5, I3C6KET2-4, I3C6KET4-2, I3C6D1-5OOH, I3C6D2-5OOH, I3C6Q12-3, I3C6Q13-2, I3C6Q14-2, I3C6Q15-2, I3C6Q16-2, I3C6Q23-4, I3C6Q24-3, I3C6Q25-3, I3C6O12-3OOH, I3C6O13-2OOH, I3C6O14-2OOH, I3C6O15-2OOH, I3C6O16-2OOH, I3C6O23-4OOH, I3C6O24-3OOH, I3C6O25-3OOH, IC5Y3-1J, AC5H9O-D, SC4H8CHO-3, I3C6KET1-5O, I3C6KET2-4O, I3C6KET4-2O, I3C6D1-4, I3C6D2-6, I3C6OH2-1J, I3C6OH4-3J, I3C6OH3-2O2, I3C6D1-4O, I3C6D2-6O, I3C6-1O2, I3C6-3O2, I3C6-2O, I3C6OOH1-3, I3C6OOH2-1, I3C6OOH2-6, I3C6OOH4-1, I3C6O1-3, I3C6O2-3, I3C6OOH1-2O2, I3C6OOH1-6O2, I3C6OOH2-5O2, I3C6OOH3-4O2, I3C6KET1-2, I3C6KET1-6, I3C6KET2-5, I3C6KET4-3, I3C6D1-6OOH, I3C6D2-6OOH, I3C6Q12-4, I3C6Q13-4, I3C6Q14-3, I3C6Q15-3, I3C6Q16-3, I3C6Q23-5, I3C6Q24-5, I3C6Q25-4, I3C6O12-4OOH, I3C6O13-4OOH, I3C6O14-3OOH, I3C6O15-3OOH, I3C6O16-3OOH, I3C6O23-5OOH, I3C6O24-5OOH, I3C6O25-4OOH, SC4H9CO, I3C6KET1-2O, I3C6KET1-6O, I3C6KET2-5O, I3C6KET4-3O, NEC6, NEC6D3, NEC6OH3-4O2, NEC6-3OOH, NEC6-1O, NEC6OOH1-3, NEC6OOH4-1, NEC6O1-4, NEC6OOH1-4O2, NEC6OOH4-3O2, NEC6KET3-1, NEC6D3-1OOH, NEC6Q13-1A, NEC6Q34-1, NEC6KET3-1O, NEC6O11A-1BOOH, NEC6O13-4OOH, TC4H9CHO, NEC6-1, NEC6D3-1, NEC6OH4-3O2, NEC6-3O2, NEC6-3O, NEC6OOH1-4, NEC6OOH4-3, NEC6O3-4, NEC6OOH3-1O2, NEC6KET1-1A, NEC6KET3-4, NEC6Q11A-1B, NEC6Q13-4, NEC6KET1-1AO, NEC6KET3-4O, NEC6O11A-3OOH, NEC6O14-1AOOH, TC4H9CO, NEC6-3, NEC6OH3-4J, NEC6-1OOH, NEC6-4OOH, NEC6-4O, NEC6OOH3-1, NEC6O1-1A, NEC6OOH1-1AO2, NEC6OOH3-4O2, NEC6KET1-3, NEC6KET4-1, NEC6Q11A-3, NEC6Q14-1A, NEC6KET1-3O, NEC6KET4-1O, NEC6O11A-4OOH, NEC6O14-3OOH, IC5Y3-2J, NEC6-4, NEC6OH4-3J, NEC6-1O2, NEC6-4O2, NEC6OOH1-1A, NEC6OOH3-4, NEC6O1-3, NEC6OOH1-3O2, NEC6OOH4-1O2, NEC6KET1-4, NEC6KET4-3, NEC6Q11A-4, NEC6Q14-3, NEC6KET1-4O, NEC6KET4-3O, NEC6O13-1AOOH, NEC6O34-1OOH, XC6, XC6-1, XC6D1-1A, XC6OH2-3J, XC6-1OOH, XC6-1O, XC6OOH1-3, XC6OOH2-4, XC6O1-4, XC6OOH1-3O2, XC6OOH2-4O2, XC6KET1-4, XC6D1-3OOH, XC6Q12-1A, XC6Q13-2, XC6Q23-1, XC6KET1-4O, XC6O12-1AOOH, XC6O13-2OOH, XC6O23-1OOH, XC6D1-3O, DC5H10O, XC6D13-1AR, XC6-2, XC6D1-3, XC6OH1-2O2, XC6-1O2, XC6-2O, XC6OOH1-4, XC6O1-1A, XC6O2-3, XC6OOH1-4O2, XC6KET1-1A, XC6D1-1AOOH, XC6Q11A-2, XC6Q12-3, XC6Q13-4, XC6KET1-1AO, XC6O11A-2OOH, XC6O12-3OOH, XC6O13-4OOH, C4H72-2CHO, DC5H9O-C, C6H11-1D5O, XC6D1, XC6OH1-2J, XC6OH2-1O2, XC6-2OOH, XC6OOH1-1A, XC6OOH2-1, XC6O1-2, XC6OOH1-1AO2, XC6OOH2-1O2, XC6KET1-2, XC6D2-1OOH, XC6Q11A-3, XC6Q12-4, XC6Q14-1A, XC6KET1-2O, XC6O11A-3OOH, XC6O12-4OOH, XC6O14-1AOOH, XC6D1-4, IC3H7COCH2, XC6D2, XC6OH2-1J, XC6OH2-3O2, XC6-2O2, XC6OOH1-2, XC6OOH2-3, XC6O1-3, XC6OOH1-2O2, XC6OOH2-3O2, XC6KET1-3, XC6D1-4OOH, XC6Q11A-4, XC6Q13-1A, XC6Q14-2, XC6KET1-3O, XC6O11A-4OOH, XC6O13-1AOOH, XC6O14-2OOH, XC6D1-1AO, IC6D13-1AR, DC5H9O-B, IC5D2Y4, NC5D124-5R, IC6D14, I3C6D15, I3C6D15-3, C6Y2-1J, C2H5CO3, C2H5CO3H, IC6D13-5R, DC5H9O-A, IC6D14-1, I3C6D25, I3C6D15-4, IC6D24, C4H8CHO4-2, I3C6D13, I3C6D13-5, XC6D13, NC5D124, I3C6D13-6, C6H11OH1-1, C6H11OH1-2, C6H11OH2-1, C6H11OH2-2, C6H11OH2-3, C6H11OH3-1, C6H11OH3-2, C6H11OH3-3, C6H11OH4-2, C6H11OH1Q2-1, C6H11OH1Q2-3, C6H11OH1Q2-4, C6H11OH1Q2-5, C6H11OH1Q2-6, C6H11OH2Q1-2, C6H11OH2Q1-3, C6H11OH2Q1-4, C6H11OH2Q3-1, C6H11OH2Q3-2, C6H11OH2Q3-4, C6H11OH2Q3-5, C6H11OH2Q3-6, C6H11OH3Q2-1, C6H11OH3Q2-3, C6H11OH3Q2-4, C6H11OH3Q2-5, C6H11OH1O1-2, C6H11OH1O2-3, C6H11OH1O2-4, C6H11OH1O2-5, C6H11OH1O2-6, C6H11OH2O1-2, C6H11OH2O1-3, C6H11OH2O1-4, C6H11OH1Q2-3O2, C6H11OH1Q2-4O2, C6H11OH1Q2-5O2, C6H11OH2Q1-3O2, C6H11OH2Q1-4O2, C6H11OH2Q3-2O2, C6H11OH3Q2-3O2, C6H103OH1Q2, C6H104OH1Q2, C6H105OH1Q2, C6H102OH2Q1, C6H103OH2Q1, C6H104OH2Q1, C6H10OH1KET2-3, C6H10OH1KET2-4, C6H10OH1KET2-5, C6H10OH2KET1-3, C6H10OH2KET1-4, C6H111O2-1, C6H111O2-2, CVCCJCVCC, CVCCVCCOJC, CVCCOJCVCC, C6H101OOH3-1, C6H101OOH4-1, C6H101OOH4-2, C6H101OOH5-2, 'C6H101-3,4OOH', 'C6H101-3,5OOH', 'C6H101-3,6OOH', C6H101O-3-4OOH, C6H101O-3-5OOH, C6H101O-3-6OOH, C6H101O2-4, C6H101O4-5, C6H101O4-6, C6H101O5-6, C6H9D14-3OOH, C6H9D13-5OOH, C6H9D13-6OOH, C6H9D14-6OOH, NC6D1KET34O, NC6D1KET35O, NC6D1KET36O, NC6D1KET43O, NC6D1KET45O, NC6D1KET46O, NC6D1KET53O, NC6D1KET54O, NC6D1KET56O, NC6D1KET63O, NC6D1KET64O, NC6D1KET65O, OVCCCJVO, OVCCCVO, P13DE1J, C6H11-1D4O, C6H11-1D6O, C6H11-2D1O, C6H11-2D5O, C6H11-2D6O, C6H11-3D1O, C6H11-3D2O, I3C7D1, I3C7D1-3, I3C7D1-3O, C6H111-1, C6H111-2, C7H15OOH-1, C7H15OOH-2, C7H15OOH-3, C7H15OOH-4, C7H15-1O2, C7H15-2O2, C7H15-3O2, C7H15-4O2, C7H15-1O, C7H15-2O, C7H15-3O, C7H15-4O, C7H14OOH1-2, C7H14OOH1-3, C7H14OOH1-4, C7H14OOH1-5, C7H14OOH2-1, C7H14OOH2-3, C7H14OOH2-4, C7H14OOH2-5, C7H14OOH2-6, C7H14OOH3-1, C7H14OOH3-2, C7H14OOH3-4, C7H14OOH3-5, C7H14OOH3-6, C7H14OOH3-7, C7H14OOH4-1, C7H14OOH4-2, C7H14OOH4-3, C7H14O1-2, C7H14O1-3, C7H14O1-4, C7H14O1-5, C7H14O2-3, C7H14O2-4, C7H14O2-5, C7H14O2-6, C7H14O3-4, C7H14O3-5, C7H14OOH1-2O2, C7H14OOH1-3O2, C7H14OOH1-4O2, C7H14OOH1-5O2, C7H14OOH2-1O2, C7H14OOH2-3O2, C7H14OOH2-4O2, C7H14OOH2-5O2, C7H14OOH2-6O2, C7H14OOH3-1O2, C7H14OOH3-2O2, C7H14OOH3-4O2, C7H14OOH3-5O2, C7H14OOH3-6O2, C7H14OOH3-7O2, C7H14OOH4-1O2, C7H14OOH4-2O2, C7H14OOH4-3O2, C7H13Q12-3, C7H13Q12-4, C7H13Q12-5, C7H13Q12-6, C7H13Q13-2, C7H13Q13-4, C7H13Q13-5, C7H13Q13-6, C7H13Q13-7, C7H13Q14-2, C7H13Q14-3, C7H13Q14-5, C7H13Q14-6, C7H13Q14-7, C7H13Q15-2, C7H13Q15-3, C7H13Q15-4, C7H13Q15-6, C7H13Q15-7, C7H13Q23-1, C7H13Q23-4, C7H13Q23-5, C7H13Q23-6, C7H13Q23-7, C7H13Q24-1, C7H13Q24-3, C7H13Q24-5, C7H13Q24-6, C7H13Q24-7, C7H13Q25-1, C7H13Q25-3, C7H13Q25-4, C7H13Q25-6, C7H13Q25-7, C7H13Q26-1, C7H13Q26-3, C7H13Q26-4, C7H13Q34-1, C7H13Q34-2, C7H13Q34-5, C7H13Q34-6, C7H13Q34-7, C7H13Q35-1, C7H13Q35-2, C7H13Q35-4, C7KET12, C7KET13, C7KET14, C7KET15, C7KET21, C7KET23, C7KET24, C7KET25, C7KET26, C7KET31, C7KET32, C7KET34, C7KET35, C7KET36, C7KET37, C7KET41, C7KET42, C7KET43, C7H13-1D3OOH, C7H13-1D4OOH, C7H13-1D5OOH, C7H13-1D6OOH, C7H13-2D1OOH, C7H13-2D4OOH, C7H13-2D5OOH, C7H13-2D6OOH, C7H13-2D7OOH, C7H13-3D1OOH, C7H13-3D2OOH, C7H13-3D5OOH, C7H13-3D6OOH, C7H13-3D7OOH, C7H13O12-3OOH, C7H13O12-4OOH, C7H13O12-5OOH, C7H13O12-6OOH, C7H13O13-2OOH, C7H13O13-4OOH, C7H13O13-5OOH, C7H13O13-6OOH, C7H13O13-7OOH, C7H13O14-2OOH, C7H13O14-3OOH, C7H13O14-5OOH, C7H13O14-6OOH, C7H13O14-7OOH, C7H13O15-2OOH, C7H13O15-3OOH, C7H13O15-4OOH, C7H13O15-6OOH, C7H13O15-7OOH, C7H13O23-1OOH, C7H13O23-4OOH, C7H13O23-5OOH, C7H13O23-6OOH, C7H13O23-7OOH, C7H13O24-1OOH, C7H13O24-3OOH, C7H13O24-5OOH, C7H13O24-6OOH, C7H13O24-7OOH, C7H13O25-1OOH, C7H13O25-3OOH, C7H13O25-4OOH, C7H13O25-6OOH, C7H13O25-7OOH, C7H13O26-1OOH, C7H13O26-3OOH, C7H13O26-4OOH, C7H13O34-1OOH, C7H13O34-2OOH, C7H13O34-5OOH, C7H13O34-6OOH, C7H13O34-7OOH, C7H13O35-1OOH, C7H13O35-2OOH, C7H13O35-4OOH, C7KET12O, C7KET13O, C7KET14O, C7KET15O, C7KET21O, C7KET23O, C7KET24O, C7KET25O, C7KET26O, C7KET31O, C7KET32O, C7KET34O, C7KET35O, C7KET36O, C7KET37O, C7KET41O, C7KET42O, C7KET43O, C7Y24, C7Y13, C7Y35, C7H14OOH1-2O, C7H14OOH1-3O, C7H14OOH1-4O, C7H14OOH1-5O, C7H14OOH2-1O, C7H14OOH2-3O, C7H14OOH2-4O, C7H14OOH2-5O, C7H14OOH2-6O, C7H14OOH3-1O, C7H14OOH3-2O, C7H14OOH3-4O, C7H14OOH3-5O, C7H14OOH3-6O, C7H14OOH3-7O, C7H14OOH4-1O, C7H14OOH4-2O, C7H14OOH4-3O, C6H11O13-6, C6H11O14-6, C6H11O15-6, C6H11O23-1, C6H11O23-6, C6H11O24-1, C6H11O24-6, C6H11O34-1, C6Y3-6J, C6Y3-1J, C6Y2, NC7H16, C7H15-1, C7H15-2, C7H15-3, C7H15-4, C8H16-3, I3C8D1, I2C8D3, I4C8D2, C7H13-1D3O, C7H13-2D1O, C7H13-2D4O, C7H13-3D5O, C7H14OH-1J2, C7H14OH-2J1, C7H14OH-2J3, C7H14OH-3J2, C7H14OH-3J4, C7H14OH-4J3, C7H14OH-1O2-2, C7H14OH-2O2-1, C7H14OH-2O2-3, C7H14OH-3O2-2, C7H14OH-3O2-4, C7H14OH-4O2-3, C7H13OH1Q2-1, C7H13OH1Q2-3, C7H13OH1Q2-4, C7H13OH1Q2-5, C7H13OH1Q2-6, C7H13OH2Q1-2, C7H13OH2Q1-3, C7H13OH2Q1-4, C7H13OH1-1, C7H13OH1-2, C7H13OH2-1, C7H13OH1O1-2, C7H13OH1O2-3, C7H13OH1O2-4, C7H13OH1O2-5, C7H13OH1O2-6, C7H13OH2O1-2, C7H13OH2O1-3, C7H13OH2O1-4, C7H13OH1Q2-3O2, C7H13OH1Q2-4O2, C7H13OH1Q2-5O2, C7H13OH1Q2-6O2, C7H13OH2Q1-3O2, C7H13OH2Q1-4O2, C7H123OH1Q2, C7H124OH1Q2, C7H125OH1Q2, C7H122OH2Q1, C7H123OH2Q1, C7H124OH2Q1, C7H13OH1KET2-3, C7H13OH1KET2-4, C7H13OH1KET2-5, C7H13OH2KET1-3, C7H13OH2KET1-4, C7H131-1O2, C7H131-2O2, C7H131-3O2, C7H131-4O2, C7H131-5O2, C7H131-6O2, C7H131-7O2, C7H121OOH3-1, C7H121OOH3-4, C7H121OOH3-5, C7H121OOH3-6, C7H121OOH4-1, C7H121OOH4-2, C7H121OOH4-3, C7H121OOH4-5, C7H121OOH4-6, C7H121OOH4-7, C7H121OOH5-2, C7H121OOH5-3, C7H121OOH5-4, C7H121OOH5-6, C7H121OOH5-7, C7H121OOH6-3, C7H121OOH6-4, C7H121OOH6-5, C7H121OOH6-7, C7H121OOH7-4, C7H121OOH7-5, C7H121OOH7-6, C7H122OOH4-2, C7H122OOH5-3, C7H122OOH5-2, 'C7H121-3,4OOH', C7H121O-3-4OOH, 'C7H121-3,5OOH', C7H121O-3-5OOH, 'C7H121-3,6OOH', C7H121O-3-6OOH, C7H121O2-4, C7H121O3-4, C7H121O3-5, C7H121O3-6, C7H121O4-5, C7H121O4-6, C7H121O4-7, C7H121O5-6, C7H121O5-7, C7H121O6-7, C7H121OOH3-4O2, C7H121OOH3-5O2, C7H121OOH3-6O2, C7H121OOH4-3O2, C7H121OOH4-5O2, C7H121OOH4-6O2, C7H121OOH4-7O2, C7H121OOH5-3O2, C7H121OOH5-4O2, C7H121OOH5-6O2, C7H121OOH5-7O2, C7H121OOH6-3O2, C7H121OOH6-4O2, C7H121OOH6-5O2, C7H121OOH6-7O2, C7H121OOH7-4O2, C7H121OOH7-5O2, C7H121OOH7-6O2, C7H122OOH4-1O2, C7H122OOH6-1O2, C7H11D14-3OOH, C7H11D15-3OOH, C7H11D16-3OOH, C7H11D15-4OOH, C7H11D16-4OOH, C7H11D13-5OOH, C7H11D13-6OOH, C7H11D14-6OOH, C7H11D13-7OOH, C7H11D14-7OOH, C7H11D15-7OOH, C7H121KET34, C7H121KET35, C7H121KET36, C7H121KET43, C7H121KET45, C7H121KET46, C7H121KET47, C7H121KET53, C7H121KET54, C7H121KET56, C7H121KET57, C7H121KET63, C7H121KET64, C7H121KET65, C7H121KET67, C7H121KET74, C7H121KET75, C7H121KET76, C7H121KET34O, C7H121KET35O, C7H121KET36O, C7H121KET43O, C7H121KET45O, C7H121KET46O, C7H121KET47O, C7H121KET53O, C7H121KET54O, C7H121KET56O, C7H121KET57O, C7H121KET63O, C7H121KET64O, C7H121KET65O, C7H121KET67O, C7H121KET74O, C7H121KET75O, C7H121KET76O, C7H121-3, C7H121-4, C7H121-5, C7H121-6, CVCCVCCOJCC, CVCCJCVCCC, CVCCOJCVCCC, CVCCJCCVCC, CVCCOJCCVCC, CVCCJCCCVC, CVCCOJCCCVC, C5D2Y1-1R, C4Y1-3OR, C6D2Y1, C6D2Y1-1R, C7H14-1, C7H14-2, C7H14-3, C7H131-1, C7H131-2, C7H131-3, C7H131-4, C7H131-5, C7H131-6, C7H131-7, C7H132-4, C7H132-5, C7H132-6, C7H132-7, C7H133-1, C7H133-5, C7H133-6, C7H133-7, H15DE25DM-AO, H15DE25DM-SO, H15DE2M-T, IC4H7CHO, H15DE25DM, H15DE25DM-S, H15DE25DM-A, L-C6H4, C-C6H4, C6H3, C6H2, C6H5OO, C6H5OOH, C6H6, FULVENE, C6H5, OC6H4OH, O-C6H4O2, P-C6H4O2, O-OC6H5OJ, P-OC6H5OJ, P-C6H3O2, C6H5OH, C6H5O, C6H4OH, CVCCJCVCOH, CVCCVCCOH, C5H5OH, C5H5O, C5H4OH, C5H4O, C5H3O, CJVCCVCCVO, CVCCVCCJVO, CJVCCVO, HOCVCCVO, HOCVCCJVO, OC5H7O, OC4H6O, OC4H5O, O2CCHOOJ, C5H6, C5H5, C5H6-L, C#CCVCCJ, C5H7, BZCOOH, O-O2C6H4CH3, OC6H4CH2, C6H5CH2OO, C6H5CH3, C6H5CH2, C6H4CH3, C7H6, C7H5, C6H5CHO, C6H5CO, OCH3C6H4O, HOC6H4CH2O, HOC6H4CHO, HOC6H4CO, HOC6H4CH2OOH, HOC6H4CH2OO, HOC6H4CH3, HOC6H4CH2, OC6H4CH3, C6H5CH2OH, C6H5CHOH, C6H5CH2O, C6H5CHOOCH3, C6H5CH2CH2OO, C6H5C2H5, C6H5C2H, C6H5CHCH3, C6H5CH2CH2, C6H5C2H3, C6H5CCH2, C6H5CHCH, C14H13OOH, C14H13OO, C14H12OOH, C14H12O2H-1O2, C14H11O-1O2H, C14H13O, C14H12O, C14H14, C14H13, C14H12, C14H11, IND, C10H9, C10H10, C5H5CH3, C9H7, C9H6O, NAPH, NAPH-, NAPHV, NAPHO, FLUORENE, C14H10, C16H10, NO, HCN, NH3, NH2, NH, N, NNH, N2H4, N2H3, N2H2, H2NN, NH2OH, H2NO, HNOH, HNO, HON, NO2, HONO, HNO2, NO3, HONO2, N2O, HNC, CN, HNCO, HOCN, HCNO, NCO, HNO3, NCN, HNCN, NCNO, NCNOH, HNCNH, NCCN, CH3NO, CH2NO, C2H5NO, CH3CHNO, CH2CHNO, CHCHNO, CH3NO2, CH2NO2, C2H5NO2, CH2CH2NO2, CH3CHNO2, CH3ONO, CH3ONO2, CH3CH2ONO, CH3CH2ONO2, CH3NH2, CH2NH2, CH3NH, CH2NH, H2CN, HCNH, CH3CH2NH2, CH2CH2NH2, CH3CHNH2, CH3CH2NH, CH2CHNH2, CH3CHNH, CH2CHNH, CH2CNH2, CH3CNH, CH3CHN, CHCHNH2, CH3CN, CHCNH2, CH2CNH, CH2CHN, CH2CHN(S), C-C2H3N, CH2CN, CHCNH, H2NCHO, H2NCO, CH3NHCH3, CH3NHCH2, CH3NCH3, CH3NCH2, CH2NCH2, CH3NCH, B13DE2M-3, BUTA123TRIENE, IC5D1T3, IC5D1T3-1J, IC5D1T3-1V, IC5D1T3-4J, IC5T1, IC5T1-3, IC5T1-4, MCP] kinetics: gas transport: mixture-averaged state: {T: 300.0, P: 1 atm} species: - name: AR composition: {Ar: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491] - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491] note: |- <001_DILUENTS_001_UNDEFINED_UNDEFINED> \COMMENT: G 5/97 transport: model: gas geometry: atom well-depth: 127.697 diameter: 3.462 polarizability: 1.609 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: N2 composition: {N: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12, -1046.97628, 2.96747038] - [2.95257637, 1.3969004e-03, -4.92631603e-07, 7.86010195e-11, -4.60755204e-15, -923.948688, 5.87188762] note: '\COMMENT: G 8/02' transport: model: gas geometry: linear well-depth: 97.839 diameter: 3.61 polarizability: 1.756 rotational-relaxation: 4.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: HE composition: {He: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] note: '\COMMENT: G 5/97' transport: model: gas geometry: atom well-depth: 11.442 diameter: 2.715 polarizability: 0.204 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: H2 composition: {H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, -917.935173, 0.683010238] - [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16, -813.065581, -1.02432865] note: |- <002_H2_O2_001_H2_PYROSPEC> \COMMENT: TPIS78 transport: model: gas geometry: linear well-depth: 304.69 diameter: 2.19 polarizability: 0.775 rotational-relaxation: 280.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: H composition: {H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285] - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285] note: '\COMMENT: L 6/94' transport: model: gas geometry: atom well-depth: 541.672 diameter: 1.53 polarizability: 0.666 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: O2 composition: {O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, -1063.94356, 3.65767573] - [3.66096065, 6.56365811e-04, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15, -1215.97718, 3.41536279] note: |- <002_H2_O2_002_O2_PYROSPEC> \COMMENT: RUS 89 transport: model: gas geometry: linear well-depth: 676.424 diameter: 3.069 polarizability: 1.487 rotational-relaxation: 3.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: O composition: {O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, 2.91222592e+04, 2.05193346] - [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16, 2.9226012e+04, 4.92229457] note: '\COMMENT: L 1/90' transport: model: gas geometry: atom well-depth: 235.686 diameter: 2.485 polarizability: 0.744 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: H2O composition: {H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12, -3.0293726e+04, -0.84900901] - [2.6770389, 2.9731816e-03, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15, -2.9885894e+04, 6.88255] note: |- <002_H2_O2_003_H2O_PYROSPEC> \COMMENT: L 5/89 transport: model: gas geometry: nonlinear well-depth: 637.056 diameter: 2.943 dipole: 1.851 polarizability: 1.407 rotational-relaxation: 4.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: OH composition: {H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12, 3368.89836, -0.103998477] - [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15, 3697.80808, 5.84494652] note: '\COMMENT: IU3/03' transport: model: gas geometry: linear well-depth: 514.598 diameter: 2.582 dipole: 1.635 polarizability: 1.077 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: OHV composition: {H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [3.637266, 1.85091e-04, -1.6761646e-06, 2.387202e-09, -8.431442e-13, 5.00213e+04, 1.3588605] - [2.88273, 1.0139743e-03, -2.276877e-07, 2.174683e-11, -5.126305e-16, 5.0265e+04, 5.595712] note: '\COMMENT: 121286' transport: model: gas geometry: linear well-depth: 80.0 diameter: 2.75 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: H2O2 composition: {H: 2, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12, -1.77067437e+04, 3.27373319] - [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14, -1.80071775e+04, 0.664970694] note: |- <002_H2_O2_004_H2O2_PYROSPEC> \COMMENT: T 8/03 transport: model: gas geometry: nonlinear well-depth: 1361.148 diameter: 3.179 dipole: 1.702 polarizability: 2.239 rotational-relaxation: 3.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: HO2 composition: {H: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 5000.0] data: - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, 264.018485, 3.7166622] - [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16, 31.0206839, 2.95767672] note: '\COMMENT: T 1/09' transport: model: gas geometry: nonlinear well-depth: 963.003 diameter: 3.129 dipole: 2.146 polarizability: 1.959 rotational-relaxation: 3.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: theoret trans' - name: HOCO composition: {C: 1, H: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.92207919, 7.62453859e-03, 3.29884437e-06, -1.07135205e-08, 5.11587057e-12, -2.30281524e+04, 11.2925886] - [5.39206152, 4.11221455e-03, -1.481949e-06, 2.3987546e-10, -1.43903104e-14, -2.38606717e+04, -2.23529091] note: |- <003_C1_001_CO_HTOXID> \COMMENT: T05/06 transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CO composition: {C: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.5795335, -6.1035369e-04, 1.0168143e-06, 9.0700586e-10, -9.0442449e-13, -1.4344086e+04, 3.5084093] - [3.0484859, 1.3517281e-03, -4.8579405e-07, 7.8853644e-11, -4.6980746e-15, -1.4266117e+04, 6.0170977] note: |- <003_C1_001_CO_PYROSPEC> \COMMENT: RUS 79 transport: model: gas geometry: linear well-depth: 98.1 diameter: 3.65 polarizability: 1.95 rotational-relaxation: 1.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CO2 composition: {C: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.356813, 8.9841299e-03, -7.1220632e-06, 2.4573008e-09, -1.4288548e-13, -4.8371971e+04, 9.9009035] - [4.6365111, 2.7414569e-03, -9.9589759e-07, 1.6038666e-10, -9.1619857e-15, -4.9024904e+04, -1.9348955] note: '\COMMENT: L 7/88' transport: model: gas geometry: linear well-depth: 244.0 diameter: 3.763 polarizability: 2.65 rotational-relaxation: 2.1 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3O2H composition: {C: 1, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.90540897, 0.0174994735, 5.2824363e-06, -2.52827275e-08, 1.34368212e-11, -1.68894632e+04, 11.3741987] - [7.76538058, 8.61499712e-03, -2.98006935e-06, 4.68638071e-10, -2.75339255e-14, -1.82979984e+04, -14.3992663] note: |- <003_C1_002_CH4_LTOXID> \COMMENT: A 7/05 transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3O2 composition: {C: 1, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [1.97339205, 0.015354234, -6.37314891e-06, 3.19930565e-10, 2.82193915e-13, 254.278835, 16.9194215] - [6.47970487, 7.4440108e-03, -2.52348555e-06, 3.89577296e-10, -2.25182399e-14, -1562.85441, -8.19477074] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2O2H composition: {C: 1, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [2.88976454, 0.0209465776, -1.75190772e-05, 7.27819787e-09, -1.18912344e-12, 6123.9062, 12.3802076] - [9.24697852, 4.60845541e-03, -1.53501472e-06, 2.3443483e-10, -1.34573106e-14, 4115.29953, -21.1503248] note: '\COMMENT: 9/ 1/12' transport: model: gas geometry: nonlinear well-depth: 238.4 diameter: 3.496 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH4 composition: {C: 1, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.14911468, -0.0136622009, 4.91453921e-05, -4.84246767e-08, 1.66603441e-11, -1.02465983e+04, -4.63848842] - [1.65326226, 0.0100263099, -3.31661238e-06, 5.36483138e-10, -3.14696758e-14, -1.00095936e+04, 9.90506283] note: |- <003_C1_002_CH4_PYROSPEC> \COMMENT: G 8/99 transport: model: gas geometry: nonlinear well-depth: 141.4 diameter: 3.746 polarizability: 2.6 rotational-relaxation: 13.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3 composition: {C: 1, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12, 1.6422716e+04, 1.6735354] - [2.9781206, 5.797852e-03, -1.97558e-06, 3.072979e-10, -1.7917416e-14, 1.6509513e+04, 4.7224799] note: '\COMMENT: IU0702' transport: model: gas geometry: linear well-depth: 144.0 diameter: 3.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2 composition: {C: 1, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.71757846, 1.2739126e-03, 2.17347251e-06, -3.488585e-09, 1.65208866e-12, 4.58723866e+04, 1.75297945] - [3.14631886, 3.03671259e-03, -9.96474439e-07, 1.5048358e-10, -8.57335515e-15, 4.60412605e+04, 4.72341711] note: '\COMMENT: IU3/03' transport: model: gas geometry: linear well-depth: 144.0 diameter: 3.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2(S) composition: {C: 1, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.19331325, -2.33105184e-03, 8.15676451e-06, -6.62985981e-09, 1.93233199e-12, 5.03662246e+04, -0.74673431] - [3.13501686, 2.89593926e-03, -8.1666809e-07, 1.13572697e-10, -6.36262835e-15, 5.05040504e+04, 4.06030621] note: '\COMMENT: IU6/03' transport: model: gas geometry: linear well-depth: 144.0 diameter: 3.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C composition: {C: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.5542395, -3.2153772e-04, 7.3379223e-07, -7.3223487e-10, 2.6652144e-13, 8.5442681e+04, 4.5313085] - [2.605583, -1.9593434e-04, 1.0673722e-07, -1.642394e-11, 8.187058e-16, 8.5411742e+04, 4.1923868] note: '\COMMENT: L 7/88' transport: model: gas geometry: atom well-depth: 71.4 diameter: 3.298 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH composition: {C: 1, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.4897583, 3.243216e-04, -1.6899751e-06, 3.162842e-09, -1.4061803e-12, 7.0612646e+04, 2.0842841] - [2.5209369, 1.7653639e-03, -4.614766e-07, 5.9289675e-11, -3.3474501e-15, 7.0946769e+04, 7.4051829] note: '\COMMENT: IU3/03' transport: model: gas geometry: linear well-depth: 80.0 diameter: 2.75 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CHV composition: {C: 1, H: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [3.200202, 2.072875e-03, -5.134431e-06, 5.73389e-09, -1.955533e-12, 1.0393714e+05, 3.331587] - [2.196223, 2.340381e-03, -7.058201e-07, 9.007582e-11, -3.85504e-15, 1.0419559e+05, 9.178373] note: '\COMMENT: 073003' transport: model: gas geometry: linear well-depth: 80.0 diameter: 2.75 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OH composition: {C: 1, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.65851051, -0.0162983419, 6.91938156e-05, -7.58372926e-08, 2.8042755e-11, -2.56119736e+04, -0.897330508] - [3.52726795, 0.0103178783, -3.62892944e-06, 5.77448016e-10, -3.42182632e-14, -2.60028834e+04, 5.16758693] note: |- <003_C1_003_CH3OH_PYROSPEC> \COMMENT: T06/02 transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3O composition: {C: 1, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.71180502, -2.80463306e-03, 3.76550971e-05, -4.73072089e-08, 1.8658842e-11, 1295.6976, 6.57240864] - [4.75779238, 7.44142474e-03, -2.69705176e-06, 4.38090504e-10, -2.63537098e-14, 378.11194, -1.96680028] note: '\COMMENT: IU1/03' transport: model: gas geometry: nonlinear well-depth: 417.0 diameter: 3.69 dipole: 1.7 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2OH composition: {C: 1, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.47834367, -1.3507031e-03, 2.7848498e-05, -3.6486906e-08, 1.4790745e-11, -3500.7289, 3.309135] - [5.0931437, 5.9476126e-03, -2.0649746e-06, 3.23008173e-10, -1.88125902e-14, -4034.0964, -1.84691493] note: '\COMMENT: IU2/03' transport: model: gas geometry: nonlinear well-depth: 417.0 diameter: 3.69 dipole: 1.7 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HO2CHO composition: {C: 1, H: 2, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [2.42464726, 0.021970638, -1.68705546e-05, 6.25612194e-09, -9.11645843e-13, -3.54828006e+04, 17.5027796] - [9.87503878, 4.64663708e-03, -1.67230522e-06, 2.68624413e-10, -1.59595232e-14, -3.80502496e+04, -22.4939155] note: |- <003_C1_004_CH2O_LTOXID> \COMMENT: 6/26/95 THERM transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOCH2O2H composition: {C: 1, H: 4, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.535189713, 0.0373266553, -3.15299511e-05, 1.30352583e-08, -2.11473264e-12, -3.86609415e+04, 27.1776082] - [12.4531886, 7.1822111e-03, -2.47029548e-06, 3.85611737e-10, -2.24774193e-14, -4.24862928e+04, -35.8745197] note: '\COMMENT: 9/ 1/12' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOCH2O2 composition: {C: 1, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1377.0, 5000.0] data: - [2.82068616, 0.0247857094, -1.66186399e-05, 4.79633095e-09, -4.28087766e-13, -2.22077036e+04, 17.0599803] - [11.6406115, 5.7282604e-03, -2.05362036e-06, 3.29070695e-10, -1.9518836e-14, -2.53505769e+04, -30.7332064] note: '\COMMENT: 9/ 1/12' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OCH2O2H composition: {C: 1, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [0.446349361, 0.0363049606, -3.26130978e-05, 1.37050551e-08, -2.20872791e-12, -1.41972598e+04, 27.2960376] - [12.9622491, 4.21948855e-03, -1.54275194e-06, 2.50413077e-10, -1.49855537e-14, -1.81326406e+04, -38.7016356] note: '\COMMENT: 7/21/14 THERM' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOCH2O composition: {C: 1, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1452.0, 5000.0] data: - [4.11183145, 7.53850697e-03, 3.7733737e-06, -5.38746005e-09, 1.45615887e-12, -2.28023001e+04, 7.46807254] - [6.39521515, 7.43673043e-03, -2.50422354e-06, 3.84879712e-10, -2.21778689e-14, -2.4110884e+04, -6.63865583] note: '\COMMENT: 2/16/99 THERM' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2CHO composition: {C: 1, H: 1, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1368.0, 5000.0] data: - [3.96059309, 0.0106002279, -5.25713351e-06, 1.01716726e-09, -2.87487602e-14, -1.73599383e+04, 11.7807483] - [7.24075139, 4.63312951e-03, -1.63693995e-06, 2.59706693e-10, -1.52964699e-14, -1.87027618e+04, -6.49547212] note: '\COMMENT: 6/26/95 THERM' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOCHO composition: {C: 1, H: 2, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.8983616, -3.5587795e-03, 3.5520538e-05, -4.3849959e-08, 1.7107769e-11, -4.6770609e+04, 7.3495397] - [4.6138316, 6.4496364e-03, -2.2908251e-06, 3.6716047e-10, -2.1873675e-14, -4.751485e+04, 0.84788383] note: '\COMMENT: L 8/88' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OCHO composition: {C: 1, H: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.68825921, -4.14871834e-03, 2.5506601e-05, -2.844739e-08, 1.04422559e-11, -1.69867041e+04, 4.2842648] - [4.14394211, 5.59738818e-03, -1.99794019e-06, 3.16179193e-10, -1.85614483e-14, -1.72459887e+04, 5.07778617] note: '\COMMENT: ATCT/A' transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2O composition: {C: 1, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.79372312, -9.90833322e-03, 3.7321999e-05, -3.79285237e-08, 1.31772641e-11, -1.43791953e+04, 0.602798058] - [3.16952665, 6.1932056e-03, -2.25056366e-06, 3.6597566e-10, -2.20149458e-14, -1.45486831e+04, 6.04207898] note: |- <003_C1_004_CH2O_PYROSPEC> \COMMENT: T 5/11 transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HCO composition: {C: 1, H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.2375461, -3.32075257e-03, 1.40030264e-05, -1.34239995e-08, 4.37416208e-12, 3872.41185, 3.30834869] - [3.92001542, 2.52279324e-03, -6.71004164e-07, 1.05615948e-10, -7.43798261e-15, 3653.42928, 3.58077056] note: '\COMMENT: T 5/03' transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HCOH composition: {C: 1, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-2.82157421, 0.0357331702, -3.8086158e-05, 1.86205951e-08, -3.45957838e-12, 1.12956672e+04, 34.8487757] - [9.18749272, 1.52011152e-03, -6.27603516e-07, 1.09727989e-10, -6.89655128e-15, 7813.64593, -27.3434214] note: '\COMMENT: MAR94' transport: model: gas geometry: nonlinear well-depth: 498.0 diameter: 3.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6O3 composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.5524373, 1.70629316e-03, 9.91146863e-05, -1.31998807e-07, 5.26422498e-11, -5.90301584e+04, 10.6184813] - [9.92478422, 0.0218093198, -7.93042731e-06, 1.29091522e-09, -7.77324725e-14, -6.25507483e+04, -31.2305136] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 500.0 diameter: 6.093 dipole: 2.18 polarizability: 0.237 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5O2H composition: {C: 2, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [1.83755328, 0.0338053586, -2.3754814e-05, 9.31974865e-09, -1.58003428e-12, -2.15814086e+04, 18.0977584] - [10.4823538, 0.0134779879, -4.62179078e-06, 7.18618519e-10, -4.17307436e-14, -2.46578171e+04, -28.4294243] note: |- <004_C2_001_C2H6_LTOXID> \COMMENT: 9/ 1/12 transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5O2 composition: {C: 2, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [3.90351912, 0.0222599212, -1.01610079e-05, 1.71709751e-09, 1.88166738e-14, -5096.54081, 8.9872275] - [9.5028257, 0.0120429839, -4.09491581e-06, 6.33049241e-10, -3.66133788e-14, -7370.69391, -22.171713] note: '\COMMENT: 9/ 1/12' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H6 composition: {C: 2, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.29142572, -5.50154901e-03, 5.99438458e-05, -7.08466469e-08, 2.68685836e-11, -1.15222056e+04, 2.66678994] - [4.04666411, 0.0153538802, -5.47039485e-06, 8.77826544e-10, -5.23167531e-14, -1.24473499e+04, -0.968698313] note: |- <004_C2_001_C2H6_PYROSPEC> \COMMENT: G 8/88 transport: model: gas geometry: nonlinear well-depth: 247.5 diameter: 4.35 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5 composition: {C: 2, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.32730217, 0.0176656753, -6.14926558e-06, -3.01143466e-10, 4.38617775e-13, 1.34284028e+04, 17.1789216] - [5.8878439, 0.0103076793, -3.46844396e-06, 5.32499257e-10, -3.06512651e-14, 1.15065499e+04, -8.49651771] note: '\COMMENT: 8/ 4/ 4 THERM' transport: model: gas geometry: nonlinear well-depth: 247.5 diameter: 4.35 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CHOCHO composition: {C: 2, H: 2, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.8810512, 0.0236386368, -1.83443295e-05, 6.84842963e-09, -9.92733674e-13, -2.6928019e+04, 15.9154793] - [9.75438561, 4.97645947e-03, -1.74410483e-06, 2.75586994e-10, -1.61969892e-14, -2.95832896e+04, -26.1878329] note: |- <004_C2_002_C2H4_HTOXID> \COMMENT: transport: model: gas geometry: linear well-depth: 440.2 diameter: 4.01 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3OOH composition: {C: 2, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.35644398, 0.0337002447, -2.759885e-05, 1.14222854e-08, -1.89488886e-12, -5499.96692, 19.8354466] - [11.5749951, 8.09909174e-03, -2.81808668e-06, 4.42697954e-10, -2.58998042e-14, -8848.52664, -34.3859117] note: '\COMMENT: 4/18/ 8 THERM' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3OO composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [1.09784776, 0.0295333237, -2.2774436e-05, 7.20559155e-09, -3.07929092e-13, 1.13996101e+04, 21.3563583] - [6.04483828, 0.0145511127, -7.50974622e-06, 1.8348828e-09, -1.66689681e-13, 1.01699244e+04, -3.71144913] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3CO2' - name: CHCHO composition: {C: 2, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [2.33256751, 0.0162952986, -9.72052177e-06, 5.15124155e-10, 1.03836514e-12, 2.96585452e+04, 13.9904923] - [4.9263291, 9.71712147e-03, -5.5485598e-06, 1.53068537e-09, -1.64742462e-13, 2.89499494e+04, 0.527874677] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: HCCOH' - name: C2H4 composition: {C: 2, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.481118223, 0.018377806, -9.99633565e-06, 2.73211039e-09, -3.01837289e-13, 5443.86648, 18.5867157] - [5.07061289, 9.11140768e-03, -3.10506692e-06, 4.80733851e-10, -2.78321396e-14, 3663.91217, -6.64501414] note: |- <004_C2_002_C2H4_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 238.4 diameter: 3.496 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3 composition: {C: 2, H: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.25545094, 0.0157481597, -1.12218328e-05, 4.50915682e-09, -7.74861577e-13, 3.47435574e+04, 16.9664043] - [4.99675415, 6.55838271e-03, -2.20921909e-06, 3.39300272e-10, -1.95316926e-14, 3.34604382e+04, -3.01451097] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 265.3 diameter: 3.721 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2O composition: {C: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.86278214, 0.0119701204, -1.80851222e-05, 1.5277773e-08, -5.20063163e-12, 4.43125964e+04, 8.89759099] - [5.42468378, 1.85393945e-03, -5.17932956e-07, 6.7764623e-11, -3.53315237e-15, 4.37161379e+04, -3.69608405] note: |- <004_C2_003_C2H2_HTOXID> \COMMENT: T 8/11 transport: model: gas geometry: linear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: *' - name: C2H2 composition: {C: 2, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.808679682, 0.0233615762, -3.55172234e-05, 2.80152958e-08, -8.50075165e-12, 2.64289808e+04, 13.9396761] - [4.65878489, 4.88396667e-03, -1.60828888e-06, 2.46974544e-10, -1.38605959e-14, 2.57594042e+04, -3.99838194] note: |- <004_C2_003_C2H2_PYROSPEC> \COMMENT: G 1/91 transport: model: gas geometry: linear well-depth: 265.3 diameter: 3.721 rotational-relaxation: 2.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H composition: {C: 2, H: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.89867676, 0.0132988489, -2.80733327e-05, 2.89484755e-08, -1.07502351e-11, 6.7061605e+04, 6.18547632] - [3.66270248, 3.82492252e-03, -1.366325e-06, 2.1345504e-10, -1.23216848e-14, 6.7168379e+04, 3.92205792] note: '\COMMENT: T 5/10' transport: model: gas geometry: linear well-depth: 265.3 diameter: 3.721 rotational-relaxation: 2.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: H2CC composition: {C: 2, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.2815483, 6.9764791e-03, -2.3855244e-06, -1.2104432e-09, 9.8189545e-13, 4.8621794e+04, 5.920391] - [4.278034, 4.7562804e-03, -1.6301009e-06, 2.5462806e-10, -1.4886379e-14, 4.8316688e+04, 0.64023701] note: '\COMMENT: L12/89' transport: model: gas geometry: nonlinear well-depth: 209.0 diameter: 4.1 rotational-relaxation: 2.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2 composition: {C: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.69386038, -1.84767427e-03, 5.23712984e-06, -3.83965401e-09, 8.61135711e-13, 9.83822318e+04, 2.23677006] - [3.25289233, 1.23190307e-03, -4.50354156e-07, 7.49356656e-11, -4.57925077e-15, 9.83737348e+04, 3.95859964] note: '\COMMENT: T05/09' transport: model: gas geometry: linear well-depth: 97.53 diameter: 3.621 polarizability: 1.76 rotational-relaxation: 4.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2C2H4OH composition: {C: 2, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1506.0, 5000.0] data: - [7.040098, 0.0159564166, 2.21097416e-06, -7.05197355e-09, 2.08266026e-12, -2.24524432e+04, -1.75361758] - [12.7503881, 0.0111514325, -3.83473891e-06, 5.98155829e-10, -3.48372108e-14, -2.52770876e+04, -35.4317608] note: |- <004_C2_004_C2H5OH_LTOXID> \COMMENT: 9/ 1/12 THERM transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H4O2H composition: {C: 2, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.75788364, 0.0288271987, -2.08302264e-05, 8.47401397e-09, -1.4861761e-12, 3001.53893, 15.9921711] - [10.0590614, 0.0113378955, -3.89403387e-06, 6.06090687e-10, -3.52212353e-14, 424.048653, -23.2086536] note: '\COMMENT: 9/ 1/12' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H4O1-2 composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.7590532, -9.441218e-03, 8.0309721e-05, -1.0080788e-07, 4.0039921e-11, -7560.8143, 7.8497475] - [5.4887641, 0.01204619, -4.3336931e-06, 7.0028311e-10, -4.1949088e-14, -9180.4251, -7.0799605] note: '\COMMENT: L 8/88' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3O1-2 composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.58349017, -6.02275805e-03, 6.32426867e-05, -8.18540707e-08, 3.30444505e-11, 1.85681353e+04, 9.59725926] - [5.60158035, 9.17613962e-03, -3.28028902e-06, 5.27903888e-10, -3.15362241e-14, 1.71446252e+04, -5.47228512] note: '\COMMENT: A 1/05' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5OH composition: {C: 2, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.215805861, 0.0295228396, -1.68271048e-05, 4.49484797e-09, -4.02451543e-13, -2.94851823e+04, 24.5725052] - [8.14483865, 0.0128314052, -4.29052743e-06, 6.55971721e-10, -3.76506611e-14, -3.24005526e+04, -18.6241126] note: |- <004_C2_004_C2H5OH_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5O composition: {C: 2, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1467.0, 5000.0] data: - [2.90353584, 0.0177256708, -2.69624757e-06, -3.45830533e-09, 1.25224784e-12, -3289.3029, 11.3545591] - [8.19120635, 0.0110391986, -3.75270536e-06, 5.80275784e-10, -3.35735146e-14, -5668.47208, -19.0131344] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC2H4OH composition: {C: 2, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.59479867, 0.0227100669, -1.39473846e-05, 4.70095591e-09, -6.90044236e-13, -4914.86975, 14.3240718] - [8.0675015, 0.0106143554, -3.5799936e-06, 5.5036376e-10, -3.17051769e-14, -6927.47939, -15.3833428] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC2H4OH composition: {C: 2, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [1.46281093, 0.0239193995, -1.30667185e-05, 3.10615465e-09, -1.85896007e-13, -8007.90323, 19.2547092] - [8.15007136, 0.0102549305, -3.40137764e-06, 5.17509965e-10, -2.96128942e-14, -1.05014386e+04, -17.3134615] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2CH2CHO composition: {C: 2, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-1.29465843, 0.0444936393, -4.26577074e-05, 2.0739195e-08, -3.96828771e-12, -1.18275628e+04, 36.0778797] - [11.1807543, 9.14479256e-03, -3.15089833e-06, 4.91944238e-10, -2.8663918e-14, -1.55790331e+04, -28.789274] note: |- <004_C2_005_CH3CHO_LTOXID> \COMMENT: BOZ_03 transport: model: gas geometry: nonlinear well-depth: 275.049 diameter: 5.428 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HO2CH2CO composition: {C: 2, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [2.22681686, 0.035678138, -3.26401909e-05, 1.47651988e-08, -2.6479438e-12, -1.18735095e+04, 19.1581197] - [10.4146322, 0.0112680116, -5.17494839e-06, 1.00333285e-09, -6.68165911e-14, -1.40955672e+04, -22.78944] note: '\COMMENT: BOZ_03' transport: model: gas geometry: nonlinear well-depth: 279.007 diameter: 5.505 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CO2 composition: {C: 2, H: 2, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [1.58410663, 0.0255753337, -1.92389918e-05, 4.43061572e-09, 7.05951245e-13, -915.619463, 18.0375721] - [7.65364625, 8.11459788e-03, -3.27402215e-06, 6.0472528e-10, -4.19318185e-14, -2470.39852, -12.9488037] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 899.0 diameter: 5.64 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHO composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, -2.1572878e+04, 4.1030159] - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, -2.2593122e+04, -3.4807917] note: |- <004_C2_005_CH3CHO_PYROSPEC> \COMMENT: L 8/88 transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CO composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.0358705, 8.7729487e-04, 3.071001e-05, -3.9247565e-08, 1.5296869e-11, -2682.0738, 7.8617682] - [5.3137165, 9.1737793e-03, -3.3220386e-06, 5.3947456e-10, -3.2452368e-14, -3645.0414, -1.6757558] note: '\COMMENT: IU2/03' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CHO composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [0.986311004, 0.0224920216, -1.64812936e-05, 5.86617239e-09, -6.81551147e-13, 1071.63704, 19.5196726] - [3.6302633, 0.0141239404, -7.16478146e-06, 1.76263004e-09, -1.70391996e-13, 429.875072, 6.20577997] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2COHCO composition: {C: 3, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [1.2434137, 0.0471484739, -5.44200189e-05, 2.95970356e-08, -6.01447282e-12, -1.65555219e+04, 16.8301276] - [13.1285142, 6.17948608e-03, -1.93387986e-06, 2.81892606e-10, -1.56244314e-14, -1.93507932e+04, -42.2958094] note: |- <004_C2_006_C2H3OH_LTOXID> \COMMENT: 9/25/15 transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: HOC*CCJ*O' - name: C2H3OH composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-0.12797226, 0.0338506073, -3.30644935e-05, 1.64858739e-08, -3.19935455e-12, -1.59914544e+04, 23.0438601] - [8.32598158, 8.03387281e-03, -2.63928405e-06, 3.98410726e-10, -2.26551155e-14, -1.83221436e+04, -20.2080305] note: |- <004_C2_006_C2H3OH_PYROSPEC> \COMMENT: 2/ 3/ 9 THERM transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H2OH composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.641642616, 0.0261903633, -2.3038537e-05, 1.02804704e-08, -1.81971416e-12, 1.48276951e+04, 20.6750999] - [8.20268447, 5.92989165e-03, -1.99194448e-06, 3.05794341e-10, -1.76114732e-14, 1.24881328e+04, -18.9670436] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 224.7 diameter: 4.162 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC2H2OH composition: {C: 2, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.63791895, 0.0264968839, -2.74821415e-05, 1.43110557e-08, -2.85794966e-12, 1.11467016e+04, 15.8714777] - [7.99235139, 5.83109353e-03, -1.89242965e-06, 2.83129118e-10, -1.59933287e-14, 9512.37374, -16.2058375] note: '\COMMENT: 9/25/15' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3CO' - name: CH2CO composition: {C: 2, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [1.81422511, 0.019900859, -2.21416008e-05, 1.45028521e-08, -3.98877068e-12, -7053.94926, 13.6079359] - [5.35869367, 6.95641586e-03, -2.64802637e-06, 4.65067592e-10, -3.0864182e-14, -7902.94013, -3.98525731] note: |- <004_C2_007_CH2CO_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HCCO composition: {C: 2, H: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.87607969, 0.0221205418, -3.58869325e-05, 3.05402541e-08, -1.01281069e-11, 2.0163384e+04, 13.696829] - [5.91479333, 3.7140873e-03, -1.3013701e-06, 2.06473345e-10, -1.21476759e-14, 1.93596301e+04, -5.50567269] note: '\COMMENT: T 4/09' transport: model: gas geometry: nonlinear well-depth: 150.0 diameter: 2.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HCCOH composition: {C: 2, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.05541154, 0.0252003372, -3.80821654e-05, 3.09890632e-08, -9.89799902e-12, 9768.72113, 12.2271534] - [6.37509678, 5.49429011e-03, -1.88136576e-06, 2.93803536e-10, -1.71771901e-14, 8932.77676, -8.24498007] note: '\COMMENT: T12/09' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2COOH composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1058.0, 5000.0] data: - [2.92688293, 0.0179294703, 4.4942781e-06, -1.67263265e-08, 6.86762832e-12, -2.97543074e+04, 12.0349895] - [7.9836337, 0.0118141983, -5.27086059e-06, 1.043317e-09, -7.61676344e-14, -3.15520596e+04, -16.085263] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 784.947 diameter: 4.04 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CCO composition: {C: 3, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 450.61, 5000.0] data: - [3.34387132, 0.0174325291, 2.97569379e-06, -3.67906168e-08, 3.40290463e-11, 1.96149582e+04, 11.3253443] - [4.07733162, 0.0156711833, -6.97158858e-06, 1.31787764e-09, -9.17660519e-14, 1.95006394e+04, 7.83646777] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 749.596 diameter: 5.14 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3COH composition: {C: 2, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 1002.18, 5000.0] data: - [2.84111291, 0.0224591992, -1.53305901e-05, 2.7961625e-09, 8.86886968e-13, 2.46301178e+04, 10.7098389] - [7.92846957, 8.1587547e-03, -2.91410601e-06, 5.15186396e-10, -3.55331439e-14, 2.33088834e+04, -15.3492432] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CO3H composition: {C: 2, H: 4, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.24135876, 0.0337963514, -2.53887482e-05, 9.67583587e-09, -1.49266157e-12, -4.24677831e+04, 17.0668133] - [12.5060485, 9.47789695e-03, -3.30402246e-06, 5.19630793e-10, -3.04233568e-14, -4.59856703e+04, -37.9195947] note: |- <004_C2_008_ACID_PYROSPEC> \COMMENT: 6/26/95 THERM transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CO3 composition: {C: 2, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [3.60373432, 0.0270080341, -2.08293438e-05, 8.50541104e-09, -1.4384611e-12, -2.34205171e+04, 11.2014914] - [11.2522498, 8.33652672e-03, -2.8901453e-06, 4.52781734e-10, -2.64354456e-14, -2.60238584e+04, -29.6370457] note: '\COMMENT: 4/ 3/ 0 THERM' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CO2 composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.37440768, 0.0249115604, -1.74308894e-05, 6.24799508e-09, -9.09516835e-13, -2.7233015e+04, 18.1405454] - [8.54059736, 8.32951214e-03, -2.8472201e-06, 4.41927196e-10, -2.56373394e-14, -2.97290678e+04, -20.3883545] note: '\COMMENT: 2/14/95 THERM' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCH2O2H composition: {C: 2, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.05786981, 0.0436787095, -3.46383899e-05, 1.4480883e-08, -2.46100643e-12, -3.68851076e+04, 24.3391936] - [12.8159161, 0.0134818095, -4.50397729e-06, 6.88229286e-10, -3.9488368e-14, -4.06745921e+04, -37.8047802] note: |- <004_C2_009_CH3OCH3_LTOXID> \COMMENT: 2/12/14 THERM transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCH2O2 composition: {C: 2, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1441.0, 5000.0] data: - [3.39930541, 0.0309460407, -1.92548181e-05, 5.76033887e-09, -6.16081571e-13, -2.04433218e+04, 13.9429608] - [11.9179361, 0.0119412867, -3.93526185e-06, 5.95756132e-10, -3.39597705e-14, -2.34231833e+04, -32.0096863] note: '\COMMENT: 2/12/14 THERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2OCH2O2H composition: {C: 2, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [0.162245477, 0.0476101093, -4.52046954e-05, 2.18379311e-08, -4.11295947e-12, -1.464981e+04, 29.8253164] - [12.3892901, 0.0111758961, -3.59249095e-06, 5.34196366e-10, -3.00536541e-14, -1.80551598e+04, -32.9576862] note: '\COMMENT: 2/12/14 THERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2CH2OCH2O2H composition: {C: 2, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [2.39977678, 0.0539881943, -4.87969524e-05, 2.19792134e-08, -3.86106979e-12, -3.37824638e+04, 23.0683371] - [17.7378326, 0.0113589899, -3.67382539e-06, 5.49255712e-10, -3.10405899e-14, -3.82903058e+04, -56.6609932] note: '\COMMENT: 2/12/14 ERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HO2CH2OCHO composition: {C: 2, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.21909586, 0.0428858235, -3.17634222e-05, 1.11542676e-08, -1.49753153e-12, -5.79287926e+04, 24.9759193] - [15.7136128, 9.64430166e-03, -3.44136025e-06, 5.49722196e-10, -3.25360322e-14, -6.29409094e+04, -52.9505242] note: '\COMMENT: 2/12/14 THERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OCH2OCHO composition: {C: 2, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1523.0, 5000.0] data: - [1.89539692, 0.0274118545, -1.3647609e-05, 1.26325603e-09, 5.17970476e-13, -4.2787944e+04, 20.2333278] - [12.40132, 7.83738243e-03, -2.82992688e-06, 4.55558739e-10, -2.71061389e-14, -4.6845347e+04, -37.8084549] note: '\COMMENT: 5/29/14 THERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOCH2OCO composition: {C: 2, H: 3, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1443.0, 5000.0] data: - [5.95255071, 8.42196282e-03, 1.36741678e-05, -1.46786275e-08, 3.84143533e-12, -4.44470269e+04, 2.85657217] - [11.149841, 9.3473652e-03, -3.35541548e-06, 5.38037115e-10, -3.19260183e-14, -4.75012119e+04, -29.5983867] note: '\COMMENT: 5/29/14 THERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCH2OH composition: {C: 2, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2014.0, 5000.0] data: - [3.15851876, 0.0244325751, -8.66984784e-06, -5.93319328e-11, 4.36400003e-13, -4.54488899e+04, 13.0511235] - [8.7098157, 0.0153602372, -5.41003788e-06, 8.60573446e-10, -5.08819752e-14, -4.76607115e+04, -18.0226702] note: '\COMMENT: 2/ 9/96 THERM' transport: model: gas geometry: nonlinear well-depth: 405.54 diameter: 5.69 rotational-relaxation: 1.0 note: '\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT:' - name: CH3OCH2O composition: {C: 2, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1523.0, 5000.0] data: - [5.63414373, 8.92830283e-03, 1.37225633e-05, -1.40497059e-08, 3.54625624e-12, -2.22825214e+04, 1.93588846] - [9.81288609, 0.0121313106, -4.30285768e-06, 6.84443177e-10, -4.03862658e-14, -2.50760742e+04, -25.1866352] note: '\COMMENT: 5/15/14 THERM' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCH3 composition: {C: 2, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.75480003, 9.94330522e-03, 2.0465892e-05, -2.65048607e-08, 9.2039814e-12, -2.38174871e+04, 7.12147313] - [1.1385197, 0.0258202899, -1.29425822e-05, 3.14818537e-09, -3.01294764e-13, -2.35157473e+04, 18.5133202] note: |- <004_C2_009_CH3OCH3_PYROSPEC> \AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCH2 composition: {C: 2, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.93734319, 9.90763869e-03, 1.63345997e-05, -2.34568933e-08, 8.57704791e-12, -1325.47779, 7.99274498] - [2.7430013, 0.0206529566, -1.03925669e-05, 2.54086134e-09, -2.44516053e-13, -1329.86515, 12.4007048] note: '\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCHO composition: {C: 2, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.95242735, 6.27936769e-03, 3.21013314e-05, -3.93941104e-08, 1.3618557e-11, -4.47899337e+04, 9.26882234] - [1.5582156, 0.0263651102, -1.49021985e-05, 3.93577994e-09, -3.99334221e-13, -4.47996443e+04, 18.2846496] note: |- <004_C2_010_CH3OCHO_PYROSPEC> \AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT: transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3OCO composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [4.20427121, 8.77414983e-03, 1.52020481e-05, -2.1722388e-08, 7.77727542e-12, -2.0687622e+04, 8.45258172] - [3.36304128, 0.0187670995, -1.03048118e-05, 2.67955225e-09, -2.6952476e-13, -2.08317053e+04, 10.9017923] note: '\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2OCHO composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.1993223, 0.0193736375, -1.21521306e-06, -1.11559169e-08, 5.18761324e-12, -2.05538696e+04, 11.4662057] - [5.66297823, 0.017397957, -1.01218468e-05, 2.73226211e-09, -2.81907442e-13, -2.14389479e+04, -2.38514196] note: '\AUTHOR: KPS !\REF: DAMES, CNF, 2016 !\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3COCH composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 1422.47, 5000.0] data: - [3.1330794, 0.0199928367, -4.56076359e-06, -3.51748126e-09, 1.44161672e-12, 2.61708711e+04, 13.4838635] - [8.42190715, 0.0132147931, -5.94861582e-06, 1.13318238e-09, -7.8779049e-14, 2.38473302e+04, -16.7738709] note: |- <005_C3_001_C3H8_HTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 320.445 diameter: 5.36 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2COCH2 composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 1940.46, 4000.0] data: - [2.09413283, 0.0296789612, -1.93371377e-05, 5.94804523e-09, -8.62638406e-13, 1.48407339e+04, 14.9452231] - [-0.987425172, 0.0288974591, -1.32185725e-05, 1.9513931e-09, -1.03642912e-13, 1.73797237e+04, 35.3154789] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 334.598 diameter: 5.64 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CCHO composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 883.64, 5000.0] data: - [2.68347107, 0.0293743982, -2.93408969e-05, 2.06294433e-08, -6.86839802e-12, 2.96159099e+04, 13.6903236] - [2.98584084, 0.0237247777, -1.2483719e-05, 2.42903257e-09, -1.68049827e-13, 2.97296039e+04, 13.2146618] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 313.367 diameter: 5.35 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CCO composition: {C: 3, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [3.60551892, 0.0145152309, -6.96190546e-06, 7.31583992e-10, 3.52252542e-13, 1.35523812e+04, 8.43858717] - [4.40003435, 0.0125785246, -5.91887918e-06, 1.27758857e-09, -9.45874595e-14, 1.33314103e+04, 4.29517065] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 419.557 diameter: 4.557 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7O2H composition: {C: 3, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [1.35815897, 0.0456683952, -2.91646368e-05, 9.41701313e-09, -1.22337394e-12, -2.41528416e+04, 22.3322825] - [14.2246236, 0.0174340964, -5.97063522e-06, 9.27753851e-10, -5.38585168e-14, -2.88159737e+04, -47.4357865] note: |- <005_C3_001_C3H8_LTOXID> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7O2 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-2.18764216, 0.0663266676, -8.85670635e-05, 7.52623609e-08, -2.66793523e-11, -5870.82784, 38.0774389] - [11.3928391, 0.018179582, -6.36612872e-06, 1.00817882e-09, -5.9500027e-14, -9538.50281, -30.5901531] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7O2H composition: {C: 3, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.77384705, 0.0475813498, -3.43745304e-05, 1.31405381e-08, -2.06922904e-12, -2.63458844e+04, 17.7669753] - [14.4896107, 0.0168268026, -5.67601391e-06, 8.72850837e-10, -5.02993991e-14, -3.06478491e+04, -50.1352281] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 459.5 diameter: 5.036 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7O2 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-1.26789412, 0.0659175817, -9.14324526e-05, 7.8841997e-08, -2.7858959e-11, -8430.89252, 31.7397573] - [11.6518761, 0.0178468509, -6.22317562e-06, 9.82584904e-10, -5.78627616e-14, -1.18137559e+04, -33.0378983] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 459.5 diameter: 5.036 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OOH1-2 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-0.231788195, 0.058940322, -7.58216034e-05, 6.40075479e-08, -2.28655864e-11, 558.163402, 31.0560403] - [11.9117459, 0.0172429343, -6.0213394e-06, 9.51631116e-10, -5.60794491e-14, -2801.35372, -30.7150037] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OOH1-3 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-1.53407267, 0.0704778409, -9.92876404e-05, 8.31696376e-08, -2.84706143e-11, 1696.77071, 36.0558537] - [12.753423, 0.0164990825, -5.75149933e-06, 9.07558827e-10, -5.34133116e-14, -1897.97992, -35.1115892] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OOH2-1 composition: {C: 3, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [0.496681747, 0.0623815568, -8.42822521e-05, 6.96046015e-08, -2.38234674e-11, -33.0058597, 24.8222677] - [13.1297157, 0.0159433631, -5.50990122e-06, 8.64640808e-10, -5.06975031e-14, -3273.95713, -38.4214936] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OOH1-2O2 composition: {C: 3, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-0.381397617, 0.0985120058, -1.58283818e-04, 1.3456253e-07, -4.45238697e-11, -1.80390351e+04, 27.0337651] - [18.2762511, 0.0164989318, -5.74012117e-06, 9.03430575e-10, -5.30406277e-14, -2.20174364e+04, -62.6721543] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OOH1-3O2 composition: {C: 3, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.24156046, 0.0506140654, -3.40549898e-05, 1.11982415e-08, -1.43451545e-12, -1.75667823e+04, 18.0289601] - [18.814216, 0.0160762663, -5.59675199e-06, 8.79415836e-10, -5.14552065e-14, -2.31287645e+04, -66.2090737] note: '\COMMENT: THERM 4/25/20' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OOH2-1O2 composition: {C: 3, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [1.29331456, 0.0854394489, -1.21025094e-04, 9.56711649e-08, -3.08523183e-11, -1.81688389e+04, 19.9097432] - [19.7278309, 0.0153754381, -5.37583603e-06, 8.49063129e-10, -4.99797627e-14, -2.25760448e+04, -71.2852199] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3KET12 composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [1.03882879, 0.053418008, -4.47684141e-05, 1.9465168e-08, -3.45055244e-12, -3.70308881e+04, 25.6511209] - [17.018776, 0.0132097361, -4.67054741e-06, 7.4141177e-10, -4.36869787e-14, -4.23572589e+04, -59.2615939] note: '\COMMENT: 10/17/12' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3KET13 composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [5.41530167, 0.0435927794, -5.43753738e-05, 4.93856476e-08, -1.89868197e-11, -3.37525093e+04, 3.35182219] - [14.094982, 0.0156175081, -5.50405747e-06, 8.74852801e-10, -5.17497813e-14, -3.63943081e+04, -41.6291747] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H51-2,3OOH composition: {C: 3, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [0.932176447, 0.0854901848, -1.23079234e-04, 9.91652847e-08, -3.24677763e-11, -1.04601429e+04, 25.3027474] - [19.2920199, 0.015312525, -5.36239915e-06, 8.48522339e-10, -5.00319374e-14, -1.48744597e+04, -65.5354976] note: '\COMMENT: GOLDSMITH 2012' transport: model: gas geometry: nonlinear well-depth: 549.655 diameter: 5.716 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5O1-2OOH-3 composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1432.0, 5000.0] data: - [-3.25001215, 0.0665787151, -6.18859778e-05, 2.84638649e-08, -5.08511634e-12, -2.2237124e+04, 43.038128] - [15.7042382, 0.0130255692, -4.23544254e-06, 6.35555595e-10, -3.60110207e-14, -2.77269333e+04, -55.1895464] note: '\COMMENT: 10/13 THER' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: C3H6O1-2 composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.42806676, 6.25176642e-03, 6.13196311e-05, -8.60387185e-08, 3.51371393e-11, -1.28446646e+04, 10.4244994] - [8.01491079, 0.0173919953, -6.26027968e-06, 1.01188256e-09, -6.06239111e-14, -1.51980838e+04, -18.8279964] note: '\COMMENT: A01/05' transport: model: gas geometry: nonlinear well-depth: 403.6 diameter: 4.968 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6O1-3 composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [5.15283752, -0.0186401716, 1.29980652e-04, -1.58629974e-07, 6.20668783e-11, -1.13243512e+04, 4.73561224] - [6.80716906, 0.0188824545, -6.79082475e-06, 1.09713919e-09, -6.57154952e-14, -1.36547629e+04, -13.5382154] note: '\COMMENT: A11/04' transport: model: gas geometry: nonlinear well-depth: 403.6 diameter: 4.968 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5-SOOH composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [6.05480242e-03, 0.057296255, -7.65094431e-05, 6.36300985e-08, -2.20626642e-11, -8822.38404, 26.857227] - [11.7366777, 0.0150781115, -5.22873766e-06, 8.22569776e-10, -4.8319881e-14, -1.1905157e+04, -32.1649975] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC3H5OO composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.37869252, 0.0363937952, -2.54689963e-05, 9.05375431e-09, -1.30368839e-12, 6970.02244, 17.2448228] - [13.124657, 0.0117719171, -4.06154905e-06, 6.3436506e-10, -3.69622374e-14, 3197.8525, -40.625695] note: '\COMMENT: 2/ 7/19 THERM' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: TC3H5OO composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [2.60844589, 0.0334570194, -2.41496366e-05, 9.1633332e-09, -1.39948285e-12, 4161.64345, 16.671437] - [11.247595, 0.0118958685, -3.79310732e-06, 5.61099631e-10, -3.14584401e-14, 1367.35441, -29.1220162] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: CH3COCHO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [2.08731049, 0.0309032484, -1.98794164e-05, 6.26174519e-09, -7.69945504e-13, -3.43989451e+04, 18.2839639] - [11.437119, 0.0106773624, -3.68967757e-06, 5.77006752e-10, -3.36532201e-14, -3.78079398e+04, -32.5054087] note: '\COMMENT: 9/16/19' transport: model: gas geometry: nonlinear well-depth: 301.658 diameter: 5.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H3O2H' - name: CH2CHOCHO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 833.56, 5000.0] data: - [2.57245381, 0.0118819753, 5.19781973e-05, -8.56898226e-08, 3.80126901e-11, -3.31121756e+04, 16.9715365] - [7.40521033, 0.0165570221, -6.58007383e-06, 1.24982151e-09, -9.06572059e-14, -3.48859419e+04, -11.2708869] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 322.943 diameter: 5.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OCHCH2CH2O composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1195.86, 5000.0] data: - [2.3999549, 0.0302031615, -1.12433758e-05, -2.71630257e-09, 2.03264811e-12, -1.48733375e+04, 19.2703545] - [8.31103802, 0.0190269568, -8.00643008e-06, 1.48969891e-09, -1.0315926e-13, -1.69017273e+04, -12.8742885] note: '\COMMENT: 12 GMG' transport: model: gas geometry: nonlinear well-depth: 459.9 diameter: 5.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CHOCO composition: {C: 3, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 965.05, 5000.0] data: - [2.06242074, 0.0351363582, -1.90366415e-05, -6.74125163e-09, 6.69243374e-12, -1.16802033e+04, 14.7083881] - [13.1387981, 6.74642536e-03, -2.14128875e-06, 3.99152269e-10, -3.0580403e-14, -1.46339038e+04, -42.5616482] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H52-1,3OOH composition: {C: 3, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [4.12253742, 0.0519553611, -3.83733727e-05, 1.45851637e-08, -2.29820536e-12, -1.22759164e+04, 14.8367359] - [20.2817964, 0.0148155431, -5.25503386e-06, 8.35963453e-10, -4.93308915e-14, -1.80085066e+04, -72.2688262] note: '\COMMENT: 8/26/3 THRM' transport: model: gas geometry: nonlinear well-depth: 549.655 diameter: 5.716 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H8 composition: {C: 3, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.24087847, 0.0339548599, -1.60930874e-05, 2.83480628e-09, 2.78195172e-14, -1.40362853e+04, 21.65008] - [9.1554131, 0.0172574139, -5.85614868e-06, 9.04190155e-10, -5.22523772e-14, -1.75762439e+04, -27.741851] note: |- <005_C3_001_C3H8_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 303.4 diameter: 4.81 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7 composition: {C: 3, H: 7} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-0.897467137, 0.0415744022, -4.94778349e-05, 4.56493655e-08, -1.79085437e-11, 9939.50407, 29.2641758] - [6.70775549, 0.0174048076, -6.07615926e-06, 9.60084351e-10, -5.6565649e-14, 7553.77821, -10.3686516] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 303.4 diameter: 4.81 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7 composition: {C: 3, H: 7} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [-2.20120865, 0.0529641653, -7.23640506e-05, 6.3699694e-08, -2.29332581e-11, 1.15130744e+04, 34.3669174] - [7.48614243, 0.0165769478, -5.74876481e-06, 9.04103694e-10, -5.30867231e-14, 8937.10008, -14.2595379] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 303.4 diameter: 4.81 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHCHO composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [1.47166733, 0.0269251618, -1.00248013e-05, -1.13421435e-09, 1.03416658e-12, -4041.42023, 18.8722472] - [10.6781476, 0.0112805711, -3.89010759e-06, 6.07617268e-10, -3.54120848e-14, -7732.34209, -32.4971238] note: |- <005_C3_002_C3H6_HTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 387.86 diameter: 4.687 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHCO composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.48380119, 0.0322203013, -2.70250033e-05, 1.20499164e-08, -2.18365931e-12, -1.1527654e+04, 17.1552068] - [10.0219123, 9.569663e-03, -3.26221644e-06, 5.05231706e-10, -2.92593257e-14, -1.42482738e+04, -27.7829973] note: '\COMMENT: 03/03/95 THERM' transport: model: gas geometry: nonlinear well-depth: 443.2 diameter: 4.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5O composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.824068673, 0.0346749909, -2.51786795e-05, 9.56781953e-09, -1.48085302e-12, 1.04203725e+04, 22.828307] - [10.2638186, 0.0117609932, -3.89837957e-06, 5.92650815e-10, -3.38867417e-14, 7259.38472, -27.5108651] note: '\COMMENT: KPS12' transport: model: gas geometry: nonlinear well-depth: 411.0 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CHOCH2 composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [0.865182879, 0.0369123607, -2.91776933e-05, 1.10126628e-08, -1.29220645e-12, 9466.12939, 22.0002011] - [5.97771354, 0.0202657041, -1.01668826e-05, 2.48262015e-09, -2.38848507e-13, 8261.82922, -3.59465019] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 411.0 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H5O' - name: AC4H7OOH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.33470633, 0.052783144, -3.5886136e-05, 1.32495013e-08, -2.06619289e-12, -8878.91782, 24.3857336] - [14.7661443, 0.0212235231, -7.0940339e-06, 1.08423759e-09, -6.22145708e-14, -1.35617411e+04, -47.7449138] note: |- <005_C3_002_C3H6_LTOXID> \COMMENT: 6/17/13 THERM transport: model: gas geometry: nonlinear well-depth: 330.435 diameter: 5.741 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC3H5OOH composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 6000.0] data: - [3.18124993, 0.0435233041, -5.16277353e-05, 4.32011427e-08, -1.57714983e-11, -7635.21503, 12.1725683] - [12.0838649, 0.0147946591, -5.13212591e-06, 8.07504999e-10, -4.74394983e-14, -1.02184463e+04, -33.6434791] note: '\COMMENT: GOLDSMITH' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6 composition: {C: 3, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.83464468, 3.29078952e-03, 5.05228001e-05, -6.66251176e-08, 2.63707473e-11, 788.717123, 7.53408013] - [6.03870234, 0.0162963931, -5.821308e-06, 9.35936829e-10, -5.58603143e-14, -741.715057, -8.43825992] note: |- <005_C3_002_C3H6_PYROSPEC> \COMMENT: G 2/00 transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5-A composition: {C: 3, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [0.447889052, 0.0279507544, -1.69490036e-05, 5.54378883e-09, -8.95719069e-13, 1.92565554e+04, 21.3053621] - [8.83926244, 0.010848952, -3.76807987e-06, 5.91217237e-10, -3.45595703e-14, 1.60424092e+04, -24.7555313] note: '\COMMENT: 6/ 6/17 THERM' transport: model: gas geometry: nonlinear well-depth: 316.0 diameter: 4.22 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5-S composition: {C: 3, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [1.5645165, 0.0236197016, -1.07382165e-05, -8.68979222e-11, 1.19817981e-12, 3.08476047e+04, 17.2062874] - [2.88965689, 0.0206484496, -1.02005529e-05, 2.45220758e-09, -2.32477736e-13, 3.04802242e+04, 10.2662579] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 316.0 diameter: 4.22 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5-T composition: {C: 3, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [2.47223165, 0.0175096865, 1.54166152e-06, -1.03357169e-08, 4.31484742e-12, 2.89681156e+04, 13.6627279] - [2.36288328, 0.0215547888, -1.07842989e-05, 2.6198441e-09, -2.50507107e-13, 2.8837747e+04, 13.3587759] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 316.0 diameter: 4.22 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC3H6 composition: {C: 3, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.83278674, -5.21028618e-03, 9.2958321e-05, -1.22753194e-07, 4.99191366e-11, 5195.20048, 10.8306333] - [6.21663437, 0.0165393591, -5.90075838e-06, 9.48095199e-10, -5.65661522e-14, 2959.37491, -13.6041009] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H6' - name: PC3H4OH-1 composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.07150195, 0.035001681, -3.01922013e-05, 1.38467853e-08, -2.55380109e-12, 6819.14209, 15.1916605] - [10.9468986, 0.010401454, -3.44082448e-06, 5.22105632e-10, -2.98049266e-14, 4115.306, -31.1161699] note: |- <005_C3_003_C3H4-AC3H4-P_HTOXID> \COMMENT: 9/25/15 transport: model: gas geometry: nonlinear well-depth: 411.0 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H5O' - name: PC3H4OH-2 composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.65785091, 0.0350982804, -2.96983519e-05, 1.35988418e-08, -2.53619848e-12, 7221.16184, 17.3841296] - [10.4635062, 0.0111663832, -3.77893714e-06, 5.82297374e-10, -3.35999696e-14, 4448.05292, -28.8001079] note: '\COMMENT: 9/16/19 THERM' transport: model: gas geometry: nonlinear well-depth: 300.783 diameter: 5.377 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC3H4OH composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [2.44954369, 0.0328038175, -2.74206705e-05, 1.16743989e-08, -2.0137e-12, -5224.38373, 11.7912854] - [9.47410666, 0.0130017461, -5.98809406e-06, 1.20693652e-09, -8.36051867e-14, -7279.56379, -24.656701] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 298.893 diameter: 5.345 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H3O composition: {C: 3, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 1149.86, 5000.0] data: - [2.9430262, 0.0199368612, -7.68290364e-06, -1.86785397e-09, 1.48736942e-12, 2.10358789e+04, 13.0019586] - [6.82982476, 0.0121550955, -5.01834477e-06, 9.27996889e-10, -6.42469482e-14, 1.97626136e+04, -7.94216328] note: '\COMMENT: 8/8/12 GMG' transport: model: gas geometry: nonlinear well-depth: 301.263 diameter: 5.055 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4O composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 901.95, 5000.0] data: - [2.31582191, 0.0236138525, 2.05748728e-05, -5.73725839e-08, 2.79859348e-11, -3061.58442, 12.125056] - [16.297748, -2.39916222e-03, 3.97502607e-06, -8.57299962e-10, 5.72979293e-14, -7047.8875, -62.0030932] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 319.717 diameter: 4.854 polarizability: 6.1 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C3H3O2H composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [1.09787313, 0.0422717882, -3.83969355e-05, 1.77405069e-08, -3.27674312e-12, 1.03592314e+04, 23.0651783] - [13.8152174, 8.62174763e-03, -3.06710006e-06, 4.88874247e-10, -2.88888385e-14, 6291.82941, -43.9151257] note: |- <005_C3_003_C3H4-AC3H4-P_LTOXID> \COMMENT: 1/31/13 transport: model: gas geometry: nonlinear well-depth: 301.658 diameter: 5.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2HCHO composition: {C: 3, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2012.0, 5000.0] data: - [4.20776611, 0.0134382727, -5.15442099e-06, -2.24570818e-11, 2.74111284e-13, 1.02117375e+04, 5.43871873] - [7.99952054, 7.07825497e-03, -2.63086819e-06, 4.33073185e-10, -2.62003284e-14, 8718.63156, -15.7226237] note: '\COMMENT: 1/31/13' transport: model: gas geometry: nonlinear well-depth: 343.033 diameter: 4.884 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5O31 composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [3.64419366, 0.0393357791, -2.76201715e-05, 9.70517355e-09, -1.37417872e-12, -1.37014751e+04, 13.2634568] - [15.839182, 0.0118108291, -4.12595969e-06, 6.49893689e-10, -3.80931093e-14, -1.80299056e+04, -52.5698665] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 973.95 diameter: 6.53 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5O32 composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [400.0, 1369.0, 5000.0] data: - [5.78082152, 0.0325728351, -1.72708524e-05, 3.00679496e-09, 1.46350874e-13, -4227.55472, 2.08334102] - [16.938241, 0.0110870012, -3.92331771e-06, 6.23214564e-10, -3.67416907e-14, -8514.3276, -59.388003] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 973.95 diameter: 6.53 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4-P composition: {C: 3, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.88762824, 0.0225076683, -1.71221335e-05, 9.88041746e-09, -3.20867665e-12, 2.08722476e+04, 13.0780797] - [6.02524, 0.011336542, -4.0223391e-06, 6.4376063e-10, -3.8299635e-14, 1.96286897e+04, -8.59600927] note: |- <005_C3_003_C3H4-AC3H4-P_PYROSPEC> \COMMENT: T 2/90 transport: model: gas geometry: linear well-depth: 324.8 diameter: 4.29 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4-A composition: {C: 3, H: 4} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.32428134, 0.0230275933, -1.33707079e-05, 3.73995006e-09, -6.35687588e-13, 2.16551584e+04, 15.4301401] - [6.3168722, 0.011133728, -3.9629378e-06, 6.3564238e-10, -3.787554e-14, 2.01300914e+04, -10.9821592] note: '\COMMENT: L 8/89' transport: model: gas geometry: linear well-depth: 324.8 diameter: 4.29 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H3 composition: {C: 3, H: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.34577946, 0.0327862233, -4.75146967e-05, 3.77892551e-08, -1.19201548e-11, 4.07684638e+04, 15.2273792] - [7.14221719, 7.61902211e-03, -2.6746003e-06, 4.24914904e-10, -2.51475443e-14, 3.95710114e+04, -12.5848129] note: '\COMMENT: T 7/11' transport: model: gas geometry: linear well-depth: 324.8 diameter: 4.29 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC3H4 composition: {C: 3, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.024621047, 0.023197215, -1.8474357e-06, -1.5927593e-08, 8.6846155e-12, 3.2334137e+04, 22.729762] - [6.6999931, 0.010357372, -3.4551167e-06, 5.0652949e-10, -2.6682276e-14, 3.0199051e+04, -13.37877] note: '\COMMENT: T12/81' transport: model: gas geometry: linear well-depth: 252.0 diameter: 4.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H2 composition: {C: 3, H: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [6.45665171, 8.89254866e-03, -8.95504077e-06, 5.94559895e-09, -1.65668523e-12, 6.35070148e+04, -6.95417172] - [7.06992917, 5.3930816e-03, -2.17231495e-06, 4.25227595e-10, -3.28500977e-14, 6.3437888e+04, -9.64827316] note: '\COMMENT: SP_FROM GOLDSMITH' transport: model: gas geometry: nonlinear well-depth: 209.0 diameter: 4.1 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: H2CCC(S) composition: {C: 3, H: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [3.65239437, 9.12393407e-03, -2.7017186e-07, -4.17863788e-09, 1.81244845e-12, 6.50833396e+04, 6.07330419] - [3.75675072, 0.0105198161, -5.3118251e-06, 1.30033932e-09, -1.2511389e-13, 6.49793615e+04, 5.13544552] note: '\COMMENT: SP_FROM GOLDSMITH' transport: model: gas geometry: nonlinear well-depth: 265.3 diameter: 3.721 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H2(S) composition: {C: 3, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.12747067, 0.0186432946, -2.18682413e-05, 1.46536901e-08, -4.04603382e-12, 7.0308676e+04, 7.42959447] - [5.58092176, 7.88374719e-03, -3.74325522e-06, 8.68600548e-10, -7.98340783e-14, 6.9846369e+04, -4.217711] note: '\COMMENT: SP_FROM GOLDSMITH T12/00' transport: model: gas geometry: nonlinear well-depth: 209.0 diameter: 4.1 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H2C composition: {C: 3, H: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1500.0, 5000.0] data: - [1.1295888, 0.017287401, -1.1366823e-05, 3.4569296e-09, -3.6615951e-13, 5.841908e+04, 17.331448] - [6.563268, 5.2363256e-03, -1.754483e-06, 2.6866106e-10, -1.5428509e-14, 5.6514618e+04, -12.000607] note: '\COMMENT: 0' transport: model: gas geometry: linear well-depth: 290.616 diameter: 4.368 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TQJC3H6OH composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [2.29728737, 0.0496725824, -3.84714645e-05, 1.5603809e-08, -2.56748169e-12, -2.8042951e+04, 20.3767936] - [15.7530365, 0.0156289438, -5.23690385e-06, 8.01741456e-10, -4.60590728e-14, -3.24130576e+04, -50.8911217] note: |- <005_C3_004_NC3H7OH_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: TQC3H6OI composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [3.77984842, 0.045124638, -3.03819021e-05, 9.92338649e-09, -1.22338206e-12, -1.84544341e+04, 12.3546787] - [17.1497525, 0.0147440875, -4.99973196e-06, 7.71920259e-10, -4.4617568e-14, -2.30944769e+04, -59.6032656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: QC3H5OHP composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [1.76951547, 0.0523733147, -4.1965818e-05, 1.72471815e-08, -2.83710014e-12, -1.99859353e+04, 24.6273265] - [16.5390643, 0.0145962463, -4.89569717e-06, 7.5019033e-10, -4.31310565e-14, -2.47102324e+04, -53.4015731] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: TQC3H5OHI composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1526.0, 5000.0] data: - [5.58028765, 0.0300649782, -6.3851991e-06, -4.74322634e-09, 1.89822226e-12, -2.19537872e+04, 8.64790031] - [15.5469726, 0.0161841763, -5.60787877e-06, 8.78452695e-10, -5.1290404e-14, -2.6316491e+04, -48.1509679] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: QC3H5OHPO2 composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [100.0, 828.76, 5000.0] data: - [-0.149902883, 0.0990977223, -1.51975779e-04, 1.28028981e-07, -4.27448931e-11, -3.80606666e+04, 32.3026688] - [10.7305514, 0.0355041547, -1.68232695e-05, 3.18000289e-09, -2.17754752e-13, -3.94836372e+04, -15.8501091] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1145.37 diameter: 7.65 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4OHOOH1-3-2 composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [100.0, 893.75, 5000.0] data: - [1.70505741, 0.0539287827, -5.76358053e-05, 3.61266974e-08, -9.60626582e-12, -2.84339628e+04, 23.2701929] - [7.72762607, 0.0269748531, -1.23988169e-05, 2.38376962e-09, -1.67763026e-13, -2.95105059e+04, -5.10875937] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 973.95 diameter: 6.53 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4OH1KT2-3 composition: {C: 3, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [100.0, 1031.36, 5000.0] data: - [0.956415197, 0.0692767922, -7.53075242e-05, 4.32235003e-08, -1.00746386e-11, -5.42288083e+04, 25.2808909] - [12.1668112, 0.0257987855, -1.2073683e-05, 2.34951487e-09, -1.66874108e-13, -5.65412046e+04, -29.1489744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1067.06 diameter: 6.94 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C(OH)CY(COC) composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 865.68, 5000.0] data: - [1.72169012, 0.0275309839, 5.93422629e-05, -1.24677525e-07, 6.00637192e-11, -3.78538756e+04, 14.774085] - [23.4198803, -8.82049927e-03, 1.15933686e-05, -2.62640003e-09, 1.88621306e-13, -4.40052513e+04, -100.608377] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 887.74 diameter: 6.28 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CCY(COC)OH composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-0.768565795, 0.0479603507, -3.53347028e-05, 1.27934873e-08, -1.79555386e-12, -3.59177637e+04, 29.8848715] - [13.7176873, 0.0133634818, -4.5149084e-06, 6.95521032e-10, -4.01451866e-14, -4.07527954e+04, -47.4449508] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: CY(COC)COH composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-3.28993462, 0.0579159124, -5.21642132e-05, 2.384634e-08, -4.27986682e-12, -3.04628787e+04, 42.3855523] - [12.3650178, 0.0137866121, -4.5019831e-06, 6.77071535e-10, -3.84092609e-14, -3.50388267e+04, -38.831877] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: IQJC3H6OH composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.74093905, 0.0510931764, -4.02179535e-05, 1.66120004e-08, -2.78425352e-12, -2.79317094e+04, 23.3734165] - [15.5719527, 0.0157683363, -5.28242575e-06, 8.08628793e-10, -4.64527621e-14, -3.23985113e+04, -49.7782092] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: IQC3H6OT composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [2.97554636, 0.0480962295, -3.51787999e-05, 1.3200846e-08, -2.00208137e-12, -1.88187423e+04, 15.0392917] - [16.7044548, 0.0152497437, -5.19996341e-06, 8.05676289e-10, -4.66785083e-14, -2.34693102e+04, -58.3507487] note: 5/31/20 transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: IQC3H5OHPJ composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [1.35929059, 0.0534300669, -4.41305751e-05, 1.89646022e-08, -3.27838412e-12, -1.98996889e+04, 26.9126449] - [15.9552559, 0.0150895186, -5.06382338e-06, 7.76108726e-10, -4.46235236e-14, -2.45035338e+04, -49.9018045] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: IQC3H5OHPJC composition: {C: 3, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [1.35929059, 0.0534300669, -4.41305751e-05, 1.89646022e-08, -3.27838412e-12, -1.98996889e+04, 26.9126449] - [15.9552559, 0.0150895186, -5.06382338e-06, 7.76108726e-10, -4.46235236e-14, -2.45035338e+04, -49.9018045] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 974.78 diameter: 6.75 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CY(CCOC)OH composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [-5.94615865, 0.0641555008, -5.85235665e-05, 2.68222743e-08, -4.79465381e-12, -3.07734013e+04, 53.9539327] - [11.647706, 0.0142006208, -4.52110513e-06, 6.68183015e-10, -3.74416389e-14, -3.58421461e+04, -37.1322765] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: CHOCOHCH3 composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [0.959562607, 0.0404355781, -2.52333819e-05, 7.47748757e-09, -8.33450351e-13, -4.38727633e+04, 25.2653125] - [13.6133542, 0.0138716512, -4.87445259e-06, 7.70639716e-10, -4.52818606e-14, -4.85836793e+04, -43.7863752] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: TQC3H5OHIO2 composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.11774097, 0.0725997025, -6.81667819e-05, 3.13796075e-08, -5.68565078e-12, -4.35518506e+04, 22.358655] - [20.2916342, 0.0192145529, -8.58823433e-06, 1.62509037e-09, -1.06225627e-13, -4.85976512e+04, -71.0879629] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: TQC3H5OHIQ-I composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [3.46235675, 0.069870544, -6.48577576e-05, 2.96626742e-08, -5.34536953e-12, -3.39681675e+04, 14.7596723] - [22.8708932, 0.0156658128, -6.48662482e-06, 1.17068411e-09, -7.44373426e-14, -3.97155885e+04, -86.1588096] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: TQC3H5OHIQ-P composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1478.0, 5000.0] data: - [2.45629666, 0.07085079, -6.43845421e-05, 2.79222006e-08, -4.68412156e-12, -3.5610166e+04, 22.7189955] - [25.9345778, 6.66525395e-03, -1.66651304e-07, -4.20552574e-10, 5.49726117e-14, -4.21899085e+04, -99.0618026] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C2H3COHOOH composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.373734021, 0.0584060291, -5.29627415e-05, 2.38734015e-08, -4.26063052e-12, -3.27577137e+04, 26.7905679] - [16.934946, 0.0132757225, -5.3095895e-06, 9.4326893e-10, -5.97339692e-14, -3.7799058e+04, -59.7614008] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: COHOOHCY(COC) composition: {C: 3, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-3.16180219, 0.0792240221, -8.28674521e-05, 4.32049848e-08, -8.69506663e-12, -4.59891154e+04, 43.1128002] - [17.8808618, 0.0147154928, -5.11766843e-06, 8.03382779e-10, -4.69696797e-14, -5.19254526e+04, -64.730208] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: OHCY(COCC)OOH composition: {C: 3, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1520.0, 5000.0] data: - [-0.213807799, 0.0579347134, -4.16882857e-05, 1.38590975e-08, -1.65613593e-12, -4.67090699e+04, 31.8890641] - [18.8928431, 0.0138516388, -4.7369246e-06, 7.36282623e-10, -4.27819063e-14, -5.31875949e+04, -70.5664934] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: IQC3H5OHPJO2 composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.83411409, 0.0629377015, -5.3522829e-05, 2.33491916e-08, -4.0693489e-12, -3.80451295e+04, 22.7789799] - [20.5841169, 0.0160145253, -5.42436519e-06, 8.36749101e-10, -4.83324213e-14, -4.36087438e+04, -70.5205391] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: IQC3H5OTQ-I composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [4.80614714, 0.0568137508, -4.39675105e-05, 1.70399951e-08, -2.61590876e-12, -2.8544259e+04, 12.3781282] - [21.7590493, 0.0151627633, -5.16409734e-06, 7.9971384e-10, -4.6324329e-14, -3.41193762e+04, -77.7619217] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: IQC3H5OHQ-SJ composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [3.7515022, 0.0560926263, -4.26964877e-05, 1.62818685e-08, -2.44662581e-12, -3.16549841e+04, 21.5564729] - [20.1633063, 0.0157355922, -5.28426264e-06, 8.10536228e-10, -4.66373245e-14, -3.70242993e+04, -65.6524053] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: CHOCOHCH2OOH composition: {C: 3, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [1.90697565, 0.0529537602, -3.95708722e-05, 1.48146113e-08, -2.23976588e-12, -5.39646718e+04, 26.0308355] - [18.6816278, 0.0139658539, -4.94259642e-06, 7.85147166e-10, -4.62881931e-14, -5.97999375e+04, -64.1155772] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: TQC3H5OHTO2 composition: {C: 3, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.11774097, 0.0725997025, -6.81667819e-05, 3.13796075e-08, -5.68565078e-12, -4.35518506e+04, 22.358655] - [20.2916342, 0.0192145529, -8.58823433e-06, 1.62509037e-09, -1.06225627e-13, -4.85976512e+04, -71.0879629] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: OHCOCOOHCH3 composition: {C: 3, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.196293682, 0.0645815031, -5.49196882e-05, 2.34355354e-08, -4.01181684e-12, -6.66388685e+04, 32.5552353] - [20.1819586, 0.0134325042, -4.81163867e-06, 7.56987137e-10, -4.37448189e-14, -7.33623538e+04, -75.6343874] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: HO2CH2CHO composition: {C: 2, H: 4, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.32768631, 0.0521618601, -4.97327645e-05, 2.31272366e-08, -4.20787867e-12, -2.90608844e+04, 36.1860491] - [15.1554685, 7.5724e-03, -2.72693024e-06, 4.38217189e-10, -2.60434287e-14, -3.4141968e+04, -50.1255068] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 275.049 diameter: 5.428 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: O2CH2CHO' - name: CJCYCCO composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 953.43, 5000.0] data: - [2.82495917, 0.0153719247, 3.1286598e-05, -5.25667055e-08, 2.14848636e-11, 1.1358749e+04, 13.5453549] - [10.0996414, 0.0111440584, -3.42659252e-06, 6.29351335e-10, -4.78414922e-14, 8776.55527, -27.4707859] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 411.0 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H5O' - name: CCYCCJO composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 845.09, 5000.0] data: - [2.72129761, 0.0171937247, 3.73948061e-05, -7.27109186e-08, 3.45672307e-11, 9713.55875, 11.559461] - [12.2079143, 4.33359971e-03, 3.34775776e-06, -9.86782049e-10, 7.70139818e-14, 6965.95582, -39.3809096] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 411.0 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H5O' - name: CH3OCHCH2 composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 1199.81, 5000.0] data: - [2.83097346, 0.0216009857, 2.95817087e-06, -1.1913066e-08, 4.16161471e-12, -1.47959054e+04, 14.4687385] - [5.93521292, 0.0212292298, -9.05068398e-06, 1.6904445e-09, -1.17054051e-13, -1.62589485e+04, -4.06563544] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H5CHO' - name: NC3H7OH composition: {C: 3, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.0570007484, 0.0417375704, -2.49234034e-05, 7.16029301e-09, -7.25069606e-13, -3.24306821e+04, 27.0290017] - [11.2833724, 0.0171531932, -5.560845e-06, 8.32706677e-10, -4.71118622e-14, -3.64174301e+04, -33.7180466] note: |- <005_C3_004_NC3H7OH_PYROSPEC> \COMMENT: PAWEL ADDED PROPONAL 27/06/2016 3/22/16 THERM transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC3H7O' - name: C3H6OH1-1 composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.13614529, 0.0368850655, -2.24073579e-05, 6.62398992e-09, -7.32206246e-13, -1.09273174e+04, 22.4919343] - [11.4795375, 0.0145881429, -4.8835938e-06, 7.47606975e-10, -4.2960836e-14, -1.46832088e+04, -33.6825807] note: '\COMMENT: PAWEL ADDED PROPONAL 27/06/2016 3/22/16 THERM' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC3H7O' - name: C3H6OH1-2 composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [15.7941557, -0.0610763187, 1.99166967e-04, -1.99047331e-07, 6.64970235e-11, -1.05679468e+04, -38.3995345] - [20.0388719, -8.18078581e-03, 1.5012071e-05, -6.40300256e-09, 8.67342181e-13, -1.49106099e+04, -76.3464356] note: '\COMMENT: SP_ZADOR' transport: model: gas geometry: nonlinear well-depth: 487.9 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6OH1-3 composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.53522975, 0.0342021055, -2.11910432e-05, 6.89184707e-09, -9.29272171e-13, -7899.69902, 15.5562988] - [11.2537269, 0.0148842686, -5.00124819e-06, 7.67003856e-10, -4.41140957e-14, -1.10522005e+04, -31.6714219] note: '\COMMENT: PAWEL ADDED PROPONAL 27/06/2016 3/22/16 THERM' transport: model: gas geometry: nonlinear well-depth: 487.9 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7O composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [1.28341389, 0.0357266194, -1.7696995e-05, 1.14202428e-09, 1.40747781e-12, -5882.59252, 20.9279823] - [3.71165592, 0.0298888018, -1.50650214e-05, 3.68054175e-09, -3.53437601e-13, -6551.69654, 8.27016784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H5OH composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.15011905, 0.0128538274, 4.28438434e-05, -6.67818707e-08, 2.80408237e-11, -1.66413668e+04, 13.5066359] - [8.72477114, 0.0163942712, -5.90852993e-06, 9.53262253e-10, -5.7031801e-14, -1.90496618e+04, -19.7198674] note: '\COMMENT: T06/10' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC3H5OH composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [2.73013612, 0.0303161502, -1.65712529e-05, 2.50557776e-09, 7.89611311e-13, -2.00786225e+04, 11.8162879] - [5.15026206, 0.0235923425, -1.14263883e-05, 2.70815158e-09, -2.54145326e-13, -2.06936916e+04, -0.556559884] note: '\COMMENT: SP_FROM GOLDSMITH' transport: model: gas geometry: nonlinear well-depth: 304.276 diameter: 5.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CCH2OH composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [6.3752653, 0.0112160109, 1.15640392e-05, -1.20842737e-08, 2.89498528e-12, 1.01732852e+04, -3.37208172] - [10.1414209, 0.0159074468, -6.34171017e-06, 1.07996859e-09, -6.65243008e-14, 7223.25576, -28.8721491] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7OH composition: {C: 3, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [0.253082165, 0.0417885514, -2.38155431e-05, 5.85131023e-09, -3.55868677e-13, -3.45269684e+04, 24.212506] - [12.5041367, 0.0162138229, -5.35019502e-06, 8.11483646e-10, -4.63435081e-14, -3.8997552e+04, -42.5158566] note: |- <005_C3_005_IC3H7OH_PYROSPEC> \COMMENT: PAWEL ADDED PROPONAL 27/06/2016 3/22/16 THERM transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC3H7O' - name: C3H6OH2-1 composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [2.73544355, 0.0356240446, -2.51973981e-05, 9.75845743e-09, -1.50573587e-12, -9874.0265, 13.9971825] - [6.11414519, 0.024212332, -1.12344701e-05, 2.55293277e-09, -2.30128197e-13, -1.06549215e+04, -2.82887333] note: '\COMMENT: SP_FROM ZADOR' transport: model: gas geometry: nonlinear well-depth: 487.9 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC3H6OH composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [2.99938588, 0.029735307, -9.35910881e-06, -5.36183826e-09, 3.4781024e-12, -1.36568896e+04, 12.0700186] - [4.81183516, 0.0271078205, -1.33205888e-05, 3.1957075e-09, -3.02926183e-13, -1.42182831e+04, 2.25103088] note: '\COMMENT: SP_FROM GOLDSMITH`' transport: model: gas geometry: nonlinear well-depth: 459.5 diameter: 5.036 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7O composition: {C: 3, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [0.986554785, 0.0380805183, -2.31947108e-05, 5.9982404e-09, -9.14298018e-14, -7164.3567, 20.5454298] - [3.97830632, 0.0291186145, -1.44865221e-05, 3.50229508e-09, -3.33520915e-13, -7905.48136, 5.3794563] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 459.5 diameter: 5.036 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H5OH composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [1.58376391, 0.0316215366, -1.73664942e-05, 4.18927663e-09, -2.7989962e-13, -2.12643496e+04, 18.8313766] - [10.7381025, 0.0131698194, -4.41529622e-06, 6.77009837e-10, -3.89608901e-14, -2.47298321e+04, -31.363405] note: '\COMMENT: 8/ 1/95 THERM' transport: model: gas geometry: nonlinear well-depth: 459.5 diameter: 5.036 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3COCH2O2 composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.19378141, 0.0498027161, -4.17999508e-05, 1.74527607e-08, -2.88198761e-12, -1.93244224e+04, 26.7877493] - [16.5756401, 0.0106465489, -3.61368681e-06, 5.59053564e-10, -3.23832271e-14, -2.42541401e+04, -54.5304899] note: |- <005_C3_006_CH3COCH3_LTOXID> \COMMENT: 2/14/13 THERM transport: model: gas geometry: nonlinear well-depth: 502.115 diameter: 5.429 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3COCH2O composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2002.0, 5000.0] data: - [5.85960137, 0.0178954926, 7.41506398e-07, -5.40032753e-09, 1.47393197e-12, -1.90714739e+04, 2.70987883] - [9.84061707, 0.0159181106, -5.85164644e-06, 9.56160073e-10, -5.75477263e-14, -2.11214823e+04, -21.2330791] note: '\COMMENT: 2/ 8/13 THERM' transport: model: gas geometry: nonlinear well-depth: 447.639 diameter: 5.086 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3KET21 composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-0.874352903, 0.0612501498, -5.51474542e-05, 2.48491014e-08, -4.42613472e-12, -3.58060819e+04, 35.9306224] - [17.5768076, 0.0120311704, -4.11633942e-06, 6.40149366e-10, -3.72127562e-14, -4.15502347e+04, -60.90971] note: '\COMMENT: 2/14/13 THERM' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3COCH3 composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.20008426, 0.0274019559, -1.31342003e-05, 2.57150371e-09, -6.21509091e-14, -2.79933966e+04, 15.5883508] - [8.87619308, 0.0145700263, -4.8482328e-06, 7.38614777e-10, -4.22831194e-14, -3.06046242e+04, -21.2730484] note: |- <005_C3_006_CH3COCH3_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 435.5 diameter: 4.86 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3COCH2 composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.13381826, 0.0325095045, -2.10424651e-05, 6.64421151e-09, -8.12618901e-13, -6048.68361, 21.7158655] - [10.9524298, 0.0111458668, -3.86262877e-06, 6.05088857e-10, -3.53293362e-14, -9608.33727, -31.5622776] note: '\COMMENT: 2/14/13 THERM' transport: model: gas geometry: nonlinear well-depth: 435.5 diameter: 4.86 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3CHO composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [1.30858881, 0.0290665687, -1.85267312e-05, 5.10575873e-09, -3.1235785e-13, -9341.39504, 17.5831373] - [4.27745325, 0.0208995067, -1.10621906e-05, 2.80392911e-09, -2.76871274e-13, -1.01465486e+04, 2.26814496] note: |- <005_C3_007_C2H3CHO_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 428.8 diameter: 4.958 dipole: 2.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3CO composition: {C: 3, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [1.67431562, 0.0253644779, -1.74055511e-05, 5.43382478e-09, -4.34352533e-13, 1.02237218e+04, 17.8417413] - [4.57165627, 0.0167235781, -8.58791816e-06, 2.13315141e-09, -2.07752945e-13, 9487.46848, 3.10327903] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 443.2 diameter: 4.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: QCH3CHCO3H composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.67136055, 0.054743364, -5.0515457e-05, 2.0677424e-08, -1.607709e-12, -2.3084125e+04, 33.845646] - [-8.086215, 0.047274951, -1.9958652e-05, 3.7090899e-09, -2.5444856e-13, -1.8149234e+04, 82.573456] note: |- <005_C3_008_C2H5CHO_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 902.59 diameter: 6.08 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3#CHCOO# composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-1.7855095, 0.042802833, -2.7446806e-05, 4.7921511e-09, 5.4284479e-13, -3.4989598e+04, 35.113026] - [17.730358, 1.2743901e-03, -9.9893803e-08, 2.7585688e-12, 1.0903124e-16, -4.1550984e+04, -70.11068] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: QCH2CH2CO3H composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-1.959846, 0.064097308, -7.2085219e-05, 4.0247649e-08, -7.9846017e-12, -1.9637729e+04, 41.300991] - [-6.9969263, 0.044672497, -1.8460079e-05, 3.3792991e-09, -2.2935245e-13, -1.509725e+04, 79.058784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 902.59 diameter: 6.08 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: cCH2COOCH2# composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-1.7855095, 0.042802833, -2.7446806e-05, 4.7921511e-09, 5.4284479e-13, -3.4989598e+04, 35.113026] - [17.730358, 1.2743901e-03, -9.9893803e-08, 2.7585688e-12, 1.0903124e-16, -4.1550984e+04, -70.11068] note: '\COMMENT: ANALOGY WITH CH3#CHCOO#' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 - name: O2CH2CH2CO3H composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.46437618, 0.067548692, -6.287697e-05, 2.470477e-08, -1.6831767e-12, -3.7320668e+04, 38.625584] - [-5.0781608, 0.049313385, -2.0429919e-05, 3.7459174e-09, -2.5448892e-13, -3.278427e+04, 74.137375] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1069.104 diameter: 6.96 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5CO2 composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 4000.0] data: - [-0.58656538, 0.045167688, -3.6217069e-05, 1.0748638e-08, 9.1656739e-13, -2.7703131e+04, 29.145782] - [-7.6761365, 0.042290393, -1.7517008e-05, 3.2117369e-09, -2.1821233e-13, -2.3297082e+04, 74.442062] note: '\COMMENT: 18/02/11' transport: model: gas geometry: nonlinear well-depth: 931.517 diameter: 5.96 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CH(OO)CO3H composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.083958693, 0.060430095, -5.1660889e-05, 1.9234497e-08, -2.1987306e-12, -4.9726672e+04, 30.861431] - [17.415884, 0.010555067, -2.5520574e-06, 3.1839109e-10, -1.6576436e-14, -5.4366016e+04, -58.942749] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1073.052 diameter: 6.99 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CH(OOH)CO3H composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [0.37436399, 0.065576352, -6.9007408e-05, 3.6335759e-08, -7.8037897e-12, -4.342802e+04, 30.644627] - [18.097698, 9.1737704e-03, -2.0268328e-06, 2.3551094e-10, -1.1630767e-14, -4.7810289e+04, -58.786171] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1073.052 diameter: 6.99 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: KCH3COCO3H composition: {C: 3, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.31111854, 0.053054087, -4.3109179e-05, 1.2624751e-08, 7.5404759e-13, -5.473752e+04, 37.409214] - [-3.3388016, 0.041698385, -1.8594115e-05, 3.5916601e-09, -2.5333059e-13, -5.1743926e+04, 60.684753] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1001.608 diameter: 6.29 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HO2CH2CH2CO3 composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.39694145, 0.067081004, -6.1753301e-05, 2.3583052e-08, -1.2862078e-12, -3.7327887e+04, 37.648914] - [-5.0781608, 0.049313385, -2.0429919e-05, 3.7459174e-09, -2.5448892e-13, -3.2784379e+04, 73.446014] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1090.48 diameter: 6.82 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: cCH2OCH#CO3H composition: {C: 3, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.92045176, 0.051759105, -3.399068e-05, 6.643349e-09, 3.4261092e-13, -4.220668e+04, 36.828869] - [22.846779, 1.0331734e-03, -3.9666585e-08, -4.6154786e-12, 5.567762e-16, -5.0197547e+04, -91.297417] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 976.1304 diameter: 6.39 - name: CH3CH(OOH)CO3 composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [0.24949059, 0.061221149, -4.7155343e-05, 1.5139157e-08, -1.8230588e-12, -3.8890914e+04, 35.169262] - [26.583773, 1.0809671e-03, -3.1891961e-08, -1.9669691e-12, 2.4207622e-16, -4.7442301e+04, -105.57184] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1073.052 diameter: 6.99 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: KCHOCH2CO3H composition: {C: 3, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-1.9167732, 0.056601364, -4.7582867e-05, 1.5110977e-08, 7.215533e-13, -5.5119551e+04, 45.751854] - [-15.264763, 0.063371629, -3.075285e-05, 6.3117174e-09, -4.654713e-13, -4.832948e+04, 126.00107] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 986.635 diameter: 6.29 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CH(OO)CHO composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.513860198, 0.0491794584, -4.0971082e-05, 1.75184758e-08, -3.02105145e-12, -1.77576548e+04, 29.3105958] - [14.3787605, 0.013404919, -4.9812814e-06, 8.55523297e-10, -5.36378095e-14, -2.22169412e+04, -43.9244104] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 925.889 diameter: 6.28 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: QCH2CH(OOH)CHO composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [0.52640444, 0.059083462, -6.5715773e-05, 3.7419547e-08, -8.2431935e-12, -1.2412302e+04, 29.477829] - [6.8248196, 0.022942498, -7.8816911e-06, 1.266793e-09, -7.8469708e-14, -1.2513018e+04, 3.2035751] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 925.889 diameter: 6.28 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: QCH3CH(OOH)CO composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [-0.234265079, 0.058011447, -5.58943334e-05, 2.70757029e-08, -5.10696754e-12, -1.67362113e+04, 32.4136213] - [15.4753787, 0.0119855535, -3.88647969e-06, 5.82170268e-10, -3.29481797e-14, -2.12076656e+04, -48.562401] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 925.889 diameter: 6.28 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2CH2CH(OOH)CHO composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [2.0454526, 0.062362272, -5.6069144e-05, 2.1414282e-08, -1.7693164e-12, -2.9745389e+04, 26.010717] - [8.7425013, 0.027501792, -9.7452448e-06, 1.6016248e-09, -1.0079575e-13, -2.9834035e+04, -2.3652344] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1124.956 diameter: 7.48 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: KHO2CH2COCHO composition: {C: 3, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [5.0394735, 0.035077885, -2.0828078e-05, 3.3435614e-09, 4.2687143e-13, -4.4979434e+04, 4.8538351] - [20.457905, 2.9775444e-03, -4.0459878e-07, 3.1695025e-11, -1.1712434e-15, -5.0241945e+04, -78.553345] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1019.132 diameter: 6.46 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HO2CH2CH(OOH)CO composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [3.6877277, 0.057336312, -5.3336531e-05, 2.2474914e-08, -2.7368179e-12, -3.0289031e+04, 21.00466] - [8.9475727, 0.026069334, -8.9298355e-06, 1.4340109e-09, -8.886468e-14, -2.998698e+04, 0.086219788] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1124.956 diameter: 7.48 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HO2CH2cCHOCO# composition: {C: 3, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [0.078115135, 0.052082457, -3.7391608e-05, 8.3435854e-09, 4.6603661e-13, -4.6012695e+04, 32.588451] - [21.502251, 2.3211925e-03, -2.5455299e-07, 1.2557055e-11, -5.1457655e-17, -5.2759242e+04, -81.31797] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 925.889 diameter: 6.28 - name: HO2CH2CH(OO)CHO composition: {C: 3, H: 5, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [2.0605211, 0.06225992, -5.5827957e-05, 2.1177529e-08, -1.686717e-12, -2.9747035e+04, 26.640018] - [8.7425013, 0.027501792, -9.7452448e-06, 1.6016248e-09, -1.0079575e-13, -2.9834062e+04, -1.671875] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 1019.132 diameter: 6.46 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HCOCH(OOH)CHO composition: {C: 3, H: 4, O: 4} thermo: model: NASA7 temperature-ranges: [100.0, 1187.68, 5000.0] data: - [1.85403282, 0.0501008261, -4.37880461e-05, 2.01201442e-08, -3.89872541e-12, -4.60505188e+04, 23.3133339] - [9.26805963, 0.02513105, -1.22520601e-05, 2.41841632e-09, -1.726111e-13, -4.78116173e+04, -13.7302868] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2CH2CH2CHO composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1364.0, 5000.0] data: - [5.39789371, 0.0295513603, -1.30041275e-05, 1.37239592e-09, 3.19056347e-13, -1.7118821e+04, 6.2938906] - [14.2466486, 0.0138774326, -4.72236872e-06, 7.31412674e-10, -4.23878488e-14, -2.07174808e+04, -43.0478483] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: QHO2CH2CH2CO composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [4.6845456, 0.0377336804, -2.89670492e-05, 1.17687715e-08, -1.96356371e-12, -1.6066218e+04, 9.43165355] - [15.0059645, 0.0121594781, -4.23029617e-06, 6.95971213e-10, -4.26164619e-14, -1.9511326e+04, -45.494152] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: QHO2CH2CHCHO composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [0.313608359, 0.0581050502, -5.53924025e-05, 2.60728803e-08, -4.75036702e-12, -1.69868648e+04, 26.6883467] - [16.6514899, 0.0109328798, -3.51171844e-06, 5.22481772e-10, -2.94252375e-14, -2.1624289e+04, -57.632993] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYC2H3OCHO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [7.12499787, 4.70671619e-03, 2.20592122e-05, -1.80381528e-08, 4.05467913e-12, -2.28419321e+04, -6.04871852] - [8.70566732, 0.018197935, -7.29434992e-06, 1.2469133e-09, -7.70180076e-14, -2.55049125e+04, -21.2921665] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 920.803 diameter: 6.25 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5CHO composition: {C: 3, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [5.17478484, 8.50643399e-03, 2.98201309e-05, -3.68849444e-08, 1.28335527e-11, -2.48069163e+04, 3.98600787] - [2.18064033, 0.0286296012, -1.46253971e-05, 3.6159418e-09, -3.50828195e-13, -2.45475248e+04, 16.564222] note: |- <005_C3_008_C2H5CHO_PYROSPEC> \COMMENT: SP_GOLDSMITH transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5CO composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.25722402, -9.17612184e-03, 7.61190493e-05, -9.05514997e-08, 3.46198215e-11, -5916.16484, 2.23330599] - [6.52325448, 0.0154211952, -5.50898157e-06, 8.85889862e-10, -5.28846399e-14, -7196.31634, -5.19862218] note: '\COMMENT: A10/04' transport: model: gas geometry: nonlinear well-depth: 424.6 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CH2CHO composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1437.0, 5000.0] data: - [2.55799036, 0.0223391941, -4.89741478e-06, -3.58874384e-09, 1.4717503e-12, 453.127696, 16.7016285] - [10.0673122, 0.0114971005, -3.90137798e-06, 6.03029101e-10, -3.48958224e-14, -2750.80876, -25.8818404] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 424.6 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CHCHOH composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [0.406368169, 0.0370231405, -2.72202689e-05, 1.05783475e-08, -1.73632514e-12, 527.160824, 23.4781848] - [11.5297558, 0.0114381097, -4.04415495e-06, 6.41949269e-10, -3.78242456e-14, -3454.86444, -36.5385497] note: '\COMMENT: 9/25/15' transport: model: gas geometry: nonlinear well-depth: 414.8 diameter: 4.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3C(OH)CH composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 919.43, 5000.0] data: - [2.24453209, 0.0304146455, -5.05733147e-06, -2.22788452e-08, 1.29759284e-11, 4720.69227, 13.9275314] - [12.6923286, 6.41552381e-03, -9.05373809e-07, 8.95210996e-11, -6.89036619e-15, 1892.66671, -40.5308456] note: '\COMMENT: RMG DATABASE' transport: model: gas geometry: nonlinear well-depth: 417.3 diameter: 4.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H9O composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.84659093, 0.0461054365, -2.44856516e-05, 5.11293268e-09, -1.07538298e-13, -9092.06746, 19.5237441] - [15.3371588, 0.0192789649, -6.56856538e-06, 1.01724003e-09, -5.89183466e-14, -1.41958782e+04, -54.5071855] note: |- <006_C4_001_C4H10_HTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H9O composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [2.01772535, 0.0470083969, -2.74726645e-05, 7.36290028e-09, -6.30414237e-13, -1.11892176e+04, 17.4371746] - [15.2130012, 0.0190029969, -6.39004701e-06, 9.80774402e-10, -5.64493733e-14, -1.59888805e+04, -54.3195369] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H9O2 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [1.80541406, 0.052649306, -3.30870383e-05, 1.04593484e-08, -1.32305701e-12, -1.03866773e+04, 22.4829685] - [16.6120049, 0.0204752336, -7.01415262e-06, 1.0901051e-09, -6.32913959e-14, -1.57901735e+04, -57.9272276] note: |- <006_C4_001_C4H10_LTOXID> \COMMENT: 10/27/19 transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H9O2 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.27751066, 0.0544334651, -3.82988187e-05, 1.42447767e-08, -2.18864515e-12, -1.259091e+04, 18.3237264] - [16.8209433, 0.0198834074, -6.71755569e-06, 1.03411636e-09, -5.96371075e-14, -1.7581535e+04, -59.5731156] note: '\COMMENT: 10/27/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H9O2H composition: {C: 4, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.04177717, 0.0585996659, -3.84212378e-05, 1.28728231e-08, -1.75491358e-12, -2.707442e+04, 25.5179528] - [17.5610913, 0.0217832847, -7.46366287e-06, 1.16012068e-09, -6.73630029e-14, -3.30036118e+04, -63.8547212] note: '\COMMENT: 10/27/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H9O2H composition: {C: 4, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.44010868, 0.0605300206, -4.36262678e-05, 1.66226146e-08, -2.6155693e-12, -2.92631492e+04, 21.7354113] - [17.8075939, 0.0212546017, -7.20960281e-06, 1.11291271e-09, -6.43060022e-14, -3.48455718e+04, -65.801147] note: '\COMMENT: 10/27/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH1-2 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.91878364, 0.0486143951, -2.81342168e-05, 7.64456491e-09, -7.32889491e-13, -3944.64787, 18.9326241] - [16.7810269, 0.0199677597, -6.8525722e-06, 1.06628911e-09, -6.19616154e-14, -9147.6276, -56.8667893] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH1-3 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.46292502, 0.0470131194, -2.42145198e-05, 4.6540781e-09, 1.62198662e-14, -3957.87917, 22.4569578] - [16.1247782, 0.020242098, -6.88631475e-06, 1.06534945e-09, -6.16599545e-14, -9168.02012, -52.6575415] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH1-4 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.35984095, 0.0552812385, -3.75640846e-05, 1.32624209e-08, -1.93623296e-12, -2344.55867, 26.3197893] - [16.9217927, 0.0199305696, -6.85727522e-06, 1.06879474e-09, -6.21774931e-14, -7879.20857, -57.6630146] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH2-1 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.32205003, 0.055503228, -3.97237996e-05, 1.47353739e-08, -2.22481777e-12, -4673.31585, 19.8332327] - [17.764825, 0.0187777052, -6.36410476e-06, 9.81958228e-10, -5.67252066e-14, -9938.51667, -62.816959] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH2-3 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.30289851, 0.0508231524, -3.39615358e-05, 1.17622237e-08, -1.66012808e-12, -6136.71017, 15.1726178] - [17.0353922, 0.0192729887, -6.50684653e-06, 1.00126173e-09, -5.77270961e-14, -1.09437234e+04, -58.7403112] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH2-4 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.82672511, 0.0569912331, -4.24389492e-05, 1.67119278e-08, -2.70635765e-12, -4546.29884, 22.2051948] - [17.2354039, 0.0191946365, -6.49946502e-06, 1.00210964e-09, -5.78559962e-14, -9711.58144, -59.898615] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8O1-2 composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1463.0, 5000.0] data: - [-4.29657099, 0.0675906816, -5.89614134e-05, 2.59401158e-08, -4.45926746e-12, -1.48799944e+04, 44.7755567] - [14.1886108, 0.016316274, -5.16581368e-06, 7.60173986e-10, -4.24548403e-14, -2.02839382e+04, -51.2817914] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8O1-3 composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1447.0, 5000.0] data: - [-5.37284363, 0.0662224444, -5.35318273e-05, 2.19451842e-08, -3.54479816e-12, -1.54144887e+04, 49.8345472] - [13.2076917, 0.0177467973, -5.69933762e-06, 8.47771212e-10, -4.77345874e-14, -2.11717546e+04, -47.838642] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8O1-4 composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1484.0, 5000.0] data: - [-7.78117916, 0.069840506, -5.4531592e-05, 2.13029617e-08, -3.24666872e-12, -2.2899634e+04, 61.7620955] - [12.2763349, 0.018910592, -6.09113637e-06, 9.08066245e-10, -5.12149503e-14, -2.92260872e+04, -44.1235671] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8O2-3 composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-4.48183187, 0.068931336, -6.15371646e-05, 2.73743747e-08, -4.85890996e-12, -1.68924193e+04, 43.8882874] - [10.6341771, 0.0241442268, -1.13123977e-05, 2.25480711e-09, -1.54043041e-13, -2.10383343e+04, -33.6763636] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH1-2O2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.02241018, 0.0653862812, -4.89645658e-05, 1.90437784e-08, -3.02309317e-12, -2.25805572e+04, 20.5729328] - [21.573475, 0.0204528589, -6.99497777e-06, 1.08597818e-09, -6.30071127e-14, -2.88428166e+04, -78.4560716] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH1-3O2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.02241018, 0.0653862812, -4.89645658e-05, 1.90437784e-08, -3.02309317e-12, -2.25805572e+04, 20.5729328] - [21.573475, 0.0204528589, -6.99497777e-06, 1.08597818e-09, -6.30071127e-14, -2.88428166e+04, -78.4560716] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH1-4O2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.91974455, 0.0634948347, -4.29699499e-05, 1.42283155e-08, -1.84506244e-12, -2.04867301e+04, 22.6279495] - [22.639337, 0.0198017374, -6.92349554e-06, 1.09100182e-09, -6.39617643e-14, -2.75442161e+04, -84.0747892] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH2-1O2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.02241018, 0.0653862812, -4.89645658e-05, 1.90437784e-08, -3.02309317e-12, -2.25805572e+04, 20.5729328] - [21.573475, 0.0204528589, -6.99497777e-06, 1.08597818e-09, -6.30071127e-14, -2.88428166e+04, -78.4560716] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH2-3O2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [3.34683971, 0.0667468082, -5.25088611e-05, 2.14288389e-08, -3.53381793e-12, -2.47340662e+04, 17.3189003] - [21.9463055, 0.0197307584, -6.6576538e-06, 1.02424556e-09, -5.90486257e-14, -3.07772334e+04, -81.2053531] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H8OOH2-4O2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.02241018, 0.0653862812, -4.89645658e-05, 1.90437784e-08, -3.02309317e-12, -2.25805572e+04, 20.5729328] - [21.573475, 0.0204528589, -6.99497777e-06, 1.08597818e-09, -6.30071127e-14, -2.88428166e+04, -78.4560716] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H71-2,4OOH composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.99387028, 0.0652913914, -4.87958562e-05, 1.88107554e-08, -2.95256716e-12, -1.46021097e+04, 22.7763716] - [21.8629952, 0.0199359398, -6.85103949e-06, 1.06712096e-09, -6.20561893e-14, -2.10042547e+04, -78.0706874] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C4H72-1,3OOH composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.85542428, 0.0605523559, -4.18122063e-05, 1.46680029e-08, -2.07881996e-12, -1.60359412e+04, 18.7734959] - [21.4626449, 0.0202946207, -6.97889021e-06, 1.08750673e-09, -6.32605387e-14, -2.22196721e+04, -76.0671568] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C4H72-1,4OOH composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [3.41714555, 0.0589885977, -3.76843121e-05, 1.18450422e-08, -1.46347291e-12, -1.38437952e+04, 22.7094787] - [21.0228668, 0.0210127561, -7.30349553e-06, 1.14623341e-09, -6.70076491e-14, -2.02908167e+04, -72.9927491] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C4H71-2,3OOH composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [3.30790561, 0.066651324, -5.21744859e-05, 2.10434152e-08, -3.42495389e-12, -1.67536738e+04, 19.5806784] - [22.2828679, 0.0192253507, -6.52860872e-06, 1.00881573e-09, -5.83408336e-14, -2.29719991e+04, -81.1231836] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C4H7O1-3OOH-4 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-5.40949665, 0.0805102667, -6.6464603e-05, 2.73711905e-08, -4.44856733e-12, -2.5300524e+04, 55.6327196] - [18.7250111, 0.0188463312, -6.40165949e-06, 9.89754621e-10, -5.72727585e-14, -3.2982573e+04, -71.8225468] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H7O1-3OOH-2 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-4.68244067, 0.0803419743, -6.672647e-05, 2.740813e-08, -4.41623778e-12, -2.75307409e+04, 50.4193128] - [19.7110479, 0.0179060432, -6.05724664e-06, 9.34110479e-10, -5.39628469e-14, -3.52532541e+04, -78.3129016] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H7O1-2OOH-4 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-3.06056578, 0.0752777235, -6.16382083e-05, 2.51520765e-08, -4.05109146e-12, -2.49310387e+04, 44.8871201] - [19.6187267, 0.0177382423, -6.03563743e-06, 9.34268374e-10, -5.41073277e-14, -3.21917914e+04, -75.0295988] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H7O1-4OOH-2 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1470.0, 5000.0] data: - [-5.17426936, 0.0789225917, -6.62654132e-05, 2.77698767e-08, -4.5437784e-12, -3.53780833e+04, 53.5508489] - [17.4906412, 0.0187794733, -6.05491558e-06, 9.03185679e-10, -5.0957187e-14, -4.22716632e+04, -65.186033] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H7O1-2OOH-3 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1435.0, 5000.0] data: - [-0.944964311, 0.0731026695, -6.71227799e-05, 3.1225229e-08, -5.67206759e-12, -2.74510619e+04, 32.5427282] - [18.3476383, 0.0172627711, -5.53440131e-06, 8.21396496e-10, -4.61479654e-14, -3.29223599e+04, -66.9919656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H7O2-3OOH-1 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-3.04171082, 0.077525474, -6.55776743e-05, 2.74944445e-08, -4.52476822e-12, -2.70343494e+04, 43.313681] - [20.3028185, 0.0169331534, -5.71128715e-06, 8.79005552e-10, -5.07088176e-14, -3.4345147e+04, -79.5919117] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H72-1OOH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.520573481, 0.0542543796, -3.85597337e-05, 1.42390245e-08, -2.15289461e-12, -1.18857077e+04, 28.8267978] - [15.7821769, 0.0183478191, -6.22052512e-06, 9.60238594e-10, -5.54947738e-14, -1.71462438e+04, -53.0236541] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8O2-3' - name: NC4KET12 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.724231793, 0.0726648886, -6.0477919e-05, 2.54348857e-08, -4.30152907e-12, -3.72936909e+04, 35.6276963] - [21.7577434, 0.0164473301, -5.79961988e-06, 9.19149624e-10, -5.41037382e-14, -4.47115295e+04, -83.7725285] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC4KET13 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [3.31775682, 0.0528482064, -3.43211665e-05, 1.04562704e-08, -1.12796519e-12, -3.94868388e+04, 15.8443308] - [19.3085398, 0.0173455091, -5.85046818e-06, 9.00297947e-10, -5.19274609e-14, -4.51023813e+04, -70.4869509] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC4KET14 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [2.92378737, 0.0507578011, -2.88360718e-05, 6.64649914e-09, -2.83907499e-13, -3.72946444e+04, 19.6328202] - [18.9231898, 0.0182270124, -6.27434124e-06, 9.78729382e-10, -5.69844333e-14, -4.32508875e+04, -67.8717188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC4KET21 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.388449068, 0.0692735051, -5.58731127e-05, 2.25791086e-08, -3.63900158e-12, -3.86875801e+04, 35.294809] - [21.0786402, 0.0161788162, -5.53076294e-06, 8.59641186e-10, -4.99535144e-14, -4.57563821e+04, -78.8014765] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC4KET23 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [3.56926969, 0.0520285891, -3.64134216e-05, 1.32007682e-08, -1.93576774e-12, -4.30650503e+04, 14.8669401] - [17.6877593, 0.0184820224, -6.18384585e-06, 9.45792334e-10, -5.42981801e-14, -4.78594254e+04, -60.6681612] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC4KET24 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [3.12062686, 0.0501343936, -3.1019495e-05, 9.36512355e-09, -1.07548923e-12, -4.0864427e+04, 19.6071994] - [17.4146206, 0.0192744267, -6.57971403e-06, 1.02023879e-09, -5.91418353e-14, -4.60663138e+04, -58.0320911] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H71-3OOH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.5720543, 0.0509799175, -3.46252518e-05, 1.21001485e-08, -1.71484187e-12, -1.27789223e+04, 23.6553208] - [15.6878552, 0.0184587978, -6.26237062e-06, 9.668875e-10, -5.587879e-14, -1.77050056e+04, -52.2788542] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8O2-3' - name: C4H71-4OOH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [1.31653247, 0.0516546159, -3.47310922e-05, 1.20405755e-08, -1.71650639e-12, -1.17754576e+04, 24.6384545] - [15.9871304, 0.0186028119, -6.40003189e-06, 9.97531711e-10, -5.80334203e-14, -1.70152141e+04, -54.6227137] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8O2-3' - name: C4H71-3,4OOH composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.56890026, 0.0671962184, -5.16999792e-05, 2.05770379e-08, -3.3291431e-12, -1.451256e+04, 24.6332539] - [21.8394783, 0.0198802807, -6.81505369e-06, 1.05975117e-09, -6.15560073e-14, -2.09468667e+04, -77.9984909] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C4H72-3,4OOH composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.85542428, 0.0605523559, -4.18122063e-05, 1.46680029e-08, -2.07881996e-12, -1.60359412e+04, 18.7734959] - [21.4626449, 0.0202946207, -6.97889021e-06, 1.08750673e-09, -6.32605387e-14, -2.22196721e+04, -76.0671568] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: C4H71-O composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.96004734, 0.0383211316, -2.04859258e-05, 4.77379501e-09, -3.32725518e-13, 4450.54328, 13.9372466] - [14.5580641, 0.0161030756, -5.65736991e-06, 8.94192859e-10, -5.25294685e-14, -151.76109, -50.2288099] note: '\COMMENT: CWZ UPDATES 4/ 3/ 0 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H10 composition: {C: 4, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.0920862487, 0.0469703816, -2.54761945e-05, 6.35894738e-09, -5.16005946e-13, -1.69556758e+04, 24.9101571] - [12.4923813, 0.0215951935, -7.34277611e-06, 1.13529859e-09, -6.56730149e-14, -2.17598985e+04, -44.1546866] note: |- <006_C4_001_C4H10_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 350.9 diameter: 5.206 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.409644702, 0.0429511341, -2.36582809e-05, 6.15744917e-09, -5.64300671e-13, 7743.1915, 25.5312526] - [11.8547949, 0.0196962095, -6.71054229e-06, 1.03891144e-09, -6.01513573e-14, 3381.82243, -37.2343446] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 352.0 diameter: 5.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1682.0, 5000.0] data: - [0.942662332, 0.037741453, -1.58911963e-05, 1.75489317e-09, 2.8972575e-13, 6205.42636, 24.2126605] - [9.25139144, 0.0224301385, -7.82648592e-06, 1.2355946e-09, -7.26249864e-14, 3111.48804, -21.6080436] note: '\COMMENT: 8/12/15' transport: model: gas geometry: nonlinear well-depth: 352.0 diameter: 5.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H9O composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [4.11245323, 0.0382049645, -1.49012588e-05, 6.45321553e-10, 5.86115592e-13, -1.38207918e+04, 5.66243109] - [15.1889028, 0.020147561, -7.03124743e-06, 1.10634275e-09, -6.47863602e-14, -1.85728281e+04, -56.8068356] note: |- <006_C4_002_IC4H10_HTOXID> \COMMENT: 9/22/19 transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H9O composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.09851986, 0.0502843927, -3.22536137e-05, 1.04323043e-08, -1.3354625e-12, -1.00529442e+04, 21.4919206] - [14.9421227, 0.0193741698, -6.54752781e-06, 1.0082861e-09, -5.81656529e-14, -1.49775648e+04, -53.3188211] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7CHO composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.8622042, 0.0398563193, -1.94105801e-05, 3.33397221e-09, 1.06658598e-13, -2.8377252e+04, 18.1586444] - [12.976692, 0.0187000663, -6.35895549e-06, 9.8332793e-10, -5.68904057e-14, -3.27088179e+04, -43.2219468] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H7OH-I composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-0.620160937, 0.0544765221, -4.3361919e-05, 1.85775528e-08, -3.26546366e-12, -2.43092156e+04, 29.0306779] - [13.4330784, 0.0179508756, -6.02080685e-06, 9.22260135e-10, -5.29997986e-14, -2.88426255e+04, -45.1691129] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: SC4H7OH-IP composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.257966648, 0.0511048685, -4.24292949e-05, 1.88176967e-08, -3.38705165e-12, 409.454265, 29.5998265] - [12.8532722, 0.0159115633, -5.32043943e-06, 8.13219296e-10, -4.66608023e-14, -3700.66328, -39.2170407] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 855.2 diameter: 6.03 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H7OOH-I composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.892616955, 0.0721005911, -6.44218369e-05, 2.95473487e-08, -5.37907411e-12, -3.32203693e+04, 36.0559606] - [18.9485904, 0.0174675392, -5.84994408e-06, 8.95620528e-10, -5.14642204e-14, -3.92449431e+04, -67.5023] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 1020.2 diameter: 6.91 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H7O-I composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1450.0, 5000.0] data: - [6.05402039, 0.0322112205, -2.60340764e-06, -9.99139753e-09, 3.4415577e-12, -1.63561162e+04, -0.689087519] - [20.0585876, 0.0140365223, -5.05965236e-06, 8.13566514e-10, -4.83692115e-14, -2.25274829e+04, -80.8206413] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 987.2 diameter: 6.72 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H6OH composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-1.46664187, 0.0603351671, -5.43112644e-05, 2.49299933e-08, -4.52282491e-12, -6950.12413, 32.0768458] - [15.3490714, 0.0138856699, -4.56427754e-06, 6.9041869e-10, -3.93540403e-14, -1.20164758e+04, -55.597553] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H7CO composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.57209982, 0.0353095269, -1.66919705e-05, 2.44662394e-09, 2.33864246e-13, -9838.43227, 15.9199901] - [12.586308, 0.0165238947, -5.61743965e-06, 8.68554008e-10, -5.02473367e-14, -1.37567304e+04, -39.4621018] note: '\COMMENT: 9/23/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H6CHO composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.21808419, 0.0364322475, -1.83733544e-05, 3.52192722e-09, -8.37387201e-15, -3655.19377, 19.4646784] - [12.4044546, 0.0166628632, -5.66157213e-06, 8.75016713e-10, -5.06054669e-14, -7581.64276, -36.6465169] note: '\COMMENT: 9/23/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC3H6CHO composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [4.10473726, 0.0317646401, -1.35943689e-05, 1.3601426e-09, 3.48270608e-13, -9760.48594, 6.69198472] - [12.8170473, 0.0163863074, -5.58241271e-06, 8.64342353e-10, -5.005167e-14, -1.33106445e+04, -41.9080121] note: '\COMMENT: 9/23/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H5CHO composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.09372823, 0.0443315368, -3.41918451e-05, 1.39369607e-08, -2.3379146e-12, -1.56745978e+04, 19.4458467] - [13.3892118, 0.013911542, -4.75820958e-06, 7.38736618e-10, -4.28606559e-14, -1.97917448e+04, -46.0146004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H6CO composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.28039055, 0.0417016989, -3.25089661e-05, 1.37243419e-08, -2.40573132e-12, -1.63939712e+04, 13.8187714] - [13.2548232, 0.0140142787, -4.78910215e-06, 7.42924342e-10, -4.30737566e-14, -2.00529779e+04, -44.4810221] note: '\COMMENT: 03/03/95 THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H5CO composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.8730699, 0.0395188508, -3.11404053e-05, 1.28844447e-08, -2.18165308e-12, 2852.70691, 16.8774016] - [12.9634401, 0.0117954996, -4.04361488e-06, 6.28771516e-10, -3.65209867e-14, -826.519462, -42.0562575] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H4CHO-A composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.764345054, 0.0445242412, -3.6103372e-05, 1.48295287e-08, -2.4380929e-12, 2447.32544, 20.8541848] - [14.1736959, 0.0109161978, -3.69020878e-06, 5.69228087e-10, -3.29023246e-14, -1928.67979, -50.266374] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC3H5CO' - name: IC4H8O composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 852.74, 5000.0] data: - [1.96926347, 0.033814068, 2.34751734e-05, -6.39483957e-08, 3.17656975e-11, -1.73792238e+04, 14.0677752] - [12.77426, 0.0154858639, -1.19899823e-06, -1.63389764e-10, 2.10586048e-14, -2.03983886e+04, -43.2365596] note: |- <006_C4_002_IC4H10_LTOXID> \COMMENT: 11/19 THERM transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC3H6O2HCO composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.03864428, 0.0580421003, -4.32123528e-05, 1.58792094e-08, -2.32209543e-12, -2.24284673e+04, 20.368099] - [20.6472678, 0.01485265, -5.25104875e-06, 8.33619219e-10, -4.91256069e-14, -2.88719869e+04, -79.5951389] note: '\COMMENT: 8/ 2/95 THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC3H6OCHO composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.370830259, 0.0538475661, -3.82477565e-05, 1.32882237e-08, -1.7922873e-12, -2.18391262e+04, 25.8142112] - [17.0371287, 0.0154400645, -5.28332886e-06, 8.21085347e-10, -4.76898429e-14, -2.75871941e+04, -63.727123] note: '\COMMENT: 8/25/95 THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H9O2 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.66428765, 0.0592637819, -4.4299953e-05, 1.77847468e-08, -2.97286552e-12, -1.09294589e+04, 26.1006936] - [16.5502468, 0.0203894477, -6.95256802e-06, 1.07704804e-09, -6.2388229e-14, -1.63179416e+04, -58.6704281] note: '\COMMENT: 2/12/20' transport: model: gas geometry: nonlinear well-depth: 502.252 diameter: 5.43 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H9O2 composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.79239003, 0.0567672897, -4.27700336e-05, 1.75928326e-08, -3.02813253e-12, -1.57527539e+04, 17.4575453] - [16.4403992, 0.0203443665, -6.90545661e-06, 1.06633114e-09, -6.16257134e-14, -2.06885036e+04, -60.5439541] note: '\COMMENT: 9/ 6/19' transport: model: gas geometry: nonlinear well-depth: 502.252 diameter: 5.43 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H8O2H-I composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.236576125, 0.0618274658, -4.85588184e-05, 2.03310238e-08, -3.50400054e-12, -3273.57731, 30.5430182] - [16.9514886, 0.0196565122, -6.70712507e-06, 1.03952009e-09, -6.02352953e-14, -8803.98976, -58.1810331] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H8O2H-T composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [3.07062149, 0.0448451773, -2.18981348e-05, 3.8036668e-09, 9.33329943e-14, -5898.46659, 18.8457783] - [15.8918892, 0.0206730298, -7.0850682e-06, 1.10147653e-09, -6.39664273e-14, -1.09442141e+04, -52.0875566] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H8O2H-I composition: {C: 4, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [1.39863035, 0.0591711117, -4.67927747e-05, 1.99945694e-08, -3.5276798e-12, -7719.21897, 21.0553268] - [16.8352287, 0.0196158735, -6.66131447e-06, 1.02898137e-09, -5.94821251e-14, -1.27892425e+04, -60.7060681] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC4H8O composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 882.04, 5000.0] data: - [2.66099211, 0.0155575127, 6.65037335e-05, -9.99737478e-08, 4.18806729e-11, -1.54707183e+04, 13.5540926] - [9.94106056, 0.0195445153, -3.20216014e-06, 2.72555346e-10, -1.29897362e-14, -1.81943272e+04, -28.8134674] note: '\COMMENT: 11/19 THERM' transport: model: gas geometry: nonlinear well-depth: 444.197 diameter: 5.063 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H8OOH-IO2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.79333344, 0.0708585563, -5.71423408e-05, 2.41954633e-08, -4.18040646e-12, -2.14284369e+04, 26.7425141] - [21.603025, 0.0205744232, -7.06861366e-06, 1.10071529e-09, -6.3994598e-14, -2.79319407e+04, -78.2672725] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 600.078 diameter: 6.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H8OOH-TO2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.88532973, 0.0685462578, -5.59017425e-05, 2.41853748e-08, -4.27579877e-12, -2.58644518e+04, 17.5669843] - [21.4971595, 0.0205230111, -7.01862629e-06, 1.08947444e-09, -6.31984498e-14, -3.19199633e+04, -80.8549862] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 600.078 diameter: 6.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H8OOH-IO2 composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.88532973, 0.0685462578, -5.59017425e-05, 2.41853748e-08, -4.27579877e-12, -2.58644518e+04, 17.5669843] - [21.4971595, 0.0205230111, -7.01862629e-06, 1.08947444e-09, -6.31984498e-14, -3.19199633e+04, -80.8549862] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 600.078 diameter: 6.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4KETII composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.90712469, 0.0518272292, -3.27937625e-05, 1.00565978e-08, -1.1647857e-12, -3.84811883e+04, 17.810076] - [18.0532391, 0.018841121, -6.45472857e-06, 1.00330789e-09, -5.82612587e-14, -4.39462527e+04, -64.3254899] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 549.655 diameter: 5.716 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4KETIT composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.249840271, 0.0682139739, -5.34836261e-05, 2.09168011e-08, -3.27534096e-12, -3.96942865e+04, 28.036763] - [21.8540247, 0.0163159801, -5.74387588e-06, 9.09404654e-10, -5.34954586e-14, -4.69965758e+04, -87.3908175] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 549.655 diameter: 5.716 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TIC4H7Q2-I composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.51722049, 0.070846555, -5.977427e-05, 2.64959462e-08, -4.75554291e-12, -1.78351196e+04, 21.7330572] - [21.8907783, 0.0197980385, -6.7762254e-06, 1.05244937e-09, -6.1075847e-14, -2.40197593e+04, -80.319812] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 600.078 diameter: 6.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IIC4H7Q2-I composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.38028011, 0.0733737301, -6.14052686e-05, 2.67722991e-08, -4.7215049e-12, -1.33923032e+04, 30.4212014] - [21.9675802, 0.0198626972, -6.82817963e-06, 1.06372042e-09, -6.1862369e-14, -2.00151718e+04, -78.2483264] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 600.078 diameter: 6.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IIC4H7Q2-T composition: {C: 4, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [4.05162864, 0.0552104766, -2.96323166e-05, 5.83207271e-09, 7.32315096e-15, -1.59531744e+04, 19.8176067] - [21.8350589, 0.0204316457, -7.12958582e-06, 1.12205108e-09, -6.57258116e-14, -2.27472121e+04, -77.9937167] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 600.078 diameter: 6.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7OOH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-0.417611045, 0.0577650805, -4.27135576e-05, 1.66549177e-08, -2.61827018e-12, -1.19563554e+04, 32.6001977] - [14.477813, 0.0200176051, -6.38000134e-06, 9.43456882e-10, -5.28823593e-14, -1.6720753e+04, -46.1591612] note: '\COMMENT: 21/08/19 THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H9O2H composition: {C: 4, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.140252512, 0.0653579059, -4.97668595e-05, 2.02567164e-08, -3.41557368e-12, -2.79928203e+04, 29.3312681] - [17.5257913, 0.021695796, -7.40610196e-06, 1.14817328e-09, -6.65439785e-14, -3.39329222e+04, -64.7706239] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 505.54 diameter: 5.45 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H9O2H composition: {C: 4, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.0482232, 0.0625767968, -4.78095308e-05, 1.97968913e-08, -3.41101635e-12, -3.24422541e+04, 20.4122472] - [17.4091563, 0.0216498694, -7.35726095e-06, 1.13703858e-09, -6.57512161e-14, -3.7916922e+04, -66.6008499] note: '\COMMENT: 9/22/19' transport: model: gas geometry: nonlinear well-depth: 505.54 diameter: 5.45 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H10 composition: {C: 4, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-1.07413829, 0.052461832, -3.42407949e-05, 1.18817533e-08, -1.73238254e-12, -1.79218932e+04, 27.4851665] - [12.6422737, 0.0214133551, -7.26711536e-06, 1.12207226e-09, -6.48434177e-14, -2.28293782e+04, -46.6059659] note: |- <006_C4_002_IC4H10_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 335.7 diameter: 5.208 dipole: 0.1 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.0558050275, 0.0480008922, -3.34035042e-05, 1.28484291e-08, -2.11310293e-12, 6867.45218, 24.6372139] - [12.1140464, 0.0193954115, -6.58728459e-06, 1.01750858e-09, -5.88134259e-14, 2644.1035, -40.0992454] note: '\COMMENT: 10/ 4/19' transport: model: gas geometry: nonlinear well-depth: 352.0 diameter: 5.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H9 composition: {C: 4, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [1.98280167, 0.033074392, -8.97503566e-06, -2.53990889e-09, 1.26572569e-12, 4212.72775, 17.6148184] - [10.7073047, 0.0206651857, -7.04353974e-06, 1.09075877e-09, -6.31649068e-14, 335.244576, -32.1520645] note: '\COMMENT: 9/13/19' transport: model: gas geometry: nonlinear well-depth: 352.0 diameter: 5.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [4.15084299, 0.0394752452, -2.41391105e-05, 7.35785373e-09, -8.62734111e-13, 3663.98034, 12.0572678] - [14.698577, 0.0163053754, -5.42530561e-06, 8.26739426e-10, -4.73443541e-14, -117.858643, -45.063936] note: |- <006_C4_003_IC4H8_LTOXID> \COMMENT: NL UPDATED 09/02/2019 8/26/19 transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: IC4H6OOH-I composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [-1.31470525, 0.0626867271, -5.42175698e-05, 2.4162685e-08, -4.29112187e-12, 5980.65597, 36.3048635] - [15.9806985, 0.0159781407, -5.29783783e-06, 8.05692146e-10, -4.60836172e-14, 662.14114, -54.2493681] note: '\COMMENT: 20/19 THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CCYCCOOC-T1 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-5.29767923, 0.0665082201, -4.67054235e-05, 1.51029775e-08, -1.74322091e-12, 3979.35712, 51.6412476] - [16.8269657, 0.0164471921, -5.63767184e-06, 8.78001611e-10, -5.10959632e-14, -3657.10841, -67.4096786] note: '\COMMENT: THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C2CYCOOC-I1 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1367.0, 5000.0] data: - [1.27587809, 0.0528857775, -3.71879366e-05, 1.40170234e-08, -2.46252972e-12, 1.51755285e+04, 19.4581533] - [18.7629973, 0.0150367878, -5.3801721e-06, 8.60853071e-10, -5.10054654e-14, 8733.36309, -75.6880157] note: '\COMMENT: NL UPDATED 09/02/2019 RMG THERM' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CCYCCOOC-I2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-4.55772603, 0.0710221387, -6.0522843e-05, 2.61773944e-08, -4.51390528e-12, 1.32922215e+04, 46.0828737] - [16.3388791, 0.0165879474, -5.61829108e-06, 8.67331033e-10, -5.01476782e-14, 6669.46988, -64.032204] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: IC3H5OOCH2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [4.32470732, 0.0364907235, -2.30507078e-05, 8.6902626e-09, -1.48780775e-12, 9701.6389, 12.2549044] - [11.9659532, 0.0188149897, -6.32218756e-06, 9.69163065e-10, -5.5709943e-14, 6900.00073, -29.0610993] note: '\COMMENT: THERM 9/12/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CHOIC3H6O composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [0.255559437, 0.0522086026, -3.72283766e-05, 1.3671442e-08, -2.05638885e-12, -1.97284649e+04, 29.9210251] - [15.551197, 0.0167360034, -5.73573457e-06, 8.92095191e-10, -5.18351848e-14, -2.50674335e+04, -52.3215658] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CVCYCCOC composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-2.45566808, 0.0488377067, -3.46186324e-05, 1.26590643e-08, -1.88737988e-12, -643.46088, 35.8434061] - [11.4363523, 0.0163250968, -5.57146218e-06, 8.63795613e-10, -5.00701899e-14, -5446.5345, -38.7179379] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC3H6CO' - name: CCYC2OCO composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-2.97381263, 0.067561516, -5.79901709e-05, 2.55213006e-08, -4.49991674e-12, -9936.07156, 42.5127997] - [16.4352871, 0.016584321, -5.71790511e-06, 8.92586562e-10, -5.19865043e-14, -1.60938498e+04, -59.6946106] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CCYCCO-T1 composition: {C: 3, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-1.39311392, 0.0381789194, -2.62316288e-05, 8.74877238e-09, -1.11296763e-12, 1.12534953e+04, 34.1877003] - [10.3394781, 0.0115180335, -3.87496644e-06, 5.95744364e-10, -3.43539552e-14, 7176.5897, -28.9687593] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 411.0 diameter: 4.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H5O' - name: IC4H7O composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.74700687, 0.0407783436, -2.44750243e-05, 7.06502958e-09, -7.51570589e-13, 4869.79233, 19.4535999] - [13.3457615, 0.0161218588, -5.44376403e-06, 8.38199374e-10, -4.8360828e-14, 611.443644, -43.6818838] note: '\COMMENT: 4/ 3/ 0 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7-I1OO composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1100.23, 5000.0] data: - [1.56915814, 0.0537773699, -4.81208649e-05, 2.45366578e-08, -5.25781615e-12, 4269.80472, 21.3107866] - [9.07244672, 0.026498449, -1.09301959e-05, 2.00162078e-09, -1.37298941e-13, 2618.73238, -15.6049688] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: IC4H7O-1 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [100.0, 1809.65, 5000.0] data: - [0.820769813, 0.0508043783, -4.14247231e-05, 1.72955367e-08, -2.85626122e-12, 2938.0253, 22.8072197] - [6.40845942, 0.0249381769, -8.78182138e-06, 1.14304231e-09, -5.46860977e-14, 3128.70222, -1.34988508] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 736.3 diameter: 5.44 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7CO composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [-0.60280512, 0.0553889357, -3.61990198e-05, 1.08474598e-08, -1.16630773e-12, 4081.21058, 31.9888242] - [18.1541506, 0.0155421664, -5.55190518e-06, 8.87389891e-10, -5.25397699e-14, -2793.13191, -70.099169] note: '\COMMENT: 8/ 9/19' transport: model: gas geometry: nonlinear well-depth: 826.3 diameter: 5.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7CHO-A composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [-2.37441388, 0.0655704288, -5.07845332e-05, 1.94836931e-08, -2.99456851e-12, 3499.5334, 37.9770201] - [18.9927555, 0.0152188529, -5.43214729e-06, 8.67813802e-10, -5.136341e-14, -3839.52415, -76.5641406] note: '\COMMENT: 8/ 9/19' transport: model: gas geometry: nonlinear well-depth: 826.3 diameter: 5.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4YAA composition: {C: 4, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 2209.56, 5000.0] data: - [2.85658537, 0.0371315035, -2.38142211e-05, 6.19117782e-09, -6.13646416e-13, -2.50473205e+04, 14.0894478] - [14.1981726, 0.0165996832, -9.87583982e-06, 1.98570617e-09, -1.37820223e-13, -3.00593106e+04, -49.618705] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 876.4 diameter: 5.71 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4YAA-R composition: {C: 4, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 746.96, 5000.0] data: - [1.56757905, 0.0606070014, -1.04742394e-04, 1.00823056e-07, -3.88707836e-11, -5748.19892, 18.0607356] - [6.17912551, 0.0259813934, -1.52670682e-05, 3.16692137e-09, -2.29097063e-13, -6160.09203, -0.98749284] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 876.4 diameter: 5.71 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OVCC(VC)COOH composition: {C: 4, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1188.27, 5000.0] data: - [1.19810105, 0.058830037, -5.73499724e-05, 2.96922175e-08, -6.12883484e-12, -2.49294986e+04, 26.2615568] - [12.2538709, 0.020599748, -7.93045667e-06, 1.421027e-09, -9.66114709e-14, -2.74824945e+04, -28.6733076] note: '\COMMENT: 201907' transport: model: gas geometry: nonlinear well-depth: 955.2 diameter: 6.37 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OVCC(VC)COJ composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1359.89, 5000.0] data: - [5.66255554, 0.0309901345, -1.39408583e-05, 5.56576321e-10, 7.88818668e-13, -7719.56584, 1.48661471] - [11.6375363, 0.0194453981, -8.5137049e-06, 1.67007193e-09, -1.21180238e-13, -9825.1088, -31.097864] note: '\COMMENT: 201907' transport: model: gas geometry: nonlinear well-depth: 921.7 diameter: 6.18 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CVC(COOJ)COOH composition: {C: 4, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.333941884, 0.0680588785, -5.67396297e-05, 2.39522852e-08, -4.0303399e-12, -4208.7193, 34.758953] - [20.5693525, 0.0161361787, -5.41230237e-06, 8.30438953e-10, -4.78223583e-14, -1.06790137e+04, -72.115997] note: '\COMMENT: 19 THERM' transport: model: gas geometry: nonlinear well-depth: 1037.7 diameter: 7.04 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4QA-AOJ composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1354.05, 5000.0] data: - [3.6274307, 0.049024945, -2.5005205e-05, 2.60292421e-09, 9.66410957e-13, -3644.03586, 14.7200572] - [14.7661285, 0.026008628, -1.15940233e-05, 2.30187864e-09, -1.68433886e-13, -7438.78376, -45.5257815] note: '\COMMENT: 201907' transport: model: gas geometry: nonlinear well-depth: 1003.7 diameter: 6.85 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5-2C2H composition: {C: 6, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.537624545, 0.0568526169, -5.05423991e-05, 2.47779427e-08, -5.12990122e-12, 3.76156523e+04, 27.5815403] - [15.1418894, 0.0153451745, -5.33604163e-06, 8.37648226e-10, -4.89739255e-14, 3.25198482e+04, -55.1785698] note: '\COMMENT: 11/ 6/18 THERM' transport: model: gas geometry: nonlinear well-depth: 468.5 diameter: 5.23 polarizability: 10.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CHCCH2CH2CHCH2 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.687646296, 0.0547687715, -3.83961688e-05, 1.41935352e-08, -2.18610547e-12, 2.75168752e+04, 24.9416913] - [15.8986683, 0.019429684, -6.66342364e-06, 1.03635152e-09, -6.02003473e-14, 2.21782846e+04, -56.8810732] note: '\COMMENT: 18 THERM' transport: model: gas geometry: nonlinear well-depth: 786.25 diameter: 5.72 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CCHCH2CHCH2 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [0.475032479, 0.0561981818, -4.40031144e-05, 2.07777749e-08, -4.49682996e-12, 2.77606909e+04, 25.7614601] - [15.8520129, 0.019706639, -6.90722981e-06, 1.08998926e-09, -6.39582431e-14, 2.22042203e+04, -57.1482464] note: '\COMMENT: 18 THERM' transport: model: gas geometry: nonlinear well-depth: 786.25 diameter: 5.72 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H8 composition: {C: 4, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.0572478139, 0.0417768938, -2.49095729e-05, 7.54294402e-09, -9.23202212e-13, -3721.66259, 23.5698905] - [11.1444028, 0.0181609265, -6.17791116e-06, 9.55481871e-10, -5.52826092e-14, -7840.24684, -36.8508829] note: |- <006_C4_003_IC4H8_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 344.5 diameter: 5.089 dipole: 0.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [-1.75459721, 0.0492910718, -4.04373485e-05, 1.83479315e-08, -3.47607453e-12, 1.54490344e+04, 32.3361598] - [3.82412534, 0.0295960754, -1.46407966e-05, 3.5266306e-09, -3.35051666e-13, 1.41960801e+04, 4.75160803] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 355.0 diameter: 4.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H7-I1 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.912464579, 0.0388654394, -2.57575714e-05, 9.07760026e-09, -1.33946902e-12, 2.55635553e+04, 20.8634918] - [11.1158752, 0.0155127192, -5.23769366e-06, 8.05998394e-10, -4.6470339e-14, 2.19488297e+04, -34.144048] note: '\COMMENT: 5/13/15' transport: model: gas geometry: nonlinear well-depth: 380.022 diameter: 4.633 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC3H5CHO composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.09372823, 0.0443315368, -3.41918451e-05, 1.39369607e-08, -2.3379146e-12, -1.56745978e+04, 19.4458467] - [13.3892118, 0.013911542, -4.75820958e-06, 7.38736618e-10, -4.28606559e-14, -1.97917448e+04, -46.0146004] note: |- <006_C4_004_C4H8-1_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC3H5CO composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.776401404, 0.0426828436, -3.37881191e-05, 1.39128174e-08, -2.33331638e-12, 1299.03132, 19.8102013] - [12.9925654, 0.0122140721, -4.19305277e-06, 6.52697685e-10, -3.79407376e-14, -2747.8238, -45.109247] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC3H5OCH2 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.20089076, 0.0424760987, -2.94114641e-05, 1.1182486e-08, -1.8130953e-12, 7267.92055, 24.3628654] - [11.9880368, 0.0170263516, -5.78617265e-06, 8.94150465e-10, -5.16994613e-14, 3483.67473, -33.586063] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: SC3H5OCH2' - name: C4H7O1-4 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [2.4489543, 0.0369423519, -1.77510852e-05, 2.6453753e-09, 2.43666218e-13, 6163.85921, 17.3174889] - [13.3251126, 0.0165057558, -5.6523589e-06, 8.78319847e-10, -5.0991458e-14, 1912.81414, -42.8181479] note: '\COMMENT: 3/30/16' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H7O2-1 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [5.16434924, 0.0253427725, -1.39669041e-06, -6.00713944e-09, 1.76696879e-12, 5032.10693, 4.37441148] - [11.268569, 0.020172482, -7.41925667e-06, 1.21275519e-09, -7.30115348e-14, 2138.76442, -31.5208064] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: SC3H5OCH2-1 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [0.235694446, 0.0467367652, -3.04880689e-05, 9.75216148e-09, -1.23281228e-12, 7116.68364, 28.1378517] - [14.7022035, 0.0155342107, -5.45701052e-06, 8.62544885e-10, -5.06734446e-14, 1812.948, -50.5120353] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H7O' - name: C4H71-1O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.02223104, 0.0485577506, -3.30293697e-05, 1.13406677e-08, -1.57078109e-12, 4041.43594, 20.6106646] - [16.3738534, 0.0162685376, -5.62192103e-06, 8.7898252e-10, -5.12510706e-14, -1063.18473, -56.9005716] note: '\COMMENT: 9/29/15' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H71-2O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.42459973, 0.0520547601, -3.89440869e-05, 1.51726193e-08, -2.42611664e-12, 1688.54104, 22.3230947] - [16.3565639, 0.0161768136, -5.56610316e-06, 8.67700997e-10, -5.04886444e-14, -3402.45466, -57.5260769] note: '\COMMENT: 9/29/15' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H71-3O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.2718647, 0.0453353777, -2.97559586e-05, 9.93541856e-09, -1.32780518e-12, 3917.89459, 20.9113684] - [14.7881374, 0.017023106, -5.75100709e-06, 8.85448775e-10, -5.10732118e-14, -497.113372, -46.5954986] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H72-1O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [1.29712744, 0.0482156354, -3.30645624e-05, 1.16680269e-08, -1.67383807e-12, 4800.97907, 25.7387128] - [14.9133658, 0.0168566945, -5.68505081e-06, 8.74627174e-10, -5.04330107e-14, 46.6363025, -47.5165847] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H71-4O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.09042625, 0.045713008, -2.9481583e-05, 9.69604853e-09, -1.30061388e-12, 4889.32667, 21.5456077] - [15.0240251, 0.0172860962, -5.94297061e-06, 9.2586143e-10, -5.38461748e-14, 192.460667, -48.5941022] note: '\COMMENT: 9/25/15' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H61OOH4-3O2 composition: {C: 4, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.96908603, 0.0552680431, -3.85071732e-05, 1.35964918e-08, -1.93740519e-12, -6026.96693, 23.6558653] - [19.2129866, 0.0180533797, -6.22644844e-06, 9.72185617e-10, -5.66311792e-14, -1.1722834e+04, -63.8124953] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 564.658 diameter: 5.468 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H61-OOH3-OO4' - name: C4H61KET43 composition: {C: 4, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1687.0, 5000.0] data: - [0.197344949, 0.059835325, -4.31206916e-05, 1.4339493e-08, -1.79143988e-12, -1.98132694e+04, 29.7843447] - [19.3400193, 0.0152280645, -5.76749959e-06, 9.61281722e-10, -5.86603392e-14, -2.60569184e+04, -72.4582398] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 543.609 diameter: 5.522 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H2OHCH2Q' - name: C4H61KET43O composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1576.0, 5000.0] data: - [8.19196692, 0.0150440855, 8.95205463e-06, -1.21031469e-08, 3.22361516e-12, -7209.05947, -7.25996721] - [14.0297317, 0.0140503932, -4.96021975e-06, 7.86557797e-10, -4.63116539e-14, -1.05436332e+04, -43.1732706] note: '\COMMENT: COPIED FROM C4H61KET34O 17/19' transport: model: gas geometry: nonlinear well-depth: 394.846 diameter: 7.972 polarizability: 8.35 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OVCCCJCVO, WAGNON1@LLNL.GOV, ESTIMATED 2019-08-09' - name: C4H61-3OOH4 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [0.987401421, 0.0518591379, -3.67576063e-05, 1.30998708e-08, -1.88471106e-12, 6326.45285, 25.6429879] - [16.8744844, 0.015648891, -5.46061738e-06, 8.59386003e-10, -5.03396686e-14, 726.846315, -59.9891572] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H6O1-3OOH4 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [3.83045773, 0.0507388403, -3.42226447e-05, 1.13486298e-08, -1.48529245e-12, -5617.86232, 15.1509867] - [19.5456291, 0.016035854, -5.6176895e-06, 8.86341914e-10, -5.20072732e-14, -1.12679434e+04, -69.9490153] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C4H8-1 composition: {C: 4, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.162599556, 0.0401052746, -2.18038592e-05, 5.47070727e-09, -4.54073315e-13, -1654.02601, 24.8169258] - [11.0189295, 0.0182714177, -6.21801907e-06, 9.62038611e-10, -5.56791341e-14, -5809.98818, -34.7942287] note: |- <006_C4_004_C4H8-1_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 355.0 diameter: 4.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H71-1 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [1.73186779, 0.0350026587, -1.85648084e-05, 2.75748675e-09, 7.71262301e-13, 2.76508226e+04, 17.8655539] - [4.93165379, 0.0262974295, -1.16478367e-05, 2.24008697e-09, -1.2286644e-13, 2.68061697e+04, 1.40495737] note: '\COMMENT: CWZ ADDED FROM YL CALCULATION' transport: model: gas geometry: nonlinear well-depth: 357.1 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H71-2 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [1.82636932, 0.0322499538, -1.22966874e-05, -2.55680795e-09, 2.36210103e-12, 2.59732915e+04, 18.3256985] - [4.57642739, 0.0264291321, -1.13345708e-05, 1.98119158e-09, -6.72515039e-14, 2.51643094e+04, 3.76340541] note: '\COMMENT: CWZ ADDED FROM YL CALCULATION' transport: model: gas geometry: nonlinear well-depth: 357.1 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H71-3 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [0.279155108, 0.0380223852, -1.87607474e-05, 5.39086588e-10, 1.86579489e-12, 1.43480047e+04, 24.1411045] - [4.46811308, 0.0274302155, -1.21179861e-05, 2.27424125e-09, -1.08909321e-13, 1.320203e+04, 2.39088817] note: '\COMMENT: CWZ ADDED FROM YL CALCULATION' transport: model: gas geometry: nonlinear well-depth: 357.1 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H71-4 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [0.436415887, 0.0387310525, -2.31537417e-05, 5.31945712e-09, 2.40684882e-13, 2.29703955e+04, 25.8118647] - [4.56421553, 0.0267119686, -1.18632878e-05, 2.28460254e-09, -1.23630137e-13, 2.19202298e+04, 4.77458878] note: '\COMMENT: CWZ ADDED FROM YL CALCULATION' transport: model: gas geometry: nonlinear well-depth: 357.1 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H6-1 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [-0.129199411, 0.0422021279, -3.66747365e-05, 1.8644646e-08, -4.1001353e-12, 1.84653144e+04, 24.3146241] - [3.94365744, 0.0261885493, -1.30711417e-05, 3.18676492e-09, -3.05127218e-13, 1.76368506e+04, 4.59598196] note: '\COMMENT: CWZ ADDED FROM YL CALCULATION' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H6' - name: C4H5-1 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 2003.0, 5000.0] data: - [4.5148423, 0.0174101796, -8.18118776e-07, -4.127778e-09, 1.19581766e-12, 5.84585575e+04, 5.1749963] - [8.47780057, 0.0143699219, -5.27582154e-06, 8.6135773e-10, -5.18125875e-14, 5.65286506e+04, -18.2649849] note: '\COMMENT: YS ESTIMATED BY THERM,10/10/2018 10/ 5/18' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5-3 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1362.0, 5000.0] data: - [3.57005076, 0.0186431135, -1.79562593e-06, -3.93015052e-09, 1.25195026e-12, 4.12653822e+04, 11.3140616] - [9.13335018, 0.01294421, -4.53861234e-06, 7.16364768e-10, -4.20404125e-14, 3.84997196e+04, -21.3285995] note: '\COMMENT: YS ESTIMATED BY THERM,10/10/2018 10/ 5/18' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4O1-2 composition: {C: 3, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.434560074, 0.0325502219, -2.21414898e-05, 7.25174896e-09, -9.07264863e-13, 3285.81956, 20.5528232] - [10.6504553, 9.79338636e-03, -3.41620321e-06, 5.37520677e-10, -3.14813318e-14, -335.826468, -34.6444834] note: '\AUTHOR: YS CALCULATED BY THERM,10/10/2018 10/10/18 THERM' transport: model: gas geometry: nonlinear well-depth: 428.8 diameter: 4.958 dipole: 2.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5-4 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.07854462, 0.0148192757, -8.42524068e-06, 2.87779273e-09, -4.10965581e-13, 4.55633669e+04, 9.83557824] - [7.59530549, 5.79255043e-03, -1.45157337e-06, 3.19809815e-10, -2.73409885e-14, 4.37515448e+04, -15.1103811] note: '\COMMENT: YS ESTIMATED BY THERM,10/10/2018 10/ 4/18 THERM' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H72-2O2 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.4953708, 0.0475680882, -3.26452548e-05, 1.14069694e-08, -1.61494862e-12, 176.383849, 16.7027189] - [16.3301022, 0.0160698895, -5.50238293e-06, 8.55098973e-10, -4.96517196e-14, -4700.39715, -57.87364] note: |- <006_C4_005_C4H8-2_LTOXID> \COMMENT: 9/29/15 transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H8-2 composition: {C: 4, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [1.3079551, 0.0353136624, -1.51866126e-05, 1.64112363e-09, 3.4425762e-13, -3197.67852, 18.1594717] - [10.8652083, 0.0184123129, -6.26886673e-06, 9.70205962e-10, -5.61638967e-14, -7096.25867, -35.1547481] note: |- <006_C4_005_C4H8-2_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 355.0 diameter: 4.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H72-2 composition: {C: 4, H: 7} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [3.87261475, 0.0194663362, 1.17651426e-05, -2.15466972e-08, 7.83624839e-12, 2.46114228e+04, 9.12812646] - [4.37426341, 0.025736305, -1.00546557e-05, 1.2763984e-09, 6.13336241e-14, 2.40972649e+04, 4.6388208] note: '\COMMENT: CWZ ADDED' transport: model: gas geometry: nonlinear well-depth: 357.1 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SC4H8OH-1O2 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.47037864, 0.0638295256, -4.92333916e-05, 1.99704964e-08, -3.30499356e-12, -3.08602292e+04, 26.3462505] - [18.854709, 0.0202217653, -6.82328766e-06, 1.04961552e-09, -6.05032676e-14, -3.65721162e+04, -65.9105449] note: |- <006_C4_006_SC4H9OH_LTOXID> \COMMENT: 28/19 transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SC4H8OH-3O2 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [1.78918281, 0.0662988026, -5.52280656e-05, 2.40247962e-08, -4.18762027e-12, -3.30428157e+04, 22.8885942] - [19.3082953, 0.0192156764, -6.34250732e-06, 9.60912935e-10, -5.47939937e-14, -3.84370805e+04, -68.8887622] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: PQC4H8OS composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68979886, 0.0610664073, -4.46910607e-05, 1.68939056e-08, -2.59692346e-12, -2.12460925e+04, 19.4271757] - [19.9993833, 0.0196391125, -6.70755815e-06, 1.04036085e-09, -6.0318796e-14, -2.71257575e+04, -73.1284601] note: '\COMMENT: 28/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: PQC4H7OHS-3 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.1405882, 0.0594343278, -4.55414505e-05, 1.85507067e-08, -3.10109441e-12, -2.40765022e+04, 19.9412365] - [18.9703648, 0.0196512375, -6.6152283e-06, 1.01590849e-09, -5.84889733e-14, -2.92876345e+04, -64.0682635] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SQC4H7OHS-4 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [3.37952725, 0.0650949152, -5.59109752e-05, 2.49644089e-08, -4.44896795e-12, -2.51501593e+04, 15.8596901] - [20.6664415, 0.0178772156, -5.93193686e-06, 9.02005813e-10, -5.1569199e-14, -3.04132233e+04, -74.4595459] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SQC4H8OS composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [3.45579406, 0.0610420456, -4.64106547e-05, 1.80687264e-08, -2.81124474e-12, -2.34835698e+04, 13.999189] - [20.5363895, 0.0185261859, -6.1825777e-06, 9.44045247e-10, -5.413904e-14, -2.90453556e+04, -76.6224497] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: NC4KET12OH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [0.52026985, 0.0540316915, -3.57074151e-05, 1.18022134e-08, -1.57485744e-12, -4.67781081e+04, 28.9999061] - [16.8650782, 0.0183319076, -6.41389893e-06, 1.01105283e-09, -5.92858731e-14, -5.27353126e+04, -59.7188408] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: NC4KET23OH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.64761234, 0.0474122084, -2.72508571e-05, 7.25755846e-09, -6.68682869e-13, -5.04946247e+04, 23.7800424] - [15.4636087, 0.0192120108, -6.64681122e-06, 1.03988604e-09, -6.06552757e-14, -5.57292725e+04, -51.9147488] note: '\COMMENT: 7/27/15' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: CH3COCOHCH3 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.65607674, 0.0608409982, -4.8521544e-05, 1.97794382e-08, -3.26305133e-12, -3.05158227e+04, 35.8911868] - [16.5624631, 0.0159037217, -5.54554278e-06, 8.72274939e-10, -5.10735025e-14, -3.65884887e+04, -61.083392] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CH3COHCO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [0.825855205, 0.0522217422, -5.66992291e-05, 2.94815948e-08, -5.81714952e-12, -3.50157127e+04, 17.8488731] - [15.0110709, 7.26697312e-03, -2.42872486e-06, 3.71246886e-10, -2.13068531e-14, -3.87354954e+04, -54.100554] note: '\COMMENT: 9/24/15' transport: model: gas geometry: nonlinear well-depth: 301.658 diameter: 5.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H3O2H' - name: CH2COHCHO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [0.0576639663, 0.0516589617, -5.49773816e-05, 2.83487148e-08, -5.57464421e-12, -3.39594513e+04, 22.9757289] - [14.0200417, 7.95092924e-03, -2.63244516e-06, 3.99896432e-10, -2.2853812e-14, -3.76808145e+04, -48.045799] note: '\COMMENT: 9/24/15' transport: model: gas geometry: nonlinear well-depth: 301.658 diameter: 5.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H3O2H' - name: C4H71-3OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [0.0716707858, 0.0504772909, -3.50356983e-05, 1.30539199e-08, -2.07783174e-12, -2.16983717e+04, 28.2072724] - [14.2401634, 0.0183038695, -6.37213444e-06, 1.0009974e-09, -5.85511411e-14, -2.6818396e+04, -48.3949774] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: C4H72-2OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-0.184033728, 0.0590104774, -5.22507028e-05, 2.44135801e-08, -4.56518659e-12, -2.6671796e+04, 23.6075268] - [14.9411596, 0.0166289929, -5.55627511e-06, 8.48898851e-10, -4.8694939e-14, -3.12496851e+04, -55.173087] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: C4H63,1-3OH composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [0.596155469, 0.0435893351, -2.65985265e-05, 8.14250262e-09, -1.02316366e-12, -5056.30797, 24.3923636] - [13.3633351, 0.0170222596, -5.9524519e-06, 9.37896168e-10, -5.49767305e-14, -9901.13178, -45.4753472] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H7O' - name: CCY(COCC)OH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1328.0, 5000.0] data: - [-6.13260697, 0.0775376285, -6.73066149e-05, 2.82841623e-08, -4.65470382e-12, -3.57825027e+04, 55.3089299] - [10.3816782, 0.025305269, -1.00511826e-05, 1.6820474e-09, -9.58092966e-14, -3.94348914e+04, -27.3522595] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: SQC4H7OHS-4O2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [2.90986916, 0.0776596028, -6.68513896e-05, 2.93627835e-08, -5.12008013e-12, -4.31551961e+04, 22.9130715] - [24.6607662, 0.019294777, -6.45433722e-06, 9.87246207e-10, -5.6688963e-14, -4.98467067e+04, -91.0424907] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C4H7O2-1,3OOH composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [4.88339443, 0.0718219147, -5.86792171e-05, 2.42823866e-08, -3.98538527e-12, -3.36575518e+04, 12.4696185] - [25.4691227, 0.0186441036, -6.23825706e-06, 9.54422873e-10, -5.48154425e-14, -4.01531561e+04, -96.038971] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: NC4KET13OH-2 composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.13332105, 0.0669840817, -5.19672275e-05, 2.03864253e-08, -3.22074763e-12, -5.90962942e+04, 24.096487] - [22.5434165, 0.017637703, -6.14926113e-06, 9.67201484e-10, -5.66321794e-14, -6.59724022e+04, -84.8522697] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: C4H6OHOOH1-2-3 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-2.88475927, 0.0916099207, -9.37152074e-05, 4.66406895e-08, -8.92736049e-12, -3.52899912e+04, 39.2851633] - [23.2793098, 0.0138280934, -4.61330737e-06, 7.05319574e-10, -4.05174739e-14, -4.26348237e+04, -95.1979841] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: CH2(OH)OCH2 composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1612.24, 5000.0] data: - [0.930847624, 0.051876407, -5.23342423e-05, 2.50763608e-08, -4.45101035e-12, -1.34774521e+04, 20.1548877] - [16.0621297, 5.02425259e-03, -8.09171812e-08, -1.12692581e-10, 1.03557069e-14, -1.71463701e+04, -56.3189208] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 839.8 diameter: 5.84 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: ET12IC4-1OOH composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [100.0, 1314.47, 5000.0] data: - [0.023633149, 0.0771610261, -7.77517123e-05, 4.21338017e-08, -8.82239593e-12, -2.79335986e+04, 24.499791] - [15.6469444, 0.0215259318, -5.02933136e-06, 5.67225321e-10, -2.60505514e-14, -3.13417403e+04, -52.4862284] note: '\COMMENT: THERM' transport: model: gas geometry: nonlinear well-depth: 973.2 diameter: 6.86 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: SQC4H7OHS-3 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [4.26637136, 0.0600637174, -4.66958173e-05, 1.91294366e-08, -3.20884256e-12, -2.93228197e+04, 10.7586574] - [20.6467109, 0.0191720112, -6.83072275e-06, 1.15548224e-09, -7.23093312e-14, -3.47563286e+04, -76.2958114] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: CCY(COC)OHC composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-4.92114422, 0.091544304, -9.60919177e-05, 5.05467788e-08, -1.02505979e-11, -4.16866566e+04, 42.4555544] - [18.589185, 0.0181778184, -6.2699746e-06, 9.7874828e-10, -5.69946149e-14, -4.82187066e+04, -77.6227659] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: SC4H8OH-1 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.78282749, 0.0518872497, -3.89600849e-05, 1.57818686e-08, -2.64133852e-12, -1.28305019e+04, 20.0308244] - [15.0517242, 0.0184748629, -6.15327969e-06, 9.38017339e-10, -5.37214281e-14, -1.71974443e+04, -50.3733848] note: |- <006_C4_006_SC4H9OH_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: SC4H8OH-2 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.96361387, 0.0477673982, -3.11652479e-05, 1.07498897e-08, -1.54834306e-12, -1.6500033e+04, 19.7286755] - [14.5514712, 0.0192722299, -6.50955109e-06, 1.00200009e-09, -5.77830714e-14, -2.09909632e+04, -48.2454428] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: SC4H8OH-3 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.93185505, 0.0479506224, -3.23719194e-05, 1.16232751e-08, -1.72498918e-12, -1.3943137e+04, 20.3995003] - [14.245378, 0.0189491, -6.27403528e-06, 9.52692609e-10, -5.44157896e-14, -1.81803642e+04, -45.6206494] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: PC4H8OH-2O2 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.977809, 0.0625692373, -4.7673021e-05, 1.90561997e-08, -3.10596799e-12, -3.09625439e+04, 23.5880251] - [19.0513685, 0.0200624257, -6.76970282e-06, 1.04136985e-09, -6.00271674e-14, -3.65966815e+04, -67.1202048] note: |- <006_C4_007_NC4H9OH_LTOXID> \COMMENT: 28/19 transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SQC4H8OP composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [3.92966105, 0.0567740736, -3.88077818e-05, 1.31554059e-08, -1.72822772e-12, -2.14649445e+04, 13.2313419] - [20.2482113, 0.0190403096, -6.41818812e-06, 9.86791658e-10, -5.68666168e-14, -2.70686177e+04, -74.3734665] note: '\COMMENT: 10/28/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SQC4H7OHP-4 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.44518283, 0.0652944119, -5.1038013e-05, 2.0523891e-08, -3.32050656e-12, -2.2905989e+04, 27.8546218] - [19.9207495, 0.0189422879, -6.39488327e-06, 9.84231371e-10, -5.67606301e-14, -2.89250584e+04, -70.1061222] note: '\COMMENT: 28/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SQC4H7OHP-1 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.74422361, 0.0619167385, -4.85718275e-05, 2.0066351e-08, -3.37930572e-12, -2.62188841e+04, 19.9607477] - [19.544465, 0.0192958888, -6.52157752e-06, 1.00427876e-09, -5.79320306e-14, -3.16981728e+04, -69.0384887] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: SQC4H7OHP-3 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [3.3402347, 0.0544619807, -3.12715402e-05, 7.17274939e-09, -2.69672003e-13, -2.44980548e+04, 19.399654] - [20.7595185, 0.0188069226, -6.47841669e-06, 1.01104138e-09, -5.8885562e-14, -3.09295712e+04, -75.7363142] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: PQC4H7OHS-2 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.02224208, 0.063950271, -5.07314681e-05, 2.1178851e-08, -3.6050872e-12, -2.60820538e+04, 23.7357937] - [19.5398919, 0.0194356555, -6.59988244e-06, 1.01963939e-09, -5.89535445e-14, -3.18016164e+04, -69.0612879] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: PQC4H7OHS-4 composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.05580624, 0.0663031409, -5.33304532e-05, 2.24236182e-08, -3.81872426e-12, -2.28230293e+04, 30.0396502] - [19.2506324, 0.0195222852, -6.59556833e-06, 1.01548124e-09, -5.8572797e-14, -2.86816224e+04, -66.1047459] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: CY(CCCO)COH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-6.97589766, 0.0798392838, -7.11131714e-05, 3.16611877e-08, -5.61324136e-12, -3.35777839e+04, 61.209334] - [13.4636332, 0.0228745777, -9.93619553e-06, 1.89605197e-09, -1.26466856e-13, -3.96396606e+04, -45.1064489] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: C4H7OH1O1-2 composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-0.992132232, 0.0610442023, -4.56735658e-05, 1.72218666e-08, -2.57793481e-12, -3.88660386e+04, 32.5362317] - [16.8298837, 0.0178156219, -6.0228931e-06, 9.27989148e-10, -5.35623359e-14, -4.47867317e+04, -62.4291187] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: C4H7OH1O2-3 composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1061.0, 5000.0] data: - [-6.45285066, 0.088109496, -9.54773597e-05, 5.45771562e-08, -1.30053791e-11, -3.50803469e+04, 56.9806126] - [11.1336075, 0.0234669206, -7.95359478e-06, 1.02492341e-09, -3.66263811e-14, -3.87221027e+04, -29.0094667] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: C4H7OH2O1-2 composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-0.500079139, 0.0559210642, -3.80809577e-05, 1.28185406e-08, -1.66644772e-12, -3.83959339e+04, 30.3860802] - [15.6708992, 0.0186805313, -6.29482402e-06, 9.67683006e-10, -5.57621212e-14, -4.39642982e+04, -56.4811727] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: C4H7OH2O1-4 composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1434.0, 5000.0] data: - [-6.90682854, 0.0753882795, -6.1401535e-05, 2.51602924e-08, -4.0571583e-12, -4.35547562e+04, 60.7439403] - [14.8636951, 0.0190487399, -6.18537084e-06, 9.27600884e-10, -5.2546953e-14, -5.03597396e+04, -53.8844634] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: NC4KET21OH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1507.0, 5000.0] data: - [5.46677192, 0.0301119974, -2.5954885e-06, -7.61700554e-09, 2.55573161e-12, -4.89909104e+04, 6.33307684] - [15.2252911, 0.0186615017, -6.30658772e-06, 9.72355897e-10, -5.61770184e-14, -5.34759661e+04, -50.0397269] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: C2H5CHOHCO composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-2.44749259, 0.0646308488, -5.10457937e-05, 1.99850773e-08, -3.1221449e-12, -2.66670442e+04, 39.5566556] - [18.2917246, 0.014800741, -5.24974573e-06, 8.35220286e-10, -4.92942253e-14, -3.36703722e+04, -71.2363783] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C2H4COCH2OH composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1462.0, 5000.0] data: - [7.98874348, 0.0141152447, 1.86299924e-05, -1.99223089e-08, 5.12983835e-12, -2.98706372e+04, -1.8719203] - [14.0828195, 0.0176833414, -6.09759192e-06, 9.52794521e-10, -5.55571628e-14, -3.37518398e+04, -40.8944306] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H71-1OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-0.465981165, 0.0556573217, -4.50578305e-05, 1.93726056e-08, -3.38967639e-12, -2.31007894e+04, 27.9744544] - [14.2586569, 0.0171932504, -5.74956414e-06, 8.79089774e-10, -5.04586493e-14, -2.78051048e+04, -49.6581579] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: C4H71-4OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.212276307, 0.0486358034, -3.17241965e-05, 1.04986646e-08, -1.39007078e-12, -2.00365173e+04, 30.4092052] - [13.3437331, 0.0182063693, -6.15150719e-06, 9.47318576e-10, -5.46543216e-14, -2.48479001e+04, -42.7998774] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: C4H72-1OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1367.0, 5000.0] data: - [2.94637661, 0.0345852975, -1.10024787e-05, -1.33281467e-09, 9.54964043e-13, -2.12241816e+04, 15.5037145] - [13.2893235, 0.0193843938, -6.80733358e-06, 1.07559847e-09, -6.31698641e-14, -2.58627911e+04, -43.4782359] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: C4H71-2OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-1.28560619, 0.063575802, -5.85328191e-05, 2.80452715e-08, -5.32187122e-12, -2.515386e+04, 29.3802791] - [15.0658194, 0.016527603, -5.52197706e-06, 8.43591643e-10, -4.83870716e-14, -2.99737946e+04, -55.3405024] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H8O' - name: C4H63,1-2OH composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-1.87421935, 0.0637347064, -5.9670466e-05, 2.83476648e-08, -5.31080139e-12, -8171.7522, 30.9780367] - [16.1270706, 0.0134064683, -4.52868031e-06, 6.98041338e-10, -4.03213039e-14, -1.36027321e+04, -62.7784082] note: '\COMMENT: 9/13/19' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H7O' - name: C4H64,2-1OH composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-0.757727592, 0.0498662425, -3.52717214e-05, 1.24304234e-08, -1.72237947e-12, -1883.78754, 32.4005872] - [14.1572617, 0.015159346, -5.06194661e-06, 7.74219003e-10, -4.44825487e-14, -6994.10675, -47.6128315] note: '\COMMENT: CWZ UPDATES' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H7O' - name: C4H63,1-1OH composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-0.596640682, 0.0531885124, -4.34791765e-05, 1.86514084e-08, -3.23780972e-12, -6155.43596, 27.4734171] - [13.8675222, 0.015479581, -5.17720236e-06, 7.91828077e-10, -4.54656891e-14, -1.07655481e+04, -48.7820652] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H7O' - name: C4H5OH-13 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [-1.60022758, 0.0612386329, -6.18933585e-05, 3.14927455e-08, -6.20396658e-12, -9774.35172, 30.8328186] - [14.0975061, 0.0129826578, -4.36356696e-06, 6.69260196e-10, -3.84920001e-14, -1.41099189e+04, -49.4340793] note: '\COMMENT: 9/24/15' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC3H6CO' - name: SQC4H7OHP-4O2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.62618431, 0.0726812595, -5.64956508e-05, 2.25892409e-08, -3.65246549e-12, -4.08999596e+04, 26.5615323] - [23.5936348, 0.0208588461, -7.13602285e-06, 1.10820581e-09, -6.43133049e-14, -4.78452356e+04, -84.9505816] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: PQC4H7OHS-3O2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [2.90986916, 0.0776596028, -6.68513896e-05, 2.93627835e-08, -5.12008013e-12, -4.31551961e+04, 22.9130715] - [24.6607662, 0.019294777, -6.45433722e-06, 9.87246207e-10, -5.6688963e-14, -4.98467067e+04, -91.0424907] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: SQC4H7OHP-3O2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [2.92763565, 0.0738931629, -5.95503688e-05, 2.45920228e-08, -4.07125393e-12, -4.30436252e+04, 23.4692007] - [24.0084725, 0.0201386711, -6.80801612e-06, 1.04885463e-09, -6.05317937e-14, -4.98223562e+04, -87.9941573] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: PQC4H7OHS-4O2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [2.63081952, 0.075395956, -6.23826512e-05, 2.66789868e-08, -4.58778517e-12, -4.09826634e+04, 26.1342882] - [23.7597176, 0.0204589819, -6.94055252e-06, 1.07167721e-09, -6.1942058e-14, -4.7710891e+04, -85.2742247] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C4H6OH1KET2-3 composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [2.81352623, 0.0643342267, -4.83293841e-05, 1.84070207e-08, -2.85317549e-12, -5.90889364e+04, 22.8741295] - [22.9503837, 0.0172420788, -6.01097058e-06, 9.46132708e-10, -5.54479772e-14, -6.60775499e+04, -85.2610332] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: C4H6OH2KET1-4 composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.67818535, 0.0654110991, -4.79975e-05, 1.7729566e-08, -2.65097793e-12, -5.68976215e+04, 28.8263985] - [22.0278679, 0.018352774, -6.45862629e-06, 1.022129e-09, -6.01023639e-14, -6.40053438e+04, -80.6243531] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: NC4KET24OH-1 composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1672.0, 5000.0] data: - [7.17383002, 0.0372830917, -7.30000099e-06, -5.42423663e-09, 1.94298976e-12, -5.91469605e+04, 3.98040888] - [17.6639507, 0.0238921914, -8.87612081e-06, 1.46065294e-09, -8.83476797e-14, -6.36561283e+04, -56.0405234] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: NC4KET24OH-3 composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.60979522, 0.0611530456, -4.50409252e-05, 1.73313054e-08, -2.75573967e-12, -6.07708447e+04, 24.489203] - [20.2237496, 0.0194540798, -6.73928381e-06, 1.05529414e-09, -6.15931037e-14, -6.68651215e+04, -69.9676945] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: C4H6OHOOH1-4-3 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-1.90016482, 0.0772727339, -6.79667571e-05, 2.98158102e-08, -5.16343458e-12, -3.01649655e+04, 40.6810164] - [21.5163584, 0.0155811846, -5.27569793e-06, 8.1481062e-10, -4.71424652e-14, -3.74825726e+04, -82.410115] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H6OHOOH2-2-1 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.0472576793, 0.0785787048, -7.6800641e-05, 3.7920612e-08, -7.33203833e-12, -3.51140091e+04, 28.0064858] - [21.665646, 0.0159965487, -5.52214578e-06, 8.62740322e-10, -5.02768063e-14, -4.14875437e+04, -83.937754] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: C4H6OHOOH1-3-4 composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [0.944277749, 0.0634330602, -4.99455695e-05, 2.05720571e-08, -3.48143957e-12, -3.17827282e+04, 29.2923796] - [19.3445152, 0.0182185729, -6.3449163e-06, 9.97097673e-10, -5.83420009e-14, -3.79952136e+04, -68.8144861] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: HOCH2COCH2 composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1363.0, 5000.0] data: - [4.9863497, 0.0251766916, -1.10893306e-05, 1.12011467e-09, 2.89491135e-13, -2.40047973e+04, 6.38258616] - [12.7106963, 0.011551396, -3.95951917e-06, 6.16237371e-10, -3.58328248e-14, -2.71538154e+04, -36.7129478] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 447.639 diameter: 5.086 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3COCH2O' - name: HOCH2CHO composition: {C: 2, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1680.0, 5000.0] data: - [4.35084369, 0.0150412895, -5.9508303e-07, -3.75736217e-09, 1.09353598e-12, -3.91654526e+04, 8.09610238] - [7.99598542, 0.0120664034, -4.43693399e-06, 7.25167046e-10, -4.3653546e-14, -4.09020567e+04, -13.3754312] note: '\COMMENT: 9/24/15' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3OCHO' - name: HOCH2CO composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1487.0, 5000.0] data: - [5.12916864, 9.07172819e-03, 6.49228146e-06, -8.56591893e-09, 2.31070825e-12, -2.06151607e+04, 5.73007596] - [9.43496508, 7.6889734e-03, -2.7495928e-06, 4.39772312e-10, -2.60488233e-14, -2.29700136e+04, -20.4618579] note: '\COMMENT: 9/25/15' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3CO2' - name: HOCHCHO composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1680.0, 5000.0] data: - [0.542856274, 0.0295295948, -2.0831549e-05, 6.72777461e-09, -8.06116446e-13, -1.89378452e+04, 23.1681075] - [9.99251726, 7.77560619e-03, -2.94238616e-06, 4.90136333e-10, -2.98979778e-14, -2.20440827e+04, -27.3957153] note: '\COMMENT: 9/25/15' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3CO2' - name: CH3COCHOH composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [2.11183979, 0.0332521318, -1.96834015e-05, 5.4073676e-09, -5.32450556e-13, -2.58545486e+04, 17.7643465] - [12.3884831, 0.0123099892, -4.322638e-06, 6.83043939e-10, -4.01192794e-14, -2.97609476e+04, -38.5682589] note: '\COMMENT: 9/25/15' transport: model: gas geometry: nonlinear well-depth: 447.639 diameter: 5.086 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3COCH2O' - name: PC4H8OH-1 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.772566991, 0.0500429367, -3.20163534e-05, 1.02913291e-08, -1.30709217e-12, -1.384218e+04, 25.89283] - [14.7813217, 0.0189692972, -6.38671427e-06, 9.81341181e-10, -5.65332084e-14, -1.88487062e+04, -49.8892364] note: |- <006_C4_007_NC4H9OH_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: PC4H8OH-2 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.89476538, 0.0487803114, -3.2670298e-05, 1.17119949e-08, -1.77100238e-12, -1.07455371e+04, 20.6226225] - [14.719862, 0.0193691825, -6.59356634e-06, 1.02018538e-09, -5.90410746e-14, -1.53023402e+04, -48.5296396] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: PC4H8OH-3 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.21685429, 0.0471340178, -3.04254756e-05, 1.03165429e-08, -1.45043599e-12, -1.08208508e+04, 18.3497891] - [14.5944628, 0.0192223378, -6.48868808e-06, 9.98309067e-10, -5.75488987e-14, -1.52392636e+04, -48.5127747] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: PC4H8OH-4 composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-0.0695634735, 0.0520263179, -3.44849029e-05, 1.17704221e-08, -1.63047436e-12, -1.06053581e+04, 31.5909567] - [14.1519859, 0.01964397, -6.64537615e-06, 1.0240272e-09, -5.91001981e-14, -1.56141213e+04, -45.0604102] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: TQJC4H8OH composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-0.643419503, 0.0849131517, -8.17210578e-05, 3.90979927e-08, -7.27092842e-12, -3.42375932e+04, 28.4394025] - [22.9681617, 0.0165162786, -5.50247318e-06, 8.39335285e-10, -4.81030625e-14, -4.1005146e+04, -93.4897892] note: |- <006_C4_008_IC4H9OH_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: TQC4H7OHI composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.55843807, 0.0637086077, -4.97169945e-05, 1.99225109e-08, -3.21373436e-12, -2.77526909e+04, 19.5001368] - [20.8281225, 0.0181675094, -6.12943202e-06, 9.43194119e-10, -5.43937008e-14, -3.37386684e+04, -77.482372] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: IQJC4H8OH composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.81448831, 0.074745275, -7.10895172e-05, 3.44973679e-08, -6.54646593e-12, -3.44023586e+04, 17.7380434] - [21.1752212, 0.0175144254, -5.73227292e-06, 8.63386596e-10, -4.90282414e-14, -3.98881576e+04, -81.9187015] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: TQC4H8OI composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [0.0745747835, 0.0746499596, -6.42255048e-05, 2.80908988e-08, -4.87692045e-12, -2.47182737e+04, 29.4511549] - [21.3200701, 0.0180489663, -6.06124072e-06, 9.29740751e-10, -5.34977374e-14, -3.12966663e+04, -82.0046659] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: QC4H7OHP composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-1.27864186, 0.0894492926, -8.78565423e-05, 4.22110919e-08, -7.83450876e-12, -2.58975226e+04, 35.3963909] - [24.3481084, 0.0150316366, -5.01788017e-06, 7.66774357e-10, -4.4009322e-14, -3.3192232e+04, -96.8211106] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: IQC4H8OT composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [3.72211529, 0.0642864861, -5.52809053e-05, 2.5003663e-08, -4.53471908e-12, -2.43110525e+04, 12.1981167] - [20.4823628, 0.0182966721, -6.04413378e-06, 9.16380548e-10, -5.22866551e-14, -2.94287153e+04, -75.3563247] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: IQC4H7OHT composition: {C: 4, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.58900054, 0.0725591129, -7.14080484e-05, 3.55250907e-08, -6.84991795e-12, -2.5724125e+04, 12.3766657] - [21.9945886, 0.0162011186, -5.23758492e-06, 7.81898296e-10, -4.41125515e-14, -3.07383725e+04, -81.6613568] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OH-1O2' - name: IC4H7OH composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.0412424, 0.0414387207, -2.55228632e-05, 8.28133017e-09, -1.10654457e-12, -2.22709637e+04, 18.8699473] - [12.3304221, 0.0183885172, -6.06721733e-06, 9.19054723e-10, -5.24036171e-14, -2.59452023e+04, -36.7418286] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 502.2 diameter: 5.356 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H8OH composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1376.0, 5000.0] data: - [3.29612707, 0.0347649647, -1.02505618e-05, -2.04641931e-09, 1.18879408e-12, -1.45627247e+04, 15.860632] - [12.5605997, 0.0210637488, -7.15019648e-06, 1.10439262e-09, -6.38428695e-14, -1.86203249e+04, -36.788943] note: '\COMMENT: 2/14/95 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CCY(CCOC)OH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-2.84914896, 0.0623736856, -4.70326536e-05, 1.84908286e-08, -2.94976027e-12, -3.74257004e+04, 38.3163588] - [14.3404718, 0.0198311504, -6.6065766e-06, 1.0077957e-09, -5.77614335e-14, -4.30959414e+04, -53.0535015] note: '\COMMENT: L 2/00' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: CCY(CCO)COH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-7.10048774, 0.0953371808, -9.78701612e-05, 4.90005646e-08, -9.41685766e-12, -3.98987202e+04, 56.0924667] - [19.1884885, 0.0156255714, -5.225698e-06, 7.99171074e-10, -4.58832445e-14, -4.71120302e+04, -78.4579023] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: C2CY(COC)OH composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.592324183, 0.0552429007, -4.02419018e-05, 1.57152217e-08, -2.57388393e-12, -3.58241476e+04, 22.3378086] - [15.682997, 0.0192910506, -6.63718495e-06, 1.03441014e-09, -6.01715267e-14, -4.10598236e+04, -58.5686221] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: IC3H6OHCHO composition: {C: 4, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.84080874, 0.0529601347, -3.94261774e-05, 1.5906343e-08, -2.69565279e-12, -5.01437169e+04, 17.5482756] - [16.0254376, 0.0185402212, -6.36973877e-06, 9.91732739e-10, -5.7647264e-14, -5.50198923e+04, -58.3074874] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7OOH' - name: CH2COHCH2O composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [4.12822743, 0.0361492278, -2.83466192e-05, 1.19441836e-08, -2.11109175e-12, -1.44063959e+04, 5.5864202] - [14.5684365, 0.0108981466, -3.8384736e-06, 6.07726872e-10, -3.57429471e-14, -1.80383184e+04, -50.3354517] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 939.76 diameter: 6.34 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2COHCH2OOH composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-0.435112929, 0.063654209, -6.69140843e-05, 3.46184937e-08, -6.81745647e-12, -3.16048176e+04, 30.8627599] - [15.3914723, 0.0120773605, -3.73779252e-06, 5.40389197e-10, -2.97699504e-14, -3.55746086e+04, -48.8426511] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: TQC4H7OHIO2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [3.17336206, 0.07940059, -6.51165712e-05, 2.62035931e-08, -4.1340629e-12, -4.84943162e+04, 17.7867184] - [28.2564819, 0.0166969871, -5.67314614e-06, 8.78350442e-10, -5.09090253e-14, -5.66017464e+04, -115.147927] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: TQC4H7OHTO2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [3.17336206, 0.07940059, -6.51165712e-05, 2.62035931e-08, -4.1340629e-12, -4.84943162e+04, 17.7867184] - [28.2564819, 0.0166969871, -5.67314614e-06, 8.78350442e-10, -5.09090253e-14, -5.66017464e+04, -115.147927] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: TQC4H7OHIQ-I composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [6.09881562, 0.0693745451, -5.12049498e-05, 1.81276221e-08, -2.46329781e-12, -3.91393707e+04, 2.93862639] - [28.8466964, 0.0166289773, -5.74301906e-06, 8.98791324e-10, -5.24794891e-14, -4.69249234e+04, -119.117836] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: TQC4H7OHIQ-P composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.36947511, 0.0796855226, -6.74365765e-05, 2.82233283e-08, -4.6527082e-12, -4.05567534e+04, 19.2726029] - [28.1439191, 0.0163524649, -5.54998081e-06, 8.58603978e-10, -4.97359401e-14, -4.84502814e+04, -111.572783] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: IQC4H7OHTO2 composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [3.83287364, 0.0690926177, -5.15031144e-05, 1.99235553e-08, -3.17456897e-12, -4.34442789e+04, 19.4648622] - [24.1720261, 0.0209397176, -7.29061406e-06, 1.14554056e-09, -6.70217517e-14, -5.04772118e+04, -89.5996685] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: IQC4H8OTQ-I composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [5.902198, 0.0626952142, -4.17351838e-05, 1.35422162e-08, -1.71169663e-12, -3.3962002e+04, 7.89290087] - [25.3249383, 0.020063482, -7.01249558e-06, 1.1047503e-09, -6.47561724e-14, -4.09610593e+04, -97.3592779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: IQC4H7OHTQ-P composition: {C: 4, H: 9, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [3.45242802, 0.0714541224, -5.5461679e-05, 2.22754676e-08, -3.6606745e-12, -3.54133076e+04, 22.3024492] - [24.5769593, 0.0201889393, -7.03584537e-06, 1.10623327e-09, -6.47523225e-14, -4.25783112e+04, -90.5052742] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: CH2CQCOHQ composition: {C: 3, H: 6, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-16.1171759, 0.17886644, -2.16751308e-04, 1.15450289e-07, -2.27163078e-11, -5.21165145e+04, 114.441286] - [38.6574091, 4.83815026e-04, -2.10413843e-07, 3.81490832e-11, -2.46187754e-15, -6.56392184e+04, -161.083579] note: '\COMMENT: 7/ 1/14' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: IC3H5COHQ composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1504.0, 5000.0] data: - [2.64360992, 0.0572485066, -3.95907807e-05, 1.27775635e-08, -1.47241476e-12, -3.80099993e+04, 17.7322273] - [20.7387831, 0.0158360934, -5.27614462e-06, 8.05932218e-10, -4.62682425e-14, -4.41821241e+04, -79.4239893] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12' - name: IC3H5Q composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.32903007, 0.0449170722, -3.51235127e-05, 1.41982181e-08, -2.33335008e-12, -1.21898396e+04, 20.2696565] - [14.3424294, 0.0128053632, -4.40584813e-06, 6.86848148e-10, -3.99675209e-14, -1.65261025e+04, -48.9934539] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: COHQCYC(COC) composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1319.0, 5000.0] data: - [2.40687943, 0.0595180442, -3.16913659e-05, 4.23694824e-09, 8.42033474e-13, -5.19694864e+04, 18.8941416] - [24.4599226, 0.0164187782, -5.74024372e-06, 9.05710407e-10, -5.31829152e-14, -6.01811228e+04, -102.049722] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: QCYC(CCOC)OH composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-2.09099972, 0.0802656739, -6.69756245e-05, 2.79282034e-08, -4.60981823e-12, -5.12529252e+04, 41.189726] - [22.0860197, 0.0183743733, -6.29478769e-06, 9.78787994e-10, -5.68621317e-14, -5.89652037e+04, -86.4964494] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: HOCOCQ(CH3)2 composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [1.56326363, 0.0677165643, -5.14600149e-05, 1.99184629e-08, -3.16007445e-12, -7.30943302e+04, 23.7255421] - [22.8935401, 0.0178627606, -6.3462752e-06, 1.01068546e-09, -5.96885712e-14, -8.0540068e+04, -90.8953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: CHOC(CH3)OHCH2Q composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [2.4093353, 0.0613326038, -4.03874986e-05, 1.22738404e-08, -1.3299748e-12, -5.83049516e+04, 22.9870742] - [22.4480753, 0.0178753902, -6.26904597e-06, 9.90084046e-10, -5.81417382e-14, -6.55093075e+04, -85.6747327] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H6Q2-II' - name: CO(CH2OOH)2 composition: {C: 3, H: 6, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-2.47626577, 0.0893736793, -9.25891121e-05, 4.6316849e-08, -8.93300309e-12, -4.38924057e+04, 48.4479477] - [24.3376341, 0.011407411, -4.08931881e-06, 6.55183244e-10, -3.88570518e-14, -5.16862647e+04, -90.1518175] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: IC4H8OH-IT composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [3.05275715, 0.0393926461, -1.90686417e-05, 3.86408022e-09, -1.48005244e-13, -1.42263749e+04, 16.0840537] - [12.9136746, 0.0206583409, -6.98445966e-06, 1.07562552e-09, -6.20443876e-14, -1.81394866e+04, -38.4972088] note: |- <006_C4_008_IC4H9OH_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: IC4H8OH-TI composition: {C: 4, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.33169342, 0.051301704, -4.02698872e-05, 1.75150405e-08, -3.16001727e-12, -1.48318978e+04, 15.536813] - [14.6323607, 0.0188895981, -6.3056145e-06, 9.6247423e-10, -5.51640163e-14, -1.87976018e+04, -49.3218793] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H9O' - name: CYHEXDN13 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-4.82039387, 0.0670223856, -4.73487895e-05, 1.69645503e-08, -2.45944445e-12, 1.14209741e+04, 45.5310016] - [15.0997866, 0.0212080269, -7.33544206e-06, 1.14760359e-09, -6.69433814e-14, 4449.00608, -61.6788333] note: |- <006_C4_009_C4H6_AROMATIC> \COMMENT: 8/31/16 transport: model: gas geometry: nonlinear well-depth: 459.307 diameter: 5.772 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYHEXDN14 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [-3.02043825, 0.0610388887, -3.8683766e-05, 1.17505763e-08, -1.35178604e-12, 1.12646687e+04, 35.5809099] - [15.7263, 0.0209982638, -7.33474543e-06, 1.15498418e-09, -6.76769598e-14, 4379.84609, -66.4317549] note: '\COMMENT: 8/31/16' transport: model: gas geometry: nonlinear well-depth: 459.307 diameter: 5.772 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H8 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-2.80216545, 0.0745728595, -6.92665672e-05, 3.34618343e-08, -6.42278211e-12, 1.79188255e+04, 36.4469277] - [16.9511085, 0.0186092892, -6.39483993e-06, 9.95781471e-10, -5.78882385e-14, 1.19358759e+04, -66.3328076] note: '\COMMENT: 8/31/16' transport: model: gas geometry: nonlinear well-depth: 438.849 diameter: 5.605 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYHEXEN-4J composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-3.84381292, 0.0599346158, -3.11377445e-05, 5.82015177e-09, 8.64222393e-14, 2.11060274e+04, 45.3885355] - [14.5726981, 0.0241687737, -8.34933859e-06, 1.30512039e-09, -7.60857953e-14, 1.40406544e+04, -55.9995158] note: '\COMMENT: 8/31/16' transport: model: gas geometry: nonlinear well-depth: 477.077 diameter: 5.838 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYPENTN-4MJ composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [10.0, 433.34, 3000.0] data: - [3.94469866, 3.44171538e-03, 1.64472094e-04, -3.01509598e-07, 1.79533574e-10, 2.51701784e+04, 12.4235238] - [-2.41048175, 0.0621591818, -3.89684972e-05, 1.17648713e-08, -1.36838719e-12, 2.57204512e+04, 37.7632099] note: "\\COMMENT: W.GREEN'S" transport: model: gas geometry: nonlinear well-depth: 534.27 diameter: 5.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYPENTN-4M4J composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [10.0, 528.91, 3000.0] data: - [4.00036055, -6.25727801e-04, 1.58764283e-04, -2.60854825e-07, 1.38700145e-10, 2.1064332e+04, 11.8801829] - [-3.37191907, 0.0618953322, -3.77368199e-05, 1.1013891e-08, -1.23709218e-12, 2.17495406e+04, 41.8567684] note: "\\COMMENT: W.GREEN'S" transport: model: gas geometry: nonlinear well-depth: 446.713 diameter: 5.922 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYPENTN-4M3J composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [10.0, 451.07, 3000.0] data: - [3.94632666, 3.28517048e-03, 1.64955619e-04, -2.94963183e-07, 1.70105404e-10, 1.68010595e+04, 11.8895739] - [-3.01888829, 0.0653666245, -4.25401593e-05, 1.32583714e-08, -1.58143371e-12, 1.74262118e+04, 39.9119184] note: "\\COMMENT: W.GREEN'S" transport: model: gas geometry: nonlinear well-depth: 458.249 diameter: 5.671 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CYPENTN-4MTHNE composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [10.0, 592.29, 3000.0] data: - [4.03826412, -4.04316353e-03, 1.73911296e-04, -2.84646912e-07, 1.48353104e-10, 1.49917771e+04, 11.6115412] - [-2.10239098, 0.058136577, -3.60082225e-05, 1.06656333e-08, -1.21248223e-12, 1.53559396e+04, 34.9539705] note: "\\COMMENT: W.GREEN'S" transport: model: gas geometry: nonlinear well-depth: 457.381 diameter: 5.913 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1,3-BUTADIENE' - name: CH2CHCHCHO composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-0.493209912, 0.0526550104, -5.15159642e-05, 2.57409661e-08, -5.03442115e-12, 8263.67547, 26.1133171] - [13.2551859, 0.0119066619, -4.06547591e-06, 6.3031261e-10, -3.65301442e-14, 4288.22305, -44.7690775] note: |- <006_C4_009_C4H6_HTOXID> \COMMENT: transport: model: gas geometry: linear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC4H5O2 composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.612413489, 0.0552512502, -5.12447815e-05, 2.41307414e-08, -4.50077091e-12, 1.74115237e+04, 24.0736828] - [16.4522106, 0.0116956821, -4.08000295e-06, 6.41912007e-10, -3.75906771e-14, 1.25380689e+04, -58.719092] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: C3H3CH2OOH composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [1.64825356, 0.0528806082, -4.39833841e-05, 1.88140805e-08, -3.26453253e-12, 9504.10156, 22.198863] - [17.6337943, 0.0127580284, -4.44136954e-06, 6.98375539e-10, -4.08987084e-14, 4207.46041, -62.7097953] note: '\COMMENT: 12/16' transport: model: gas geometry: nonlinear well-depth: 472.749 diameter: 5.501 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1,3-BUTADIENE' - name: C3H3CH2O composition: {C: 4, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1676.0, 5000.0] data: - [5.53696698, 0.0218274562, -3.15173599e-06, -3.93256542e-09, 1.2873035e-12, 2.61457576e+04, 2.17741565] - [11.4427994, 0.0150893347, -5.59321856e-06, 9.19032913e-10, -5.55290838e-14, 2.35239513e+04, -31.9110047] note: '\COMMENT: 10/12/16' transport: model: gas geometry: nonlinear well-depth: 536.125 diameter: 5.088 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H3CHO composition: {C: 4, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.14170208, 0.0405129134, -3.4944573e-05, 1.5582519e-08, -2.79824627e-12, 5133.66022, 19.762165] - [12.7526772, 0.0100631883, -3.49308972e-06, 5.47746784e-10, -3.20020827e-14, 1415.28612, -41.4481197] note: '\COMMENT: 10/12/16' transport: model: gas geometry: nonlinear well-depth: 536.125 diameter: 5.088 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3CHOHCH2 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [2.30466478, 0.0441216304, -3.23935804e-05, 1.31499701e-08, -2.29928167e-12, 2897.4386, 18.6657957] - [14.4787895, 0.0156397705, -5.47239981e-06, 8.62563884e-10, -5.05719495e-14, -1476.13624, -46.9553537] note: |- <006_C4_009_C4H6_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC3H7CO' - name: C2H3CHOHCH2OO composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [1.85132718, 0.0568751205, -4.37973133e-05, 1.77010151e-08, -2.95624741e-12, -1.51170708e+04, 24.8996326] - [18.3530129, 0.0169514703, -5.91054392e-06, 9.29544125e-10, -5.44175546e-14, -2.07620807e+04, -63.3248942] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C2H3CHOHCH2O composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [2.45139062, 0.0476173501, -3.17417435e-05, 1.07287265e-08, -1.4871266e-12, -1.38958927e+04, 20.1150648] - [16.7237902, 0.0162893097, -5.69978133e-06, 8.98524197e-10, -5.2688631e-14, -1.90975797e+04, -57.3256364] note: '\COMMENT: 9/16' transport: model: gas geometry: nonlinear well-depth: 545.78 diameter: 5.311 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H51,3OH2 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.532202847, 0.034794444, 9.07363332e-06, -4.26890292e-08, 2.1364926e-11, -9761.02764, 24.6259582] - [11.756877, 0.0162957646, -5.8674577e-06, 9.47794368e-10, -5.68012244e-14, -1.33808588e+04, -36.1322949] note: '\COMMENT: ENOL T12/15' transport: model: gas geometry: nonlinear well-depth: 457.513 diameter: 5.165 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3CHOHCHO composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1519.0, 5000.0] data: - [1.9830014, 0.0357502763, -8.6856295e-06, -5.68946121e-09, 2.40246806e-12, -2.8454722e+04, 22.2890748] - [16.2609725, 0.0146912093, -5.27966798e-06, 8.47240068e-10, -5.0300811e-14, -3.45597776e+04, -58.6214663] note: '\COMMENT: 9/16' transport: model: gas geometry: nonlinear well-depth: 442.403 diameter: 5.963 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5OH1-4OOH composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [2.30965628, 0.0566530089, -4.39894466e-05, 1.77261106e-08, -2.93544265e-12, -4326.25775, 23.9530949] - [19.1838037, 0.0159285036, -5.5825187e-06, 8.81016733e-10, -5.17029398e-14, -1.00934916e+04, -66.2734801] note: '\COMMENT: 10/16' transport: model: gas geometry: nonlinear well-depth: 604.71 diameter: 5.198 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5OH1-4OOH-2OO composition: {C: 4, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.3118313, 0.0747918419, -6.60490378e-05, 2.95219734e-08, -5.26743325e-12, -2.84330075e+04, 26.3334617] - [24.7662773, 0.0159483622, -5.61098009e-06, 8.87848597e-10, -5.2201816e-14, -3.55928552e+04, -91.9981196] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 640.265 diameter: 5.489 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H3OHCHO1-2OOH composition: {C: 4, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1671.0, 5000.0] data: - [1.79127621, 0.057278774, -3.75143238e-05, 1.08389158e-08, -1.07752428e-12, -4.16873725e+04, 25.9257566] - [20.1194396, 0.016836888, -6.36172689e-06, 1.05867042e-09, -6.45335884e-14, -4.78792303e+04, -72.768656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 518.392 diameter: 6.263 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5OJ1-2,4OOH composition: {C: 4, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [4.33801022, 0.0685025374, -5.62798005e-05, 2.30600805e-08, -3.77375439e-12, -1.89425384e+04, 15.6651703] - [25.9610037, 0.0150317787, -5.31796267e-06, 8.44637677e-10, -4.97916701e-14, -2.60964572e+04, -99.3170329] note: '\COMMENT: 10/16' transport: model: gas geometry: nonlinear well-depth: 640.265 diameter: 5.489 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CDY(COCC)OH composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-4.28737799, 0.0685313676, -6.01513042e-05, 2.65620353e-08, -4.65128316e-12, -2.01441601e+04, 47.0823318] - [15.9912606, 0.0148926281, -5.14765273e-06, 8.05057203e-10, -4.69530524e-14, -2.64939381e+04, -59.4930361] note: '\COMMENT: 9/16' transport: model: gas geometry: nonlinear well-depth: 458.29 diameter: 5.221 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H2OHCH2Q composition: {C: 4, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [4.69903114, 0.0454113058, -3.24594006e-05, 1.20345879e-08, -1.84997432e-12, -1.28888049e+04, 9.19557638] - [18.1132272, 0.0145656351, -5.07825128e-06, 7.98650178e-10, -4.67560629e-14, -1.76332305e+04, -63.0842082] note: '\COMMENT: 9/16' transport: model: gas geometry: nonlinear well-depth: 543.609 diameter: 5.522 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H4CH2OH-3O composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [2.45139062, 0.0476173501, -3.17417435e-05, 1.07287265e-08, -1.4871266e-12, -1.38958927e+04, 20.1150648] - [16.7237902, 0.0162893097, -5.69978133e-06, 8.98524197e-10, -5.2688631e-14, -1.90975797e+04, -57.3256364] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C2H3COCH2Q composition: {C: 4, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-1.68971987, 0.0727107744, -6.82564997e-05, 3.19924185e-08, -5.91996843e-12, -2.51697616e+04, 39.9766836] - [20.3130199, 0.0130620215, -4.64429563e-06, 7.40055113e-10, -4.37242482e-14, -3.20078211e+04, -75.3059526] note: '\COMMENT: 7/16' transport: model: gas geometry: nonlinear well-depth: 477.796 diameter: 5.386 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3COCH2OH composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [3.52503727, 0.0370498105, -2.04866837e-05, 5.380951e-09, -5.47927324e-13, -3.5189419e+04, 14.1521904] - [14.5010066, 0.0157293771, -5.52878496e-06, 8.74135857e-10, -5.13615582e-14, -3.95492218e+04, -46.5251707] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H6O' - name: C3H4CH2OH-1OOH composition: {C: 4, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [2.62447134, 0.0566513196, -3.8585251e-05, 1.3113983e-08, -1.80853978e-12, -2.95875423e+04, 22.4313053] - [20.5562405, 0.0173434658, -6.08615888e-06, 9.61896332e-10, -5.6523876e-14, -3.61100647e+04, -74.8563094] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4KET12 C4H7O1-3OOH-4' - name: C3H4CH2OH-1O composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1502.0, 5000.0] data: - [6.65239296, 0.0239519793, 8.12599943e-06, -1.51386006e-08, 4.29644312e-12, -1.29560218e+04, 1.89176185] - [17.1974002, 0.0164461405, -5.88477087e-06, 9.41603116e-10, -5.57896598e-14, -1.83089012e+04, -60.7872595] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: CHOC3H4OH composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [2.11996229, 0.0443238416, -2.97127304e-05, 1.00484103e-08, -1.39027193e-12, -3.39592163e+04, 19.9769992] - [15.6483679, 0.0146897907, -5.15632446e-06, 8.14600326e-10, -4.78399746e-14, -3.88944658e+04, -53.4469355] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H6O' - name: C4H61OOH3-4 composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.43287751, 0.0462177464, -3.19450614e-05, 1.13685403e-08, -1.64030241e-12, 1.18141102e+04, 21.8342767] - [15.2926167, 0.0162867095, -5.52194822e-06, 8.52227191e-10, -4.92392659e-14, 7362.99218, -47.2249359] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C4H61-OOH3-OO4 composition: {C: 4, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.96908603, 0.0552680431, -3.85071732e-05, 1.35964918e-08, -1.93740519e-12, -6026.96693, 23.6558653] - [19.2129866, 0.0180533797, -6.22644844e-06, 9.72185617e-10, -5.66311792e-14, -1.1722834e+04, -63.8124953] note: '\COMMENT: DONG 1024, C4H61OOH3-4O2 19' transport: model: gas geometry: nonlinear well-depth: 564.658 diameter: 5.468 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H61-2OOH34 composition: {C: 4, H: 7, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.807371622, 0.0742390637, -6.59005046e-05, 2.89287584e-08, -5.01113774e-12, 5562.75422, 30.4532122] - [24.0461895, 0.0135992427, -4.71882979e-06, 7.40795046e-10, -4.33461797e-14, -1777.29681, -91.9448524] note: '\COMMENT: 16' transport: model: gas geometry: nonlinear well-depth: 556.604 diameter: 5.647 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H61-OOH34-OO2 composition: {C: 4, H: 7, O: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.732401155, 0.0927972124, -8.86481619e-05, 4.11651984e-08, -7.44082707e-12, -1.85343774e+04, 33.1749869] - [29.6189216, 0.0136224652, -4.74693365e-06, 7.47380161e-10, -4.38219621e-14, -2.72652141e+04, -117.599351] note: '\COMMENT: 16' transport: model: gas geometry: nonlinear well-depth: 646.667 diameter: 5.567 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H412-OOH34 composition: {C: 4, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.25296705, 0.0703405671, -6.59546939e-05, 3.07772261e-08, -5.66772762e-12, -3837.24444, 22.2442095] - [23.7714316, 0.012269198, -4.37585634e-06, 6.98707223e-10, -4.13399756e-14, -1.05419085e+04, -90.5795816] note: '\COMMENT: 16' transport: model: gas geometry: nonlinear well-depth: 471.589 diameter: 5.435 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H3CHO-OOH23 composition: {C: 4, H: 6, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.21286535, 0.0732715332, -5.85847446e-05, 2.18420551e-08, -3.0939879e-12, -3.32531372e+04, 30.2888053] - [27.0408781, 0.0119361788, -4.33840618e-06, 7.01448748e-10, -4.18636928e-14, -4.19006207e+04, -107.701779] note: '\COMMENT: 16' transport: model: gas geometry: nonlinear well-depth: 513.728 diameter: 6.142 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H4O-OOH24 composition: {C: 4, H: 6, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.959575596, 0.0765313711, -6.90784876e-05, 3.08837168e-08, -5.46998241e-12, -3.08308409e+04, 33.7582] - [25.2105579, 0.0133311572, -4.78042241e-06, 7.66051638e-10, -4.54376448e-14, -3.85672545e+04, -94.1153859] note: '\COMMENT: 16' transport: model: gas geometry: nonlinear well-depth: 560.953 diameter: 5.486 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H512-OO4 composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.52191421, 0.0471698948, -4.03200254e-05, 1.80912888e-08, -3.27484097e-12, 2.50993362e+04, 22.547461] - [14.2836297, 0.0130646729, -4.4462031e-06, 6.87917196e-10, -3.98144345e-14, 2.10779108e+04, -44.4989804] note: '\COMMENT: 03/16 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: C4H513-OO2 composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [-0.753229326, 0.0571867156, -5.24258034e-05, 2.41573152e-08, -4.38383698e-12, 1.82311643e+04, 29.6637047] - [15.6904837, 0.0119260796, -4.06874172e-06, 6.3081623e-10, -3.65702642e-14, 1.32535118e+04, -56.1395385] note: '\COMMENT: 03/16 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: CYCCCOO-3J composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-2.4755674, 0.0602141116, -5.37658895e-05, 2.43859766e-08, -4.3884564e-12, 1.43437053e+04, 36.4073667] - [14.751117, 0.0136105988, -4.65772901e-06, 7.23551244e-10, -4.20014564e-14, 9030.32818, -53.7988385] note: '\COMMENT: 03/16 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: CH2CYCOO-CH2 composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.258755552, 0.0557836767, -5.23131171e-05, 2.49455274e-08, -4.69840113e-12, 2.27704741e+04, 24.1236108] - [15.8989765, 0.0120316212, -4.16546349e-06, 6.52021319e-10, -3.804665e-14, 1.80307061e+04, -57.3648764] note: '\COMMENT: 03/16 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: C2H3COOCH2 composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [2.00791111, 0.0451755954, -3.38733412e-05, 1.27342296e-08, -1.94378047e-12, -1.60205295e+04, 17.725574] - [16.5803208, 0.0115439736, -4.11631882e-06, 6.57144442e-10, -3.88749935e-14, -2.11309534e+04, -60.7009305] note: '\COMMENT: 03/16 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: CYCOOC-CH2 composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.266210588, 0.0557788088, -5.16416215e-05, 2.44394027e-08, -4.56852993e-12, 2.74516568e+04, 26.6023034] - [14.9632112, 0.0128724587, -4.37191522e-06, 6.75553099e-10, -3.90654123e-14, 2.28933543e+04, -52.5926129] note: '\COMMENT: 03/16 THERM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H5O' - name: C4H6O25 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 5000.0] data: - [2.67053463, 4.9258642e-03, 8.86967406e-05, -1.26219194e-07, 5.23991321e-11, -1.46572472e+04, 14.5722395] - [8.60658242, 0.0208310051, -8.42229481e-06, 1.5671764e-09, -1.09391202e-13, -1.76177415e+04, -23.246475] note: '\COMMENT: T 3/97' transport: model: gas geometry: linear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3CHOCH2 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1431.0, 5000.0] data: - [-3.59388437, 0.057906345, -4.97163294e-05, 2.15818682e-08, -3.69199072e-12, 858.852628, 42.8475443] - [12.676279, 0.0140819509, -4.63473868e-06, 7.01090838e-10, -3.99438277e-14, -4080.65264, -42.2515995] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H4O composition: {C: 4, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.847469463, 0.0131773796, 5.99735901e-05, -9.71562904e-08, 4.22733796e-11, -5367.85445, 21.4945172] - [9.38935003, 0.0140291241, -5.0775511e-06, 8.24137332e-10, -4.95319963e-14, -8682.41814, -27.916292] note: '\COMMENT: T03/97' transport: model: gas geometry: linear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H6O23 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 5000.0] data: - [2.67053463, 4.9258642e-03, 8.86967406e-05, -1.26219194e-07, 5.23991321e-11, -1.02787872e+04, 14.5722395] - [8.60658242, 0.0208310051, -8.42229481e-06, 1.5671764e-09, -1.09391202e-13, -1.32392815e+04, -23.246475] note: '\COMMENT: T 3/97' transport: model: gas geometry: linear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H6 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [100.0, 946.05, 5000.0] data: - [2.80596528, 0.010258789, 6.17247659e-05, -9.01625466e-08, 3.5910923e-11, 1.16584984e+04, 12.0622423] - [12.4694623, 0.0100552338, -2.41197746e-06, 4.57055549e-10, -3.93142404e-14, 8010.74087, -43.6379787] note: |- <006_C4_009_C4H6_PYROSPEC> \COMMENT: 8/8/12 GMG transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5-I composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [-0.420623364, 0.0438861302, -4.32708486e-05, 2.43849315e-08, -5.85727339e-12, 3.69066616e+04, 26.0889512] - [5.25595308, 0.0219965949, -1.09137173e-05, 2.63404317e-09, -2.50557472e-13, 3.57055213e+04, -1.5638629] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5-N composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1000.0, 3000.0] data: - [-3.18360247, 0.0581813715, -6.38641527e-05, 3.57450182e-08, -7.89217819e-12, 4.23740398e+04, 37.7564497] - [7.29521441, 0.0191513156, -9.57154022e-06, 2.33661465e-09, -2.25148097e-13, 4.01314083e+04, -13.5255263] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H5-2 composition: {C: 4, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [2.31011292, 0.0283747046, -1.63836755e-05, 4.46251967e-09, -4.30510879e-13, 3.55842945e+04, 14.9105965] - [10.3230828, 0.0117625574, -4.00004665e-06, 6.18727929e-10, -3.5808353e-14, 3.25861413e+04, -28.8794317] note: '\COMMENT: H6W/94' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H4 composition: {C: 4, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-1.9152479, 0.052750878, -7.1655944e-05, 5.5072423e-08, -1.7286228e-11, 3.2978504e+04, 31.419983] - [6.6507092, 0.016129434, -7.1938875e-06, 1.4981787e-09, -1.186411e-13, 3.1195992e+04, -9.7952118] note: '\COMMENT: H6W/94' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H3-I composition: {C: 4, H: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [2.0830412, 0.040834274, -6.2159685e-05, 5.1679358e-08, -1.7029184e-11, 5.8005129e+04, 13.617462] - [9.0978165, 9.2207119e-03, -3.3878441e-06, 4.9160498e-10, -1.452978e-14, 5.6600574e+04, -19.802597] note: '\COMMENT: AB1/93' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H3-N composition: {C: 4, H: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-0.31684113, 0.0469121, -6.809381e-05, 5.3179921e-08, -1.6523005e-11, 6.2476199e+04, 24.622559] - [5.4328279, 0.016860981, -9.4313109e-06, 2.5703895e-09, -2.7456309e-13, 6.160068e+04, -1.5673981] note: '\COMMENT: H6W/94' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H2 composition: {C: 4, H: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [1.0543978, 0.04162696, -6.5871784e-05, 5.3257075e-08, -1.6683162e-11, 5.4185211e+04, 14.866591] - [9.1576328, 5.5430518e-03, -1.3591604e-06, 1.8780075e-11, 2.3189536e-14, 5.2588039e+04, -23.71146] note: '\COMMENT: D11/99' transport: model: gas geometry: linear well-depth: 357.0 diameter: 4.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CHCHCHCCH composition: {C: 6, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-1.63758241, 0.0658049292, -6.19478129e-05, 2.95388753e-08, -5.56039075e-12, 3.91068149e+04, 31.3986448] - [17.1155812, 0.0135873582, -4.71347534e-06, 7.38927269e-10, -4.31678854e-14, 3.34001333e+04, -66.3949871] note: '\COMMENT: 03/16' transport: model: gas geometry: nonlinear well-depth: 468.5 diameter: 5.23 polarizability: 10.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H6' - name: C4H612 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.899818731, 0.0346981453, -2.2115108e-05, 7.49527919e-09, -1.07488909e-12, 1.77465204e+04, 20.5248012] - [9.98419461, 0.0145179551, -4.93059841e-06, 7.61740334e-10, -4.40397397e-14, 1.44449295e+04, -28.7041308] note: |- <006_C4_010_C4H612C4H6-2_PYROSPEC> \COMMENT: 11/ 6/18 THERM transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H6-2 composition: {C: 4, H: 6} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 2000.0] data: - [2.65653419, 0.0230439838, 1.57227991e-07, -1.06198653e-08, 4.35705454e-12, 1.57237129e+04, 12.0347588] - [3.2849331, 0.0256208578, -1.13437876e-05, 2.13794807e-09, -1.05016221e-13, 1.53435097e+04, 7.73047992] note: '\COMMENT: CWZ ADDED FROM YL CALCULATION' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: H2C4O composition: {C: 4, H: 2, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 4000.0] data: - [4.810971, 0.01313999, 9.865073e-07, -6.12072e-09, 1.640003e-12, 2.545803e+04, 2.113424] - [10.26888, 4.896164e-03, -4.885081e-07, -2.708566e-10, 5.107013e-14, 2.346903e+04, -28.15985] note: '\COMMENT: 120189' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6CHO-1O2 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.0144726948, 0.0627634306, -5.12890992e-05, 2.16695721e-08, -3.70789338e-12, -2.06017447e+04, 33.4348635] - [17.6307908, 0.0177434874, -6.47118922e-06, 1.0991564e-09, -6.85650955e-14, -2.63378408e+04, -59.9652189] note: |- <006_C4_011_NC3H7CHO_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H6CHO-2O2 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1366.0, 5000.0] data: - [4.58791021, 0.0442780161, -2.26581832e-05, 4.18091082e-09, 5.80557748e-14, -2.14781823e+04, 11.0346186] - [18.3104922, 0.0179423683, -6.10216813e-06, 9.44908514e-10, -5.4756893e-14, -2.6795087e+04, -64.6618054] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H6CHO-3O2 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1360.0, 5000.0] data: - [5.36686428, 0.0404034632, -1.70314395e-05, 9.61066124e-10, 7.06963225e-13, -2.0036828e+04, 8.16284576] - [18.0567176, 0.018342386, -6.27956292e-06, 9.76597608e-10, -5.67606901e-14, -2.52108602e+04, -62.6976062] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H6COQ1 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.485903573, 0.0653580465, -5.61950815e-05, 2.44886578e-08, -4.27885474e-12, -1.97512116e+04, 30.8954041] - [18.0065611, 0.0184806776, -7.50685255e-06, 1.37789888e-09, -8.99606699e-14, -2.51840204e+04, -60.9987511] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H5CHOQ1-3 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-0.569435201, 0.0687595815, -5.97787242e-05, 2.62378664e-08, -4.60504145e-12, -1.41441927e+04, 36.7582812] - [18.1602515, 0.018520837, -7.47583958e-06, 1.36028689e-09, -8.81875145e-14, -1.99376163e+04, -61.4297152] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H6COQ2 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [3.90868701, 0.0528969908, -4.13170637e-05, 1.69715716e-08, -2.85171551e-12, -2.04357784e+04, 13.947676] - [18.4872309, 0.0164895776, -5.8206786e-06, 9.69447452e-10, -5.98644677e-14, -2.52684576e+04, -63.5233858] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H5CHOQ2-1 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-2.062335, 0.0826258717, -8.27361297e-05, 4.07843322e-08, -7.73505567e-12, -2.19053153e+04, 38.3843573] - [20.4137456, 0.0148247948, -4.73762615e-06, 7.02188194e-10, -3.94326053e-14, -2.80523711e+04, -76.68364] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H6COQ3 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [4.21432553, 0.0511167086, -3.90769436e-05, 1.58352754e-08, -2.63755528e-12, -1.89203806e+04, 13.2762008] - [18.2030915, 0.0165449087, -5.72142585e-06, 9.36828903e-10, -5.72202312e-14, -2.3600548e+04, -61.2005415] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H5CHOQ3-1 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.00398785, 0.0670838885, -5.83884632e-05, 2.56535997e-08, -4.50346275e-12, -2.06798496e+04, 24.7436251] - [19.8513657, 0.0169888286, -6.62994762e-06, 1.17132611e-09, -7.43914327e-14, -2.65661678e+04, -74.2418989] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: C3H5CHOQ3-2 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [3.4420959, 0.053304585, -4.11043996e-05, 1.67410798e-08, -2.79731327e-12, -1.39246845e+04, 18.5203577] - [18.1711113, 0.0168107624, -5.80997801e-06, 9.44917186e-10, -5.7314576e-14, -1.88406465e+04, -59.860445] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6O2CHO' - name: CH3CYC2H2OCHO composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1377.0, 5000.0] data: - [-1.32566232, 0.0544608754, -3.9483911e-05, 1.49077818e-08, -2.3623832e-12, -2.60783037e+04, 33.1397493] - [15.3985115, 0.0164633481, -5.83447618e-06, 9.27587317e-10, -5.47143564e-14, -3.20884336e+04, -57.2230801] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 458.29 diameter: 5.221 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CDY(COCC)OH' - name: CYC3H5OCHO composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1366.0, 5000.0] data: - [-1.54724315, 0.048868661, -2.7131501e-05, 6.0877727e-09, -2.86301384e-13, -2.51870149e+04, 35.5943415] - [14.830191, 0.0171016226, -6.09155616e-06, 9.71758214e-10, -5.745614e-14, -3.1561311e+04, -54.7333707] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 458.29 diameter: 5.221 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CDY(COCC)OH' - name: CYC2H3OCH2CHO composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1355.0, 5000.0] data: - [3.91622553, 0.0317365235, -7.55431845e-06, -3.76467617e-09, 1.55700316e-12, -2.54388359e+04, 9.54684554] - [14.6295067, 0.0171732309, -6.09223047e-06, 9.69187039e-10, -5.71925922e-14, -3.0313335e+04, -51.8868414] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 458.29 diameter: 5.221 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CDY(COCC)OH' - name: C3H5CHOQ1-3O2 composition: {C: 4, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.76918822, 0.0711743442, -6.05223799e-05, 2.62052842e-08, -4.55767005e-12, -3.16469629e+04, 24.0700714] - [22.4597806, 0.0193911661, -7.5315079e-06, 1.33619711e-09, -8.53707291e-14, -3.78616232e+04, -79.5559455] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 640.265 diameter: 5.489 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H5OH1-4OOH-2OO' - name: C3H5CHOQ2-1O2 composition: {C: 4, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.07827336, 0.0745280662, -6.48274638e-05, 2.84617776e-08, -4.99644665e-12, -3.31012889e+04, 26.5499029] - [22.3377547, 0.0201125396, -8.1231802e-06, 1.4759107e-09, -9.54655898e-14, -3.93573798e+04, -79.626687] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 640.265 diameter: 5.489 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H5OH1-4OOH-2OO' - name: C3H5CHOQ3-1O2 composition: {C: 4, H: 7, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.76918822, 0.0711743442, -6.05223799e-05, 2.62052842e-08, -4.55767005e-12, -3.16469629e+04, 24.0700714] - [22.4597806, 0.0193911661, -7.5315079e-06, 1.33619711e-09, -8.53707291e-14, -3.78616232e+04, -79.5559455] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 640.265 diameter: 5.489 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H5OH1-4OOH-2OO' - name: C2H4COCHOQ3 composition: {C: 4, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [3.45435154, 0.0592269849, -4.92948329e-05, 2.10617317e-08, -3.62998316e-12, -4.81786881e+04, 16.212077] - [20.2495658, 0.0159813646, -5.87949055e-06, 9.97435683e-10, -6.18971778e-14, -5.3590116e+04, -72.5341009] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 518.392 diameter: 6.263 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H3OHCHO1-2OOH' - name: CH3COCHCHOQ1 composition: {C: 4, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.13399307, 0.0642706934, -5.45392727e-05, 2.35879096e-08, -4.09845849e-12, -5.26015455e+04, 28.4625618] - [19.1934719, 0.0170720269, -6.49868544e-06, 1.13389646e-09, -7.16819649e-14, -5.83378191e+04, -66.6954418] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 518.392 diameter: 6.263 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H3OHCHO1-2OOH' - name: CHOCH2CHCHOQ1 composition: {C: 4, H: 6, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.665448639, 0.0671660189, -5.8532523e-05, 2.57314456e-08, -4.52032233e-12, -4.89256755e+04, 31.8273749] - [19.1074231, 0.0177382588, -7.10869592e-06, 1.28374628e-09, -8.27299115e-14, -5.46346229e+04, -64.8673463] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 518.392 diameter: 6.263 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3H3OHCHO1-2OOH' - name: NC3H7CHO composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1679.0, 5000.0] data: - [1.24208539, 0.0421277518, -2.13832135e-05, 4.22614614e-09, -1.03710908e-13, -2.71049353e+04, 22.1567167] - [11.9789345, 0.0204894148, -7.24831619e-06, 1.15561709e-09, -6.84119824e-14, -3.0927213e+04, -36.3929716] note: |- <006_C4_011_NC3H7CHO_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7CO composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2009.0, 5000.0] data: - [2.55036037, 0.0366123221, -1.8336315e-05, 3.78113452e-09, -1.51825816e-13, -8030.77767, 17.6299131] - [11.2985564, 0.0188433093, -6.47020269e-06, 1.01213996e-09, -5.91651286e-14, -1.11491841e+04, -30.0451398] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6CHO-1 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-3.09238749, 0.0644148836, -5.66744754e-05, 2.52871713e-08, -4.45177226e-12, -9444.91839, 40.1747352] - [14.858204, 0.0153363226, -5.09482447e-06, 7.75576138e-10, -4.43833534e-14, -1.48568935e+04, -53.5144849] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6CHO-2 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1670.0, 5000.0] data: - [2.1719477, 0.0346012587, -1.28784825e-05, 2.46075165e-11, 6.5457597e-13, -3189.32228, 20.8388838] - [10.7994524, 0.0199666357, -7.02264763e-06, 1.11646813e-09, -6.59999601e-14, -6532.28862, -27.2019911] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C3H6CHO-3 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1680.0, 5000.0] data: - [2.50394898, 0.0352020899, -1.49538799e-05, 1.51842245e-09, 3.2624093e-13, -2564.69857, 18.9082252] - [11.1057761, 0.0194829033, -6.80219665e-06, 1.07611215e-09, -6.33985135e-14, -5793.19962, -28.594036] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHOOCOCH3 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [4.30171569, 0.0462273591, -3.12564494e-05, 1.08627824e-08, -1.51478379e-12, -2.63732146e+04, 11.9724375] - [16.8056216, 0.0170791389, -5.6943945e-06, 8.68878944e-10, -4.98008338e-14, -3.06718613e+04, -55.117896] note: |- <006_C4_012_C2H5COCH3_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 546.562 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CHOOHCOCH3 composition: {C: 4, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [4.45962223, 0.0467200276, -3.15878907e-05, 1.06245787e-08, -1.38857032e-12, -1.84720686e+04, 12.9655977] - [17.8031394, 0.0160286227, -5.38152372e-06, 8.2524231e-10, -4.74718968e-14, -2.30767899e+04, -58.7370258] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 546.562 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5COCH3 composition: {C: 4, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1454.0, 5000.0] data: - [2.57048052, 0.0351446793, -1.23849584e-05, -1.21280927e-09, 1.16163555e-12, -3.10194049e+04, 16.1395232] - [12.8183044, 0.0179874386, -5.94194784e-06, 9.01636365e-10, -5.14993729e-14, -3.51711964e+04, -41.1609193] note: |- <006_C4_012_C2H5COCH3_PYROSPEC> \COMMENT: 8/12/15 transport: model: gas geometry: nonlinear well-depth: 454.0 diameter: 5.413 dipole: 3.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5COCH2 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.96643032, 0.0410271409, -2.56193885e-05, 7.86244495e-09, -9.26825962e-13, -8801.49212, 18.4803948] - [13.597948, 0.0157187785, -5.3520082e-06, 8.28428039e-10, -4.79645862e-14, -1.30111973e+04, -44.6215708] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 454.0 diameter: 5.413 dipole: 3.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CH2COCH3 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.36191763, 0.0350400641, -1.70487065e-05, 3.0907021e-09, 2.80364847e-14, -6027.54073, 19.5184512] - [11.7915603, 0.0170296457, -5.75444256e-06, 8.86035114e-10, -5.11070778e-14, -9706.83178, -32.5532787] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 440.584 diameter: 5.04 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHCOCH3 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1438.0, 5000.0] data: - [3.31082456, 0.0283712402, -5.64603859e-06, -4.62626296e-09, 1.82954207e-12, -1.14602301e+04, 16.2217415] - [11.9651378, 0.0163142163, -5.3987952e-06, 8.20454677e-10, -4.69197541e-14, -1.51990676e+04, -33.0142593] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 440.584 diameter: 5.04 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H3COCH3 composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.6559107, 0.0419405303, -3.00269693e-05, 1.16578089e-08, -1.92100897e-12, -1.72216627e+04, 23.8412293] - [11.9989844, 0.0152616304, -5.26018882e-06, 8.20774274e-10, -4.77834528e-14, -2.1217062e+04, -37.1383523] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 454.0 diameter: 5.413 dipole: 3.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5CHCO composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2038.0, 5000.0] data: - [3.07559957, 0.0389367803, -2.25485467e-05, 5.41518777e-09, -3.55064763e-13, -1.44468481e+04, 8.99415847] - [14.8716368, 0.0144579209, -5.41685036e-06, 8.9642468e-10, -5.44332329e-14, -1.86152167e+04, -55.1247834] note: |- <006_C4_013_C2H5CHCO_PYROSPEC> \COMMENT: 9/12/19 THERM transport: model: gas geometry: nonlinear well-depth: 436.95 diameter: 5.016 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H5CH3-1 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-4.85526203, 0.0701843167, -5.64257356e-05, 2.45599738e-08, -4.55996125e-12, 1.09594237e+04, 47.2361312] - [15.0340047, 0.0204185116, -6.97043123e-06, 1.08100581e-09, -6.26770876e-14, 4361.52703, -58.4840756] note: |- <007_C5_001_NC5H12_LTOXID> \COMMENT: 8/10/17 LIT transport: model: gas geometry: nonlinear well-depth: 383.046 diameter: 5.397 polarizability: 10.74 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H5CH3-2 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-5.1067818, 0.0716988475, -5.92912396e-05, 2.68400844e-08, -5.18704752e-12, 1.08372235e+04, 48.2757623] - [14.9358231, 0.0207204882, -7.12075715e-06, 1.10910625e-09, -6.44955257e-14, 4219.73626, -58.0592282] note: '\COMMENT: 8/10/17 LIT' transport: model: gas geometry: nonlinear well-depth: 383.046 diameter: 5.397 polarizability: 10.74 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H5CH2-1 composition: {C: 6, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-5.51494836, 0.0762865173, -7.08169924e-05, 3.48372736e-08, -7.04893103e-12, 2.56380901e+04, 48.9742458] - [16.00095, 0.0174775366, -6.04888686e-06, 9.46697639e-10, -5.52383113e-14, 1.89331639e+04, -63.7501499] note: '\COMMENT: 8/10/17 LIT' transport: model: gas geometry: nonlinear well-depth: 380.6 diameter: 5.377 polarizability: 10.57 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H5CH2-2 composition: {C: 6, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-5.23109521, 0.0755274387, -6.9756157e-05, 3.41064092e-08, -6.86051432e-12, 2.85484814e+04, 47.5422184] - [16.1072691, 0.0173692888, -6.0074232e-06, 9.39783915e-10, -5.48175033e-14, 2.18936092e+04, -64.2898814] note: '\COMMENT: 8/10/17 LIT' transport: model: gas geometry: nonlinear well-depth: 380.6 diameter: 5.377 polarizability: 10.57 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: CYC6H7 composition: {C: 6, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-6.31362107, 0.0716680944, -5.92387132e-05, 2.61855709e-08, -4.89962261e-12, 2.42993483e+04, 53.9513361] - [14.580753, 0.0190472668, -6.57818915e-06, 1.02815839e-09, -5.99380191e-14, 1.74041915e+04, -56.9878049] note: '\COMMENT: 1/19/95 THERM' transport: model: gas geometry: nonlinear well-depth: 380.6 diameter: 5.377 polarizability: 10.57 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H7-2 composition: {C: 6, H: 7} thermo: model: NASA7 temperature-ranges: [100.0, 956.84, 5000.0] data: - [1.67675678, 0.0391983322, 9.13815308e-06, -4.16267941e-08, 1.94040212e-11, 3.81641868e+04, 20.557265] - [13.1801461, 0.0202036659, -6.69495806e-06, 1.18324786e-09, -8.42554547e-14, 3.4630951e+04, -41.3920845] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 380.6 diameter: 5.377 polarizability: 10.57 rotational-relaxation: 1.0 note: IC6D134-1AR - name: CVOCVCCOOH composition: {C: 4, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [100.0, 757.9, 5000.0] data: - [1.50726888, 0.0614898804, -6.59365917e-05, 4.4562309e-08, -1.36633296e-11, -2.38497525e+04, 23.7326356] - [5.9193646, 0.0382041214, -1.98507907e-05, 4.02439825e-09, -2.91622556e-13, -2.4518542e+04, 3.66984751] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 477.796 diameter: 5.386 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:C2H3COCH2Q' - name: OVCCVCCOJ composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 765.75, 5000.0] data: - [2.20106637, 0.0464023708, -6.58774741e-05, 7.02098452e-08, -3.04906618e-11, -5329.53695, 21.3078683] - [0.766668974, 0.038459816, -2.00832121e-05, 4.01738329e-09, -2.86185606e-13, -4657.31865, 30.8000582] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 394.846 diameter: 7.972 polarizability: 8.35 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H61KET43O' - name: OVCCVCCJVO composition: {H: 3, O: 2, C: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.48861249, 0.0469160041, -4.70057301e-05, 2.3305269e-08, -4.49655195e-12, -1.13474729e+04, 18.763437] - [15.0223935, 7.87097174e-03, -2.77323288e-06, 4.39238238e-10, -2.58421938e-14, -1.53370088e+04, -51.342034] note: '\COMMENT: -THERM' transport: model: gas geometry: nonlinear well-depth: 390.084 diameter: 5.455 polarizability: 8.01 rotational-relaxation: 1.0 note: ESTIMATED - name: C5H4CH3 composition: {C: 6, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-4.31656809, 0.0699979235, -6.23527495e-05, 2.98472987e-08, -5.93527478e-12, 2.54948558e+04, 45.0458112] - [15.0272937, 0.0180083785, -6.16578517e-06, 9.57991706e-10, -5.56127818e-14, 1.93917038e+04, -56.5861279] note: '\COMMENT: 8/10/17 LIT' transport: model: gas geometry: nonlinear well-depth: 380.6 diameter: 5.377 polarizability: 10.57 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H5CH2 composition: {C: 6, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-4.91289852, 0.073236214, -6.75470764e-05, 3.31296896e-08, -6.66457544e-12, 3.75966523e+04, 48.0335683] - [15.1289858, 0.017806553, -6.07089735e-06, 9.40569603e-10, -5.44933404e-14, 3.14331794e+04, -56.7055395] note: '\COMMENT: 8/10/17 LIT' transport: model: gas geometry: nonlinear well-depth: 380.6 diameter: 5.377 polarizability: 10.57 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: OVCCVCCVO composition: {C: 4, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1368.49, 5000.0] data: - [3.5134375, 0.0332704409, -1.99351737e-05, 5.15157693e-09, -3.61352551e-13, -2.47031369e+04, 11.8857358] - [9.92345848, 0.0182154102, -7.87166481e-06, 1.53077642e-09, -1.10407285e-13, -2.67497425e+04, -22.2242242] note: '\COMMENT: 201907' transport: model: gas geometry: nonlinear well-depth: 392.472 diameter: 5.475 polarizability: 8.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H11O2H-1 composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.7569667, 0.0713994143, -4.75006334e-05, 1.62337006e-08, -2.2683439e-12, -3.00009521e+04, 28.5558826] - [20.8826791, 0.026158738, -8.96860003e-06, 1.39463023e-09, -8.1003326e-14, -3.71864314e+04, -80.1917306] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O2H-2 composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.06841342, 0.0736472213, -5.31234084e-05, 2.02380955e-08, -3.18671855e-12, -3.21746715e+04, 25.1901593] - [21.1347974, 0.0256494323, -8.7265024e-06, 1.34983451e-09, -7.81086942e-14, -3.904163e+04, -82.1964012] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O2H-3 composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.06841342, 0.0736472213, -5.31234084e-05, 2.02380955e-08, -3.18671855e-12, -3.21746715e+04, 23.8111961] - [21.1347974, 0.0256494323, -8.7265024e-06, 1.34983451e-09, -7.81086942e-14, -3.904163e+04, -83.5753644] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O2-1 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [1.47849612, 0.0656222617, -4.24002295e-05, 1.39455731e-08, -1.86035665e-12, -1.33065245e+04, 25.7184992] - [19.9508904, 0.0248182054, -8.50415197e-06, 1.32191009e-09, -7.67596518e-14, -1.99782879e+04, -74.3587406] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O2-2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.95945265, 0.067301265, -4.74261817e-05, 1.76453313e-08, -2.71599328e-12, -1.55102022e+04, 21.5326067] - [20.1379084, 0.0243048677, -8.24744582e-06, 1.27344965e-09, -7.35953601e-14, -2.17777897e+04, -75.9194124] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O2-3 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.95945265, 0.067301265, -4.74261817e-05, 1.76453313e-08, -2.71599328e-12, -1.55102022e+04, 20.1536434] - [20.1379084, 0.0243048677, -8.24744582e-06, 1.27344965e-09, -7.35953601e-14, -2.17777897e+04, -77.2983757] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O-1 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.61443159, 0.0584449099, -3.26027513e-05, 7.76525028e-09, -4.48739932e-13, -1.20210227e+04, 22.3620687] - [18.7118024, 0.0236054696, -8.05610528e-06, 1.24900841e-09, -7.23989034e-14, -1.84133036e+04, -71.1769229] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O-2 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.80797841, 0.0595687062, -3.62936785e-05, 1.0578566e-08, -1.11086649e-12, -1.41294991e+04, 20.108545] - [18.5178187, 0.0233560329, -7.87896503e-06, 1.21190761e-09, -6.98572825e-14, -2.01488741e+04, -70.5224357] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11O-3 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.80797841, 0.0595687062, -3.62936785e-05, 1.0578566e-08, -1.11086649e-12, -1.41294991e+04, 18.7295817] - [18.5178187, 0.0233560329, -7.87896503e-06, 1.21190761e-09, -6.98572825e-14, -2.01488741e+04, -71.901399] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.65531081, 0.0613777489, -3.7252689e-05, 1.10683497e-08, -1.26575773e-12, -6875.69412, 21.8610512] - [20.0795991, 0.0243589475, -8.36202795e-06, 1.30140406e-09, -7.5632979e-14, -1.33166011e+04, -73.0604965] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-3 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.21641946, 0.0596426514, -3.30151174e-05, 7.82801873e-09, -4.53626906e-13, -6890.38067, 25.3165655] - [19.4584083, 0.0246031733, -8.38534822e-06, 1.29883762e-09, -7.52367289e-14, -1.33548974e+04, -69.0616123] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-4 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.21641946, 0.0596426514, -3.30151174e-05, 7.82801873e-09, -4.53626906e-13, -6890.38067, 25.3165655] - [19.4584083, 0.0246031733, -8.38534822e-06, 1.29883762e-09, -7.52367289e-14, -1.33548974e+04, -69.0616123] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-5 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.960306204, 0.0685338215, -4.72580697e-05, 1.69913164e-08, -2.53055987e-12, -5252.2721, 29.9005842] - [20.2627427, 0.0243041392, -8.36491479e-06, 1.30408546e-09, -7.58781596e-14, -1.20792388e+04, -74.1332935] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-1 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.97482622, 0.0685026751, -4.88793184e-05, 1.80505063e-08, -2.71515676e-12, -7589.36343, 23.1709703] - [21.1683533, 0.0230995637, -7.85421525e-06, 1.21454488e-09, -7.02697376e-14, -1.41652579e+04, -79.6524097] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-3 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.03844851, 0.0635523371, -4.29455468e-05, 1.50665567e-08, -2.16139351e-12, -9066.91319, 18.1118164] - [20.359951, 0.023644402, -8.00996599e-06, 1.23543694e-09, -7.13457143e-14, -1.51264004e+04, -75.0912668] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-4 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [2.69411113, 0.0613272504, -3.77802938e-05, 1.11809673e-08, -1.20043769e-12, -9095.00363, 21.1388648] - [19.884363, 0.0237470675, -7.98273943e-06, 1.22497373e-09, -7.04946509e-14, -1.5241305e+04, -71.9593692] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-5 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.46239008, 0.0700773603, -5.1893511e-05, 2.03023923e-08, -3.27212476e-12, -7458.96384, 25.6255897] - [20.5595155, 0.023592356, -8.01736916e-06, 1.23918525e-09, -7.1667407e-14, -1.39059417e+04, -76.2751847] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH3-1 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.46239008, 0.0700773603, -5.1893511e-05, 2.03023923e-08, -3.27212476e-12, -7458.96384, 24.936108] - [20.5595155, 0.023592356, -8.01736916e-06, 1.23918525e-09, -7.1667407e-14, -1.39059417e+04, -76.9646663] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH3-2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.03844851, 0.0635523371, -4.29455468e-05, 1.50665567e-08, -2.16139351e-12, -9066.91319, 17.4223348] - [20.359951, 0.023644402, -8.00996599e-06, 1.23543694e-09, -7.13457143e-14, -1.51264004e+04, -75.7807484] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10O1-2 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-5.22384549, 0.0795280569, -6.27918049e-05, 2.51187341e-08, -3.99106436e-12, -1.76152192e+04, 51.532812] - [17.645314, 0.0217647043, -7.28831391e-06, 1.11571673e-09, -6.41056178e-14, -2.49627812e+04, -69.4780751] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10O1-3 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1445.0, 5000.0] data: - [-7.38770073, 0.0862948016, -7.34565945e-05, 3.18221366e-08, -5.43057938e-12, -1.80648633e+04, 60.9884425] - [16.1536944, 0.022269922, -7.20967982e-06, 1.07781327e-09, -6.08828236e-14, -2.51216994e+04, -61.8744318] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10O1-4 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1470.0, 5000.0] data: - [-7.99511075, 0.0848027993, -6.84820969e-05, 2.79646707e-08, -4.48601572e-12, -2.79347448e+04, 63.6835324] - [15.6838302, 0.0228597182, -7.36869093e-06, 1.09855828e-09, -6.19425653e-14, -3.5236512e+04, -60.6986511] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10O1-5 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1447.0, 5000.0] data: - [-8.45066821, 0.0836041573, -6.24375031e-05, 2.32498119e-08, -3.38258239e-12, -2.79060038e+04, 61.9634163] - [15.8722584, 0.024148494, -8.02830905e-06, 1.22306406e-09, -7.00384536e-14, -3.58667196e+04, -67.3548909] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10O2-3 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-6.83688134, 0.0900167224, -8.09486382e-05, 3.71523167e-08, -6.73312332e-12, -1.94907358e+04, 57.3459463] - [17.6695497, 0.0216741351, -7.23760886e-06, 1.10546424e-09, -6.34044008e-14, -2.6799974e+04, -70.1762004] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10O2-4 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-6.9138115, 0.0865695113, -7.51445092e-05, 3.29307332e-08, -5.77631101e-12, -2.02336617e+04, 56.6267224] - [15.8873476, 0.0248573824, -1.03962573e-05, 1.95192708e-09, -1.29464891e-13, -2.72224431e+04, -62.6943208] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-2O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.92123878, 0.0767601721, -5.1011184e-05, 1.59643052e-08, -1.82979631e-12, -2.55486792e+04, 22.7306226] - [27.1105703, 0.0234082367, -8.11719657e-06, 1.27230537e-09, -7.43221831e-14, -3.4140629e+04, -108.093476] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-3O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.92123878, 0.0767601721, -5.1011184e-05, 1.59643052e-08, -1.82979631e-12, -2.55486792e+04, 22.7306226] - [27.1105703, 0.0234082367, -8.11719657e-06, 1.27230537e-09, -7.43221831e-14, -3.4140629e+04, -108.093476] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-4O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.92123878, 0.0767601721, -5.1011184e-05, 1.59643052e-08, -1.82979631e-12, -2.55486792e+04, 22.7306226] - [27.1105703, 0.0234082367, -8.11719657e-06, 1.27230537e-09, -7.43221831e-14, -3.4140629e+04, -108.093476] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH1-5O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.61115242, 0.0758124541, -5.03939636e-05, 1.63241251e-08, -2.04839461e-12, -2.33970141e+04, 25.8821117] - [25.821221, 0.0246140917, -8.55565938e-06, 1.34293065e-09, -7.85178268e-14, -3.17158002e+04, -99.7698267] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-1O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.92123878, 0.0767601721, -5.1011184e-05, 1.59643052e-08, -1.82979631e-12, -2.55486792e+04, 22.7306226] - [27.1105703, 0.0234082367, -8.11719657e-06, 1.27230537e-09, -7.43221831e-14, -3.4140629e+04, -108.093476] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-3O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.94958658, 0.0794696642, -6.12300085e-05, 2.45360891e-08, -3.99243941e-12, -2.76263457e+04, 21.006618] - [25.1554088, 0.0242476887, -8.22109032e-06, 1.26886123e-09, -7.33157779e-14, -3.49522107e+04, -96.9775586] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-4O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.94958658, 0.0794696642, -6.12300085e-05, 2.45360891e-08, -3.99243941e-12, -2.76263457e+04, 21.006618] - [25.1554088, 0.0242476887, -8.22109032e-06, 1.26886123e-09, -7.33157779e-14, -3.49522107e+04, -96.9775586] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-5O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.92123878, 0.0767601721, -5.1011184e-05, 1.59643052e-08, -1.82979631e-12, -2.55486792e+04, 22.7306226] - [27.1105703, 0.0234082367, -8.11719657e-06, 1.27230537e-09, -7.43221831e-14, -3.4140629e+04, -108.093476] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH3-1O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.92123878, 0.0767601721, -5.1011184e-05, 1.59643052e-08, -1.82979631e-12, -2.55486792e+04, 22.7306226] - [27.1105703, 0.0234082367, -8.11719657e-06, 1.27230537e-09, -7.43221831e-14, -3.4140629e+04, -108.093476] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH3-2O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.94958658, 0.0794696642, -6.12300085e-05, 2.45360891e-08, -3.99243941e-12, -2.76263457e+04, 21.006618] - [25.1554088, 0.0242476887, -8.22109032e-06, 1.26886123e-09, -7.33157779e-14, -3.49522107e+04, -96.9775586] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H91-2,3OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.9122616, 0.0795651114, -6.13230261e-05, 2.44460527e-08, -3.9503402e-12, -1.96516956e+04, 23.2188202] - [25.5056147, 0.023699032, -8.07032909e-06, 1.2493492e-09, -7.23427367e-14, -2.71353489e+04, -96.9348818] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-2,4OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.9122616, 0.0795651114, -6.13230261e-05, 2.44460527e-08, -3.9503402e-12, -1.96516956e+04, 23.2188202] - [25.5056147, 0.023699032, -8.07032909e-06, 1.2493492e-09, -7.23427367e-14, -2.71353489e+04, -96.9348818] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-2,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.56086129, 0.0780408775, -5.7486333e-05, 2.18761227e-08, -3.3992424e-12, -1.74851061e+04, 26.6588551] - [25.0741397, 0.0244380043, -8.40704928e-06, 1.31038422e-09, -7.62381905e-14, -2.51871158e+04, -93.8667514] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-3,4OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.48775154, 0.0815271831, -6.44013124e-05, 2.63443736e-08, -4.35804025e-12, -1.95635349e+04, 25.0626503] - [25.4680852, 0.023630742, -8.02474436e-06, 1.23994908e-09, -7.17032304e-14, -2.70635665e+04, -96.760558] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-3,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.50132978, 0.079314115, -5.51608762e-05, 1.83963651e-08, -2.32880956e-12, -1.75129588e+04, 26.4329747] - [27.5716451, 0.0226282394, -7.85651555e-06, 1.23251566e-09, -7.2042692e-14, -2.62702922e+04, -108.64834] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-4,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.50132978, 0.079314115, -5.51608762e-05, 1.83963651e-08, -2.32880956e-12, -1.75129588e+04, 26.4329747] - [27.5716451, 0.0226282394, -7.85651555e-06, 1.23251566e-09, -7.2042692e-14, -2.62702922e+04, -108.64834] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-1,3OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.42922915, 0.0733174178, -5.05533009e-05, 1.77709491e-08, -2.53421378e-12, -1.89212844e+04, 22.6144479] - [24.6778451, 0.0247896676, -8.53168232e-06, 1.33018418e-09, -7.74050315e-14, -2.64008851e+04, -91.8794025] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-1,4OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.42922915, 0.0733174178, -5.05533009e-05, 1.77709491e-08, -2.53421378e-12, -1.89212844e+04, 22.6144479] - [24.6778451, 0.0247896676, -8.53168232e-06, 1.33018418e-09, -7.74050315e-14, -2.64008851e+04, -91.8794025] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-1,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [3.43107332, 0.0725133538, -4.5339524e-05, 1.29499313e-08, -1.26534785e-12, -1.69000809e+04, 23.7843821] - [26.3836136, 0.0238373273, -8.31679219e-06, 1.30877666e-09, -7.66591074e-14, -2.52930801e+04, -101.118754] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-3,4OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [3.76788328, 0.0747668469, -5.41780015e-05, 2.01841133e-08, -3.04867679e-12, -2.10823293e+04, 19.2561961] - [25.1070211, 0.0240686276, -8.2046704e-06, 1.27103065e-09, -7.36339262e-14, -2.83591157e+04, -94.9637963] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-3,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.42922915, 0.0733174178, -5.05533009e-05, 1.77709491e-08, -2.53421378e-12, -1.89212844e+04, 22.6144479] - [24.6778451, 0.0247896676, -8.53168232e-06, 1.33018418e-09, -7.74050315e-14, -2.64008851e+04, -91.8794025] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-4,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [4.06621416, 0.0720273834, -4.95956461e-05, 1.70908613e-08, -2.31584179e-12, -1.92523266e+04, 19.931693] - [24.7514622, 0.0241459993, -8.18238994e-06, 1.26250806e-09, -7.29352454e-14, -2.63782993e+04, -91.1444444] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H93-1,2OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.42922915, 0.0733174178, -5.05533009e-05, 1.77709491e-08, -2.53421378e-12, -1.89212844e+04, 22.6144479] - [24.6778451, 0.0247896676, -8.53168232e-06, 1.33018418e-09, -7.74050315e-14, -2.64008851e+04, -91.8794025] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H93-1,4OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.42922915, 0.0733174178, -5.05533009e-05, 1.77709491e-08, -2.53421378e-12, -1.89212844e+04, 22.6144479] - [24.6778451, 0.0247896676, -8.53168232e-06, 1.33018418e-09, -7.74050315e-14, -2.64008851e+04, -91.8794025] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H93-1,5OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [3.67511835, 0.0698557277, -4.39193701e-05, 1.31290152e-08, -1.43358803e-12, -1.70587842e+04, 23.0262907] - [24.4184921, 0.0249501505, -8.57440942e-06, 1.33558596e-09, -7.76697869e-14, -2.45529807e+04, -89.5288488] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H93-2,4OOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [3.76788328, 0.0747668469, -5.41780015e-05, 2.01841133e-08, -3.04867679e-12, -2.10823293e+04, 18.5667144] - [25.1070211, 0.0240686276, -8.2046704e-06, 1.27103065e-09, -7.36339262e-14, -2.83591157e+04, -95.6532779] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-3OOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.26334989, 0.0638810275, -4.38456738e-05, 1.55406771e-08, -2.24434767e-12, -1.57017395e+04, 26.804764] - [19.0158291, 0.0228229383, -7.76211016e-06, 1.20045171e-09, -6.94586795e-14, -2.18897784e+04, -68.6510389] note: '\COMMENT: DONG UPDATED 20190730 30/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-4OOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.49347856, 0.0678458542, -5.24208427e-05, 2.14237845e-08, -3.57854224e-12, -1.71198591e+04, 23.2492084] - [19.665356, 0.0219525153, -7.3913601e-06, 1.13523615e-09, -6.53640738e-14, -2.30658143e+04, -73.0870299] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H91-5OOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.09639023, 0.0657064333, -4.68410338e-05, 1.75671913e-08, -2.72935443e-12, -1.49253029e+04, 27.0662757] - [19.3234513, 0.0227882215, -7.79959871e-06, 1.2114038e-09, -7.03011805e-14, -2.12453523e+04, -70.7434764] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-1OOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.127864261, 0.068685009, -5.01610823e-05, 1.91667346e-08, -3.00662516e-12, -1.47821299e+04, 33.5341064] - [19.02329, 0.0227743188, -7.73794056e-06, 1.19606138e-09, -6.91828061e-14, -2.13049245e+04, -68.8848701] note: '\COMMENT: 20/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-4OOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [1.56200289, 0.0603942047, -3.84233649e-05, 1.23329413e-08, -1.57636646e-12, -1.67848832e+04, 25.6117103] - [18.2812213, 0.0234568927, -7.98268674e-06, 1.23505388e-09, -7.14796007e-14, -2.27966149e+04, -64.9201658] note: '\COMMENT: 20/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H92-5OOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.37312026, 0.0623076484, -4.15352065e-05, 1.44020884e-08, -2.06388974e-12, -1.60048772e+04, 25.9817201] - [18.6072056, 0.0233641526, -7.99114527e-06, 1.24056478e-09, -7.19693687e-14, -2.21518944e+04, -67.0928421] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-2OOH-3 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1422.0, 5000.0] data: - [-1.63458528, 0.0837428576, -6.46448858e-05, 2.45435115e-08, -3.63637746e-12, -3.02443795e+04, 38.1009801] - [24.0742385, 0.0210049879, -7.12965508e-06, 1.10196053e-09, -6.37577378e-14, -3.86905727e+04, -98.6614868] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-2OOH-4 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1422.0, 5000.0] data: - [-1.63458528, 0.0837428576, -6.46448858e-05, 2.45435115e-08, -3.63637746e-12, -3.02443795e+04, 38.1009801] - [24.0742385, 0.0210049879, -7.12965508e-06, 1.10196053e-09, -6.37577378e-14, -3.86905727e+04, -98.6614868] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-2OOH-5 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-2.91502569, 0.0863720024, -6.80858869e-05, 2.66150873e-08, -4.08265327e-12, -2.79298051e+04, 45.8804153] - [23.1521586, 0.0215716913, -7.27787584e-06, 1.12021946e-09, -6.46248595e-14, -3.63754336e+04, -92.3672941] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-3OOH-2 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-4.67708778, 0.0925191737, -7.56245586e-05, 3.08655754e-08, -4.969747e-12, -3.05178886e+04, 51.9807893] - [22.9238871, 0.0222244781, -7.50929996e-06, 1.15689292e-09, -6.6779431e-14, -3.93149495e+04, -93.842666] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-3OOH-4 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-4.67708778, 0.0925191737, -7.56245586e-05, 3.08655754e-08, -4.969747e-12, -3.05178886e+04, 51.9807893] - [22.9238871, 0.0222244781, -7.50929996e-06, 1.15689292e-09, -6.6779431e-14, -3.93149495e+04, -93.842666] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-3OOH-5 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-5.55071358, 0.0929081113, -7.49705054e-05, 3.02210571e-08, -4.80852681e-12, -2.82561346e+04, 57.9510604] - [22.1702811, 0.0228760461, -7.73630997e-06, 1.19254044e-09, -6.8863041e-14, -3.7150293e+04, -88.7113724] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-4OOH-2 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.18084516, 0.108786371, -9.86756121e-05, 4.49207522e-08, -8.03087742e-12, -3.98013189e+04, 72.6760969] - [21.726041, 0.0234146274, -7.86187868e-06, 1.20571561e-09, -6.93653621e-14, -4.90509096e+04, -88.3590566] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-4OOH-3 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.18084516, 0.108786371, -9.86756121e-05, 4.49207522e-08, -8.03087742e-12, -3.98013189e+04, 72.6760969] - [21.726041, 0.0234146274, -7.86187868e-06, 1.20571561e-09, -6.93653621e-14, -4.90509096e+04, -88.3590566] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-4OOH-5 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-9.29661331, 0.104958911, -9.00892767e-05, 3.89843596e-08, -6.68819849e-12, -3.76382956e+04, 75.2773731] - [21.3868464, 0.0242467386, -8.26745278e-06, 1.28123479e-09, -7.42527951e-14, -4.72411464e+04, -86.0552096] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-5OOH-2 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-9.63082131, 0.106539535, -8.95953916e-05, 3.77712411e-08, -6.322489e-12, -3.97499469e+04, 71.8166046] - [22.4618796, 0.0242252273, -8.36381388e-06, 1.30712783e-09, -7.62010208e-14, -5.00102121e+04, -97.6835754] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-5OOH-3 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-9.63082131, 0.106539535, -8.95953916e-05, 3.77712411e-08, -6.322489e-12, -3.97499469e+04, 71.1220903] - [22.4618796, 0.0242252273, -8.36381388e-06, 1.30712783e-09, -7.62010208e-14, -5.00102121e+04, -98.3780898] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O2-3OOH-1 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1436.0, 5000.0] data: - [-2.95211763, 0.0890845071, -7.32339295e-05, 2.98425405e-08, -4.76173344e-12, -3.00280666e+04, 44.5334764] - [23.730969, 0.0206751517, -6.88444402e-06, 1.05044759e-09, -6.02362275e-14, -3.84362991e+04, -96.1945548] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O2-3OOH-4 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-4.57026018, 0.105196229, -1.05063534e-04, 5.15547206e-08, -9.70822253e-12, -3.20442434e+04, 49.0445735] - [23.6691815, 0.0192560232, -6.07856844e-06, 8.92371727e-10, -4.97448691e-14, -3.96296162e+04, -95.1544015] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O2-3OOH-5 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1436.0, 5000.0] data: - [-2.95211763, 0.0890845071, -7.32339295e-05, 2.98425405e-08, -4.76173344e-12, -3.00280666e+04, 44.5334764] - [23.730969, 0.0206751517, -6.88444402e-06, 1.05044759e-09, -6.02362275e-14, -3.84362991e+04, -96.1945548] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O2-4OOH-1 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1429.0, 5000.0] data: - [-5.54951868, 0.0955182117, -8.01619637e-05, 3.35588175e-08, -5.52327105e-12, -3.03610773e+04, 56.417536] - [22.6534501, 0.0220609304, -7.36975144e-06, 1.12674313e-09, -6.46941132e-14, -3.91616134e+04, -91.9653554] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O2-4OOH-3 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-4.69459258, 0.094945703, -7.98763001e-05, 3.34048886e-08, -5.48568419e-12, -3.26159152e+04, 49.8789194] - [23.6121225, 0.0213802117, -7.1643306e-06, 1.09773009e-09, -6.31280098e-14, -4.14634634e+04, -99.1050535] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9O1-2O-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-0.646243908, 0.0653341554, -4.13295267e-05, 1.15534981e-08, -9.90013428e-13, -1.01037208e+04, 33.5841975] - [20.1220485, 0.0203728898, -6.96642194e-06, 1.08201705e-09, -6.28152071e-14, -1.74886279e+04, -78.9086914] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: CH2CH2OCH2CH2CHO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1447.0, 5000.0] data: - [-0.618508829, 0.0643128028, -4.60370456e-05, 1.65228932e-08, -2.31382679e-12, -2.02103439e+04, 37.5876155] - [17.5698412, 0.0205459822, -6.77593971e-06, 1.02644892e-09, -5.85405221e-14, -2.62366696e+04, -59.3672925] note: '\COMMENT: 4' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET12 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [-1.29174799, 0.0864138926, -7.02456071e-05, 2.86657248e-08, -4.68321816e-12, -4.01718501e+04, 40.0248297] - [25.695862, 0.0197581564, -6.83008913e-06, 1.06937987e-09, -6.2452208e-14, -4.9102796e+04, -103.505108] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET13 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [3.00527399, 0.0657859047, -4.36348536e-05, 1.39803001e-08, -1.68002311e-12, -4.24094861e+04, 19.0078452] - [22.5901874, 0.0217812117, -7.38063794e-06, 1.13910638e-09, -6.58295642e-14, -4.92679139e+04, -86.5971472] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET14 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [3.00527399, 0.0657859047, -4.36348536e-05, 1.39803001e-08, -1.68002311e-12, -4.24094861e+04, 19.0078452] - [22.5901874, 0.0217812117, -7.38063794e-06, 1.13910638e-09, -6.58295642e-14, -4.92679139e+04, -86.5971472] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET15 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.63079123, 0.0636042087, -3.80050385e-05, 1.00772174e-08, -8.1525552e-13, -4.0220148e+04, 22.7068767] - [22.2256536, 0.0226347088, -7.79347724e-06, 1.21574025e-09, -7.07808477e-14, -4.74266046e+04, -84.1025053] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET21 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-0.19752899, 0.0792952922, -6.01376298e-05, 2.2619273e-08, -3.3657258e-12, -4.1875169e+04, 35.9471835] - [24.5822715, 0.0202064434, -6.87782149e-06, 1.06593008e-09, -6.18171916e-14, -5.02288346e+04, -96.4925259] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET23 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-0.459062579, 0.082336407, -6.69200221e-05, 2.76548457e-08, -4.58692734e-12, -4.40257491e+04, 36.1810105] - [24.2608382, 0.0203281864, -6.88576173e-06, 1.06357099e-09, -6.15324796e-14, -5.21063936e+04, -94.9416999] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET24 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [3.70377687, 0.0622140345, -4.08903819e-05, 1.31907442e-08, -1.60742182e-12, -4.62411438e+04, 15.8017148] - [21.3557506, 0.022005928, -7.28286282e-06, 1.1061054e-09, -6.32057101e-14, -5.23446138e+04, -79.1468873] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET25 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.30376112, 0.0601763378, -3.55337358e-05, 9.4996034e-09, -7.96339342e-13, -4.40485734e+04, 19.6186974] - [20.9051806, 0.0229956432, -7.75343394e-06, 1.19262969e-09, -6.87612656e-14, -5.04678003e+04, -76.1623703] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET31 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1431.0, 5000.0] data: - [4.06393861, 0.0546274576, -2.50666165e-05, 2.02312915e-09, 1.00150274e-12, -4.41625e+04, 15.9654525] - [21.4962676, 0.022065898, -7.35490387e-06, 1.12358588e-09, -6.45028163e-14, -5.08471346e+04, -80.2429953] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET32 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.380342038, 0.0767072849, -5.67635185e-05, 2.07068449e-08, -2.96497951e-12, -4.41579478e+04, 32.10977] - [24.3326367, 0.0202926765, -6.88030752e-06, 1.06352004e-09, -6.15648338e-14, -5.22889844e+04, -96.1325613] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5KET12O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1377.0, 5000.0] data: - [2.82328315, 0.0556013887, -3.02956498e-05, 6.22735484e-09, -8.25379616e-14, -2.35055878e+04, 19.2120018] - [20.9367959, 0.0200874425, -7.0482967e-06, 1.11330293e-09, -6.53771464e-14, -3.04314417e+04, -80.4081881] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET13O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1323.0, 5000.0] data: - [3.92095399, 0.0494038774, -1.99599619e-05, -1.05666833e-09, 1.70331197e-12, -2.43649054e+04, 13.3502699] - [21.122512, 0.019083024, -6.52403075e-06, 1.0136831e-09, -5.88793478e-14, -3.11151636e+04, -82.1812017] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET14O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1323.0, 5000.0] data: - [3.92095399, 0.0494038774, -1.99599619e-05, -1.05666833e-09, 1.70331197e-12, -2.43649054e+04, 13.3502699] - [21.122512, 0.019083024, -6.52403075e-06, 1.0136831e-09, -5.88793478e-14, -3.11151636e+04, -82.1812017] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET15O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1489.0, 5000.0] data: - [3.41522476, 0.0472023685, -1.6645322e-05, -2.3954881e-09, 1.83814508e-12, -2.21147912e+04, 17.7035103] - [19.2273388, 0.021134859, -7.3208866e-06, 1.14667396e-09, -6.69507752e-14, -2.85866827e+04, -70.8964819] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET21O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1669.0, 5000.0] data: - [7.57725086, 0.0309672386, 2.94905694e-06, -1.10969895e-08, 3.01674992e-12, -2.56340563e+04, -2.16720088] - [15.5374345, 0.0265967153, -9.82520086e-06, 1.61087197e-09, -9.71864472e-14, -2.96220202e+04, -49.7983106] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET23O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [3.56460361, 0.0518213432, -2.7033079e-05, 5.19426451e-09, 1.69499746e-14, -2.73448675e+04, 15.8030522] - [19.5245872, 0.0208858647, -7.2325714e-06, 1.13238277e-09, -6.60902126e-14, -3.34926354e+04, -72.1145428] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET24O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [4.40946289, 0.0475586902, -2.19238261e-05, 2.4325049e-09, 5.88504938e-13, -2.76535939e+04, 11.739414] - [18.7900628, 0.021001024, -7.16188369e-06, 1.11001257e-09, -6.43339326e-14, -3.32898658e+04, -67.8862933] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET25O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [4.40785464, 0.0434772079, -1.40284695e-05, -3.02310104e-09, 1.86768676e-12, -2.60265017e+04, 12.8766258] - [18.1303967, 0.0213611121, -7.24506108e-06, 1.11897303e-09, -6.47006005e-14, -3.16682816e+04, -64.1505194] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET31O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [5.37524822, 0.0349659305, 3.67920037e-06, -1.56750631e-08, 4.84743343e-12, -2.61248405e+04, 8.64755527] - [19.241614, 0.0207624762, -7.12773261e-06, 1.11092657e-09, -6.46775655e-14, -3.25710561e+04, -71.9638232] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5KET32O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1539.0, 5000.0] data: - [4.55782533, 0.0455546283, -1.73485031e-05, -9.24152417e-10, 1.38889438e-12, -2.74919397e+04, 11.0596626] - [19.0206162, 0.0210022758, -7.20628551e-06, 1.12155484e-09, -6.51936687e-14, -3.33553472e+04, -69.7524186] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: NC5DIONE13 composition: {C: 5, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [1.16337913, 0.0532067868, -2.90297512e-05, 5.99807535e-09, -7.60467747e-14, -4.46714058e+04, 25.3180917] - [18.1672199, 0.0195477748, -6.78556722e-06, 1.06428037e-09, -6.21973311e-14, -5.11134997e+04, -68.0388452] note: '\COMMENT: 10/15 THERM' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5DIONE24 composition: {C: 5, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.2357385, 0.0544884679, -3.57895292e-05, 1.21944125e-08, -1.71810392e-12, -4.84057706e+04, 24.4807388] - [16.3259547, 0.0207678096, -7.12494176e-06, 1.10833798e-09, -6.43882952e-14, -5.3836132e+04, -57.1667682] note: '\COMMENT: 10/15 THERM' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OCH2CHO composition: {C: 2, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1468.0, 5000.0] data: - [6.12784775, 6.67998271e-03, 1.00125301e-05, -1.06887671e-08, 2.76652784e-12, -1.28216539e+04, -0.809763223] - [9.83472746, 7.77895515e-03, -2.78174926e-06, 4.44911597e-10, -2.6353028e-14, -1.50740413e+04, -24.1644767] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: HOCH2CHO' - name: CH2OCH2CHO composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [4.09796526, 0.0250971166, -1.04380487e-05, 6.95156168e-10, 3.93228907e-13, -1.51203149e+04, 11.6942054] - [11.1192754, 0.01279129, -4.35464414e-06, 6.73922275e-10, -3.90118722e-14, -1.79694096e+04, -27.4688068] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: C2H4OCHO composition: {C: 3, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [3.11985293, 0.031951412, -1.67508873e-05, 3.25914973e-09, -4.96818754e-14, -1.76239471e+04, 14.2845094] - [12.2682078, 0.0137336751, -5.06732537e-06, 8.30265992e-10, -5.00728023e-14, -2.09125606e+04, -35.6985038] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C3KET12' - name: C5H10OOH1-3OH composition: {C: 5, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.354670341, 0.08278254, -6.38327513e-05, 2.58589986e-08, -4.28053334e-12, -5.04620388e+04, 32.7492018] - [23.1192753, 0.0259986683, -8.82860426e-06, 1.3639572e-09, -7.88606733e-14, -5.79892376e+04, -88.1999105] note: '\COMMENT: 10/14/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH2-4OH composition: {C: 5, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [0.769420941, 0.0847002755, -6.89331076e-05, 2.93938563e-08, -5.06044347e-12, -5.26556407e+04, 28.8739602] - [23.5162773, 0.025143599, -8.42079438e-06, 1.2886761e-09, -7.4010776e-14, -5.9855761e+04, -90.9142876] note: '\COMMENT: 10/14/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OOH3-1OH composition: {C: 5, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [0.753538721, 0.0816716738, -6.11918401e-05, 2.36490302e-08, -3.69940856e-12, -5.05457936e+04, 30.5276339] - [23.8716811, 0.0253396515, -8.59895412e-06, 1.32803347e-09, -7.67709894e-14, -5.82703781e+04, -92.6845624] note: '\COMMENT: 10/14/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5CYCPER13 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-4.9945389, 0.0945988114, -7.58465481e-05, 3.02152876e-08, -4.76416624e-12, -4.59881161e+04, 51.3024248] - [24.1561308, 0.0224095731, -7.74873939e-06, 1.21233645e-09, -7.07323367e-14, -5.55344567e+04, -103.522127] note: '\COMMENT: 11/15 THERM' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5CYCPER24 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [-4.25869873, 0.0926924392, -7.79864322e-05, 3.34971276e-08, -5.74390775e-12, -4.76901635e+04, 46.2163973] - [22.2820691, 0.0233310062, -7.91636135e-06, 1.22269476e-09, -7.06906786e-14, -5.60698326e+04, -93.5418515] note: '\COMMENT: 11/15 THERM' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5CYCPER31 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-4.01647605, 0.0890855731, -7.09557408e-05, 2.89246712e-08, -4.75384108e-12, -4.5627432e+04, 46.5938612] - [22.0861156, 0.0239837041, -8.24798762e-06, 1.28546679e-09, -7.47886437e-14, -5.42162418e+04, -92.0233359] note: '\COMMENT: 11/15 THERM' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5H12 composition: {C: 5, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.299551806, 0.0594963054, -3.41764359e-05, 9.47896058e-09, -9.73675086e-13, -1.98959978e+04, 27.5742132] - [15.8289132, 0.0259344752, -8.83016276e-06, 1.36654986e-09, -7.91029283e-14, -2.59397429e+04, -60.5558457] note: |- <007_C5_001_NC5H12_PYROSPEC> \COMMENT: 9/ 8/14 transport: model: gas geometry: nonlinear well-depth: 391.7 diameter: 5.591 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11-1 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.88344353, 4.09099461e-03, 9.95760946e-05, -1.32562895e-07, 5.31796592e-11, 4080.94039, 1.1156803] - [5.08036766, 0.0417409958, -1.97742761e-05, 4.52634758e-09, -4.06138571e-13, 3287.32133, 3.29610641] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H11-1_[WB97XD_6-31+GD-GEOM_00021]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11-2 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.43069285, -3.43209366e-03, 1.15810598e-04, -1.4611029e-07, 5.7178996e-11, 2555.7649, 0.362389169] - [2.74596473, 0.0460224688, -2.29262447e-05, 5.57007195e-09, -5.34357074e-13, 2381.40633, 16.5054212] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H11-2_[WB97XD_6-31+GD-GEOM_00011]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H11-3 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.97484659, -5.57786874e-03, 1.1824742e-04, -1.46999478e-07, 5.71458171e-11, 2736.14528, -2.03347115] - [3.12080073, 0.0448184271, -2.18476337e-05, 5.18563564e-09, -4.8649265e-13, 2570.57812, 14.8280271] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H11-3_[WB97XD_6-31+GD-GEOM_00007]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H9O-A2 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1364.0, 5000.0] data: - [4.66263417, 0.0389775126, -1.12815501e-05, -2.66550677e-09, 1.40115432e-12, 1470.86581, 8.21346271] - [16.7516787, 0.0216463662, -7.61269705e-06, 1.20404408e-09, -7.07632803e-14, -3958.4836, -60.8201916] note: |- <007_C5_002_IC5H12_LTOXID> \COMMENT: 9/ 8/14 transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: AC5H11O2H composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.476374815, 0.0783789321, -5.91712555e-05, 2.38263919e-08, -3.9773227e-12, -3.05087904e+04, 33.2977557] - [20.8513274, 0.026081103, -8.91735578e-06, 1.38397232e-09, -8.02716539e-14, -3.77194279e+04, -80.4522304] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 549.783 diameter: 5.717 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H11O2H composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [0.748347855, 0.0754437451, -5.69961198e-05, 2.32342064e-08, -3.94363492e-12, -3.49638594e+04, 23.5201019] - [20.7291068, 0.0260358698, -8.86783077e-06, 1.37263265e-09, -7.94629195e-14, -4.16991829e+04, -82.9348605] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 549.783 diameter: 5.717 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H11O2H composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [-6.30156824e-03, 0.0801495977, -6.42108793e-05, 2.73711292e-08, -4.76268611e-12, -3.27129034e+04, 28.4639321] - [21.1504126, 0.0253098885, -8.537039e-06, 1.31271216e-09, -7.56412244e-14, -3.95275084e+04, -83.2515675] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 549.783 diameter: 5.717 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H11O2H composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.476374815, 0.0783789321, -5.91712555e-05, 2.38263919e-08, -3.9773227e-12, -3.05087904e+04, 32.6082741] - [20.8513274, 0.026081103, -8.91735578e-06, 1.38397232e-09, -8.02716539e-14, -3.77194279e+04, -81.141712] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 549.783 diameter: 5.717 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H11O2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.354375282, 0.0721758552, -5.35556462e-05, 2.12668171e-08, -3.51577739e-12, -1.38320365e+04, 29.9444593] - [19.8700905, 0.0247772405, -8.46413614e-06, 1.31283774e-09, -7.61129402e-14, -2.04831687e+04, -74.3156588] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H11O2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.53424363, 0.0694504944, -5.16917529e-05, 2.08690207e-08, -3.5255251e-12, -1.82806722e+04, 20.3720098] - [19.7546009, 0.0247324523, -8.41611775e-06, 1.30187335e-09, -7.53316999e-14, -2.4467182e+04, -76.841419] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H11O2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [0.715981794, 0.0744249188, -5.92758872e-05, 2.52115515e-08, -4.38572885e-12, -1.60198108e+04, 25.6128856] - [20.2075561, 0.0239554458, -8.06286681e-06, 1.23797865e-09, -7.12608001e-14, -2.23074093e+04, -77.3358025] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H11O2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.354375282, 0.0721758552, -5.35556462e-05, 2.12668171e-08, -3.51577739e-12, -1.38320365e+04, 29.2549776] - [19.8700905, 0.0247772405, -8.46413614e-06, 1.31283774e-09, -7.61129402e-14, -2.04831687e+04, -75.0051405] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H11O composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.843924842, 0.0629723769, -4.12079336e-05, 1.37396229e-08, -1.84097585e-12, -1.25819035e+04, 25.0753974] - [18.2339413, 0.0237923987, -8.07056384e-06, 1.24592855e-09, -7.19996103e-14, -1.87450473e+04, -68.7958505] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H11O composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [3.67366095, 0.0517139422, -2.49457898e-05, 4.54084943e-09, -3.31184982e-14, -1.63228e+04, 9.40461313] - [18.5549393, 0.0244786662, -8.5192688e-06, 1.33803108e-09, -7.82547188e-14, -2.23664355e+04, -73.3946136] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H11O composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [0.691613929, 0.0660697133, -4.75285795e-05, 1.81072449e-08, -2.84499699e-12, -1.46546569e+04, 23.6233979] - [18.3213656, 0.0235429297, -7.9447046e-06, 1.22205357e-09, -7.04356618e-14, -2.06340316e+04, -70.5656058] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H11O composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.843924842, 0.0629723769, -4.12079336e-05, 1.37396229e-08, -1.84097585e-12, -1.25819035e+04, 24.3859158] - [18.2339413, 0.0237923987, -8.07056384e-06, 1.24592855e-09, -7.19996103e-14, -1.87450473e+04, -69.4853322] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-A composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-0.089396786, 0.074808341, -5.79088207e-05, 2.38676428e-08, -4.05836117e-12, -5791.20759, 33.7720278] - [20.275916, 0.0240402125, -8.21726177e-06, 1.27508622e-09, -7.3947043e-14, -1.25890306e+04, -74.543254] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-B composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.65133886, 0.0570948447, -3.30634881e-05, 9.52430167e-09, -1.08604128e-12, -9155.24576, 17.3958096] - [19.036205, 0.0251437855, -8.60836129e-06, 1.3371566e-09, -7.76005723e-14, -1.49721354e+04, -66.7702235] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-C composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.24166589, 0.0655076365, -4.30153204e-05, 1.43717235e-08, -1.92812556e-12, -7438.57517, 28.8519661] - [19.4269993, 0.02451674, -8.32902433e-06, 1.28716724e-09, -7.44370182e-14, -1.3880871e+04, -69.3043169] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-D composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-0.089396786, 0.074808341, -5.79088207e-05, 2.38676428e-08, -4.05836117e-12, -5791.20759, 33.7720278] - [20.275916, 0.0240402125, -8.21726177e-06, 1.27508622e-09, -7.3947043e-14, -1.25890306e+04, -74.543254] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H10OOH-A composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [1.67959171, 0.0703876561, -5.38977495e-05, 2.22634984e-08, -3.8205282e-12, -1.03820042e+04, 22.063405] - [20.3178088, 0.0239005589, -8.14494395e-06, 1.26119353e-09, -7.30298864e-14, -1.66270976e+04, -77.100885] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H10OOH-C composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.66396895, 0.0653351355, -4.66109297e-05, 1.79783399e-08, -2.91993271e-12, -1.18409318e+04, 16.7474134] - [19.9231299, 0.0242352995, -8.26025374e-06, 1.2791715e-09, -7.40756855e-14, -1.78272692e+04, -75.7847609] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H10OOH-D composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [1.11609641, 0.0719622376, -5.5867813e-05, 2.33617578e-08, -4.04450304e-12, -1.0243479e+04, 24.0826139] - [20.1548441, 0.0239990126, -8.17021719e-06, 1.26424565e-09, -7.31718505e-14, -1.65704721e+04, -77.035745] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H10OOH-A composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.328493553, 0.0768086128, -6.32799786e-05, 2.76118292e-08, -4.88689574e-12, -7987.41223, 29.8696048] - [20.5911398, 0.0232493648, -7.82909968e-06, 1.20250807e-09, -6.92366559e-14, -1.4404728e+04, -76.7476901] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H10OOH-B composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.95783406, 0.0596255587, -3.92210129e-05, 1.37408612e-08, -2.01545549e-12, -1.13357528e+04, 13.3114157] - [19.3820434, 0.0243097282, -8.20157483e-06, 1.26129144e-09, -7.268367e-14, -1.6796938e+04, -69.8331441] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H10OOH-D composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.913421824, 0.0751513908, -6.12062984e-05, 2.6460619e-08, -4.65308639e-12, -8129.47001, 26.3697984] - [20.7406543, 0.0231706906, -7.81225857e-06, 1.20092134e-09, -6.91854899e-14, -1.44555167e+04, -78.1145448] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H10OOH-A composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-0.089396786, 0.074808341, -5.79088207e-05, 2.38676428e-08, -4.05836117e-12, -5791.20759, 33.7720278] - [20.275916, 0.0240402125, -8.21726177e-06, 1.27508622e-09, -7.3947043e-14, -1.25890306e+04, -74.543254] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H10OOH-B composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.7445807, 0.0578236417, -3.12391216e-05, 7.31571468e-09, -4.50890257e-13, -8818.62238, 22.0756898] - [19.2228072, 0.0250236156, -8.57782354e-06, 1.33372065e-09, -7.74604723e-14, -1.51282565e+04, -68.471505] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H10OOH-C composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.46801586, 0.0681101661, -4.85321406e-05, 1.84083386e-08, -2.91720161e-12, -7389.26206, 25.7094934] - [20.0395081, 0.0242832982, -8.31027809e-06, 1.29054421e-09, -7.48846024e-14, -1.38460294e+04, -73.9591237] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: A-AC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1452.0, 5000.0] data: - [-7.03245567, 0.0838427156, -6.9490108e-05, 2.9431545e-08, -4.93197232e-12, -1.67184162e+04, 59.1467747] - [15.8864128, 0.0227072724, -7.40383518e-06, 1.11238546e-09, -6.30611661e-14, -2.37201682e+04, -60.9113819] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: A-BC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-2.81578161, 0.070414995, -5.235937e-05, 1.9992934e-08, -3.05569594e-12, -1.99079507e+04, 38.8311343] - [16.6888391, 0.0223672932, -7.44828561e-06, 1.13557959e-09, -6.5051673e-14, -2.63127117e+04, -64.8349416] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: A-CC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1429.0, 5000.0] data: - [-7.16060704, 0.0870140494, -7.59660975e-05, 3.37198215e-08, -5.8739287e-12, -1.92027788e+04, 58.9164749] - [16.2176252, 0.0218775843, -7.00340935e-06, 1.03851279e-09, -5.83155214e-14, -2.60452902e+04, -62.5262539] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: A-DC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1453.0, 5000.0] data: - [-8.99708918, 0.0881388493, -7.28825964e-05, 3.06897382e-08, -5.10685687e-12, -2.67791824e+04, 68.8674277] - [15.3604709, 0.0235100197, -7.66793178e-06, 1.15245719e-09, -6.53534048e-14, -3.42487879e+04, -58.8396065] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: B-CC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-4.02733813, 0.0775766076, -6.31068363e-05, 2.66344724e-08, -4.52085229e-12, -2.22133168e+04, 42.3801047] - [17.2822083, 0.0221811831, -7.45086135e-06, 1.14266526e-09, -6.57264262e-14, -2.89756909e+04, -69.9425869] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: B-DC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-4.57207704, 0.0733362569, -5.36913946e-05, 2.00360735e-08, -2.97590047e-12, -2.07808158e+04, 46.0627306] - [15.9398262, 0.0234035968, -7.80111462e-06, 1.19023227e-09, -6.8218827e-14, -2.75659851e+04, -63.1518634] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C-DC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-7.94334743, 0.0936350437, -8.55713608e-05, 3.97013264e-08, -7.24456558e-12, -1.79116899e+04, 62.3627456] - [17.5721707, 0.0216805796, -7.22379193e-06, 1.10170103e-09, -6.3122244e-14, -2.54336652e+04, -70.1131722] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-AO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.4795922, 0.083766871, -6.63705552e-05, 2.76480297e-08, -4.71460623e-12, -2.39474084e+04, 29.9187562] - [24.9284926, 0.0249502228, -8.57455029e-06, 1.33547829e-09, -7.76537998e-14, -3.17167911e+04, -94.633309] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-BO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.66224628, 0.0810932443, -6.46324438e-05, 2.73538724e-08, -4.75157092e-12, -2.83982547e+04, 21.004188] - [24.8032671, 0.0249329192, -8.54000436e-06, 1.32701219e-09, -7.70333881e-14, -3.56964132e+04, -96.4200661] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-CO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.83495697, 0.0860948213, -7.22651143e-05, 3.17312304e-08, -5.62009843e-12, -2.61355447e+04, 26.2902691] - [25.2420639, 0.0241694359, -8.19141254e-06, 1.26381882e-09, -7.3001512e-14, -3.3530524e+04, -96.8327377] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H10OOH-DO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.4795922, 0.083766871, -6.63705552e-05, 2.76480297e-08, -4.71460623e-12, -2.39474084e+04, 29.9187562] - [24.9284926, 0.0249502228, -8.57455029e-06, 1.33547829e-09, -7.76537998e-14, -3.17167911e+04, -94.633309] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H10OOH-AO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.66224628, 0.0810932443, -6.46324438e-05, 2.73538724e-08, -4.75157092e-12, -2.83982547e+04, 21.004188] - [24.8032671, 0.0249329192, -8.54000436e-06, 1.32701219e-09, -7.70333881e-14, -3.56964132e+04, -96.4200661] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H10OOH-CO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.92757922, 0.0837497935, -7.09476834e-05, 3.16521003e-08, -5.69638239e-12, -3.05708429e+04, 17.1231211] - [25.1614268, 0.0240667268, -8.11773937e-06, 1.24830451e-09, -7.19346846e-14, -3.7527406e+04, -99.5533661] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H10OOH-DO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.66224628, 0.0810932443, -6.46324438e-05, 2.73538724e-08, -4.75157092e-12, -2.83982547e+04, 20.3147064] - [24.8032671, 0.0249329192, -8.54000436e-06, 1.32701219e-09, -7.70333881e-14, -3.56964132e+04, -97.1095477] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H10OOH-AO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.83495697, 0.0860948213, -7.22651143e-05, 3.17312304e-08, -5.62009843e-12, -2.61355447e+04, 26.2902691] - [25.2420639, 0.0241694359, -8.19141254e-06, 1.26381882e-09, -7.3001512e-14, -3.3530524e+04, -96.8327377] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H10OOH-BO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.92757922, 0.0837497935, -7.09476834e-05, 3.16521003e-08, -5.69638239e-12, -3.05708429e+04, 17.1231211] - [25.1614268, 0.0240667268, -8.11773937e-06, 1.24830451e-09, -7.19346846e-14, -3.7527406e+04, -99.5533661] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H10OOH-DO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.83495697, 0.0860948213, -7.22651143e-05, 3.17312304e-08, -5.62009843e-12, -2.61355447e+04, 25.6007875] - [25.2420639, 0.0241694359, -8.19141254e-06, 1.26381882e-09, -7.3001512e-14, -3.3530524e+04, -97.5222193] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H10OOH-AO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.4795922, 0.083766871, -6.63705552e-05, 2.76480297e-08, -4.71460623e-12, -2.39474084e+04, 29.9187562] - [24.9284926, 0.0249502228, -8.57455029e-06, 1.33547829e-09, -7.76537998e-14, -3.17167911e+04, -94.633309] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H10OOH-BO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.66224628, 0.0810932443, -6.46324438e-05, 2.73538724e-08, -4.75157092e-12, -2.83982547e+04, 20.3147064] - [24.8032671, 0.0249329192, -8.54000436e-06, 1.32701219e-09, -7.70333881e-14, -3.56964132e+04, -97.1095477] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H10OOH-CO2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.83495697, 0.0860948213, -7.22651143e-05, 3.17312304e-08, -5.62009843e-12, -2.61355447e+04, 25.6007875] - [25.2420639, 0.0241694359, -8.19141254e-06, 1.26381882e-09, -7.3001512e-14, -3.3530524e+04, -97.5222193] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9A-A,BOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.87832948, 0.0817084683, -6.64693824e-05, 2.8554539e-08, -5.00710723e-12, -2.05092635e+04, 21.6842979] - [25.3148126, 0.0241050499, -8.26152052e-06, 1.28429464e-09, -7.45769254e-14, -2.78251062e+04, -97.0436295] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-A,COOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.46543304, 0.0883867154, -7.62009797e-05, 3.41128921e-08, -6.11972135e-12, -1.81049887e+04, 29.7796524] - [25.5933245, 0.02346775, -7.95418684e-06, 1.22729993e-09, -7.08960495e-14, -2.5609612e+04, -96.7335324] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-A,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.03378269, 0.0863930746, -7.07031565e-05, 3.02282342e-08, -5.25110249e-12, -1.59058366e+04, 33.7540294] - [25.3362233, 0.0242043007, -8.32306052e-06, 1.2968501e-09, -7.54306895e-14, -2.38227509e+04, -94.8747338] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-B,COOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [3.12194965, 0.0844868328, -7.28869575e-05, 3.29012852e-08, -5.96274974e-12, -2.2679979e+04, 18.5842452] - [25.6997668, 0.0232725079, -7.86284471e-06, 1.21047841e-09, -6.98107824e-14, -2.96771591e+04, -99.6712347] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-B,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.87832948, 0.0817084683, -6.64693824e-05, 2.8554539e-08, -5.00710723e-12, -2.05092635e+04, 21.6842979] - [25.3148126, 0.0241050499, -8.26152052e-06, 1.28429464e-09, -7.45769254e-14, -2.78251062e+04, -97.0436295] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-C,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.46543304, 0.0883867154, -7.62009797e-05, 3.41128921e-08, -6.11972135e-12, -1.81049887e+04, 29.7796524] - [25.5933245, 0.02346775, -7.95418684e-06, 1.22729993e-09, -7.08960495e-14, -2.5609612e+04, -96.7335324] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9B-A,AOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [4.28350134, 0.0683511301, -4.42293137e-05, 1.46614813e-08, -1.99882623e-12, -1.91209818e+04, 19.5267791] - [23.7032599, 0.0257553915, -8.89408554e-06, 1.38970172e-09, -8.09866916e-14, -2.62015201e+04, -85.8515282] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9B-A,COOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1675.0, 5000.0] data: - [5.06775026, 0.071333994, -5.2264913e-05, 2.02919064e-08, -3.25625167e-12, -2.14500744e+04, 14.0310906] - [24.4195505, 0.024518296, -8.32768546e-06, 1.2866981e-09, -7.43971425e-14, -2.80210816e+04, -89.3466817] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9B-A,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [4.28350134, 0.0683511301, -4.42293137e-05, 1.46614813e-08, -1.99882623e-12, -1.91209818e+04, 20.2162608] - [23.7032599, 0.0257553915, -8.89408554e-06, 1.38970172e-09, -8.09866916e-14, -2.62015201e+04, -85.1620466] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9B-C,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1675.0, 5000.0] data: - [5.06775026, 0.071333994, -5.2264913e-05, 2.02919064e-08, -3.25625167e-12, -2.14500744e+04, 12.6521274] - [24.4195505, 0.024518296, -8.32768546e-06, 1.2866981e-09, -7.43971425e-14, -2.80210816e+04, -90.725645] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9C-A,AOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1681.0, 5000.0] data: - [2.40737385, 0.073184475, -4.34551328e-05, 1.06843813e-08, -6.06073375e-13, -1.74826725e+04, 28.6070302] - [26.3011187, 0.0238231644, -8.29527214e-06, 1.30384489e-09, -7.63133641e-14, -2.62801782e+04, -101.764259] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9C-A,BOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [3.83902707, 0.0767534526, -5.93019661e-05, 2.43350243e-08, -4.12011052e-12, -2.19645331e+04, 17.1683879] - [24.9289305, 0.0244398284, -8.37848298e-06, 1.30269965e-09, -7.56543783e-14, -2.90312299e+04, -95.0950095] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9C-A,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1681.0, 5000.0] data: - [2.40737385, 0.073184475, -4.34551328e-05, 1.06843813e-08, -6.06073375e-13, -1.74826725e+04, 29.2965119] - [26.3011187, 0.0238231644, -8.29527214e-06, 1.30384489e-09, -7.63133641e-14, -2.62801782e+04, -101.074777] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9C-B,DOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [3.83902707, 0.0767534526, -5.93019661e-05, 2.43350243e-08, -4.12011052e-12, -2.19645331e+04, 16.4789063] - [24.9289305, 0.0244398284, -8.37848298e-06, 1.30269965e-09, -7.56543783e-14, -2.90312299e+04, -95.7844912] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9D-A,AOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.03378269, 0.0863930746, -7.07031565e-05, 3.02282342e-08, -5.25110249e-12, -1.59058366e+04, 33.0645478] - [25.3362233, 0.0242043007, -8.32306052e-06, 1.2968501e-09, -7.54306895e-14, -2.38227509e+04, -95.5642154] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9D-A,BOOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.27985031, 0.0834372048, -6.86098141e-05, 2.97415611e-08, -5.24930633e-12, -2.03658212e+04, 24.5531752] - [25.1743725, 0.0242094413, -8.2942702e-06, 1.28906994e-09, -7.48414448e-14, -2.77836927e+04, -96.4353283] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9D-A,COOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [2.13973267, 0.0863107772, -7.36971527e-05, 3.27651712e-08, -5.85073945e-12, -1.82585105e+04, 26.567514] - [25.653828, 0.0234057032, -7.93032646e-06, 1.22331141e-09, -7.0652862e-14, -2.56105413e+04, -96.8592428] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9D-B,COOH composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [3.12194965, 0.0844868328, -7.28869575e-05, 3.29012852e-08, -5.96274974e-12, -2.2679979e+04, 17.8947636] - [25.6997668, 0.0232725079, -7.86284471e-06, 1.21047841e-09, -6.98107824e-14, -2.96771591e+04, -100.360716] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-AOOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-0.566437031, 0.0751592771, -5.92588303e-05, 2.44464873e-08, -4.14011509e-12, -1.49441419e+04, 34.6236211] - [21.2338541, 0.0214695668, -7.41711017e-06, 1.15964346e-09, -6.76214281e-14, -2.22824726e+04, -81.5535062] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-COOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-2.23218718, 0.0831068782, -6.96695008e-05, 2.98090622e-08, -5.11291423e-12, -1.66665651e+04, 39.3336979] - [22.1762503, 0.0202997794, -6.93527858e-06, 1.07653985e-09, -6.24712973e-14, -2.45061123e+04, -89.6059444] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9A-DOOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.584051402, 0.0661435369, -4.64794214e-05, 1.71320929e-08, -2.6212907e-12, -1.66564666e+04, 29.0021482] - [19.1192483, 0.0231083713, -7.94263265e-06, 1.23713692e-09, -7.19377465e-14, -2.31563003e+04, -70.6976781] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9B-AOOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [0.549656384, 0.070499031, -5.27825801e-05, 2.06470792e-08, -3.33664189e-12, -1.64635942e+04, 28.7891957] - [21.1330268, 0.0215086873, -7.42113144e-06, 1.15934717e-09, -6.75687044e-14, -2.35608139e+04, -81.5040563] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9B-DOOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [0.549656384, 0.070499031, -5.27825801e-05, 2.06470792e-08, -3.33664189e-12, -1.64635942e+04, 28.7891957] - [21.1330268, 0.0215086873, -7.42113144e-06, 1.15934717e-09, -6.75687044e-14, -2.35608139e+04, -81.5040563] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9C-AOOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.0133187657, 0.0692568397, -5.06647207e-05, 1.94153559e-08, -3.06921462e-12, -1.60254301e+04, 31.7599798] - [19.5116301, 0.022772306, -7.82629606e-06, 1.21895173e-09, -7.08783753e-14, -2.27377278e+04, -72.8224624] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9C-BOOH composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-1.04862343, 0.0826699722, -7.1794194e-05, 3.18245309e-08, -5.62912876e-12, -1.90383401e+04, 34.1116802] - [23.0088665, 0.0191355851, -6.44358123e-06, 9.9122512e-10, -5.71817398e-14, -2.66103173e+04, -92.4108219] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-AOOH-B composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-5.49708925, 0.0947288852, -8.00296268e-05, 3.42124943e-08, -5.80022917e-12, -3.11441575e+04, 54.0078635] - [21.7927261, 0.0230720633, -7.77386468e-06, 1.19507605e-09, -6.88699665e-14, -3.96712246e+04, -89.4813847] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-AOOH-C composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-6.41150803, 0.0994317564, -8.58615548e-05, 3.70273302e-08, -6.27783473e-12, -2.88551995e+04, 59.8124271] - [22.7244179, 0.0220779072, -7.39099655e-06, 1.13153303e-09, -6.50287263e-14, -3.78217375e+04, -92.9947975] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-AOOH-D composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-8.39507263, 0.105102811, -9.37685656e-05, 4.22174145e-08, -7.50607159e-12, -2.64325286e+04, 70.1690143] - [21.6522955, 0.0234455715, -7.9566619e-06, 1.22905457e-09, -7.10634551e-14, -3.55963177e+04, -86.9264178] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-BOOH-A composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-1.90416408, 0.0828866784, -6.64998506e-05, 2.72221761e-08, -4.4471133e-12, -2.99886544e+04, 39.8116691] - [21.7022735, 0.0226119914, -7.58981668e-06, 1.16366327e-09, -6.6930813e-14, -3.75365241e+04, -84.9179287] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-BOOH-C composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-0.448273125, 0.0790873425, -5.9707986e-05, 2.24183926e-08, -3.31048774e-12, -3.23280594e+04, 31.2502863] - [23.2822727, 0.0216339746, -7.33435063e-06, 1.13242966e-09, -6.5465529e-14, -4.01984498e+04, -95.1976254] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-BOOH-D composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-1.90416408, 0.0828866784, -6.64998506e-05, 2.72221761e-08, -4.4471133e-12, -2.99886544e+04, 39.8116691] - [21.7022735, 0.0226119914, -7.58981668e-06, 1.16366327e-09, -6.6930813e-14, -3.75365241e+04, -84.9179287] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-COOH-A composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-8.23567336, 0.106958451, -9.8017548e-05, 4.50653157e-08, -8.12667607e-12, -2.89611267e+04, 69.3052953] - [21.9787258, 0.0227762232, -7.64127053e-06, 1.17119291e-09, -6.73502124e-14, -3.7940048e+04, -87.8800726] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-COOH-B composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-6.82291569, 0.103424198, -9.51789693e-05, 4.41170689e-08, -8.01854503e-12, -3.34508247e+04, 59.2928651] - [21.8581268, 0.0226582661, -7.55183274e-06, 1.15215111e-09, -6.60356238e-14, -4.18939906e+04, -89.6205075] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-COOH-D composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-8.23567336, 0.106958451, -9.8017548e-05, 4.50653157e-08, -8.12667607e-12, -2.89611267e+04, 69.3052953] - [21.9787258, 0.0227762232, -7.64127053e-06, 1.17119291e-09, -6.73502124e-14, -3.7940048e+04, -87.8800726] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-DOOH-A composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-10.5445809, 0.109794719, -9.75108462e-05, 4.36190126e-08, -7.70228936e-12, -3.64529482e+04, 81.5338458] - [21.0306351, 0.0243651936, -8.26752696e-06, 1.27699187e-09, -7.38333381e-14, -4.61055228e+04, -83.6588979] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-DOOH-B composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-8.94627226, 0.105725319, -9.40624065e-05, 4.23682039e-08, -7.53895269e-12, -4.09789989e+04, 70.6042654] - [20.9160528, 0.0242617893, -8.18691855e-06, 1.25968394e-09, -7.26328496e-14, -5.00500176e+04, -85.4043566] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OA-DOOH-C composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-10.0859009, 0.111154142, -1.00718064e-04, 4.5740562e-08, -8.16324506e-12, -3.86489157e+04, 77.5075179] - [21.7931949, 0.0235822973, -7.96856856e-06, 1.2273941e-09, -7.08291072e-14, -4.8248339e+04, -88.7831309] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OB-COOH-A composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-2.03626914, 0.0844316222, -6.63448448e-05, 2.58620472e-08, -3.95367034e-12, -3.20450331e+04, 39.1516619] - [23.3660026, 0.0212967547, -7.16311642e-06, 1.10028483e-09, -6.33839052e-14, -4.02710909e+04, -95.5650042] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OB-COOH-D composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-2.03626914, 0.0844316222, -6.63448448e-05, 2.58620472e-08, -3.95367034e-12, -3.20450331e+04, 38.4621803] - [23.3660026, 0.0212967547, -7.16311642e-06, 1.10028483e-09, -6.33839052e-14, -4.02710909e+04, -96.2544859] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OB-DOOH-A composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-3.52560638, 0.0853243101, -6.71300274e-05, 2.68114187e-08, -4.26214321e-12, -3.08855835e+04, 47.08121] - [20.9989877, 0.0235749161, -7.91024357e-06, 1.21256198e-09, -6.97360491e-14, -3.87964686e+04, -82.7787933] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OB-DOOH-C composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-3.01430534, 0.0855622233, -6.67458085e-05, 2.61563238e-08, -4.06382943e-12, -3.30739466e+04, 42.2585328] - [22.3010712, 0.0228353062, -7.73563047e-06, 1.19365671e-09, -6.89722094e-14, -4.13407064e+04, -92.1482846] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OC-DOOH-A composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-4.71787956, 0.0963722654, -8.44994419e-05, 3.7084959e-08, -6.39906257e-12, -2.83656016e+04, 53.1581269] - [23.2181188, 0.0212380409, -7.10087806e-06, 1.08610144e-09, -6.23742333e-14, -3.68812122e+04, -93.0381675] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: C5H9OC-DOOH-B composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-3.31967698, 0.0928312807, -8.14721652e-05, 3.59633071e-08, -6.24713097e-12, -3.28520059e+04, 42.5342095] - [23.159202, 0.0211055768, -7.01494893e-06, 1.06850406e-09, -6.11803452e-14, -4.08758474e+04, -95.8608672] note: '\COMMENT: 8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OOH1-2O2' - name: CH3COCH2OCH2CH2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.46265398, 0.0531605978, -3.44158813e-05, 1.17106545e-08, -1.63587278e-12, -2.35149168e+04, 23.2544951] - [16.1915801, 0.0217259962, -7.18255818e-06, 1.08967551e-09, -6.22058703e-14, -2.83312411e+04, -50.6778787] note: '\COMMENT: 14' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETAA composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.55453432, 0.0648725206, -4.21449634e-05, 1.35396181e-08, -1.69771989e-12, -4.09936393e+04, 22.5509833] - [21.4062122, 0.0231814714, -7.94585296e-06, 1.23549697e-09, -7.17602293e-14, -4.77416322e+04, -79.4699242] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETAB composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-0.27664489, 0.0819422293, -6.36165752e-05, 2.46645924e-08, -3.82375149e-12, -4.21788557e+04, 33.5972645] - [25.4563544, 0.0201871439, -7.02056943e-06, 1.1029838e-09, -6.45487927e-14, -5.0866611e+04, -103.884759] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETAC composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1530.0, 5000.0] data: - [3.3836466, 0.0608702747, -3.15372777e-05, 4.94036887e-09, 4.82022927e-13, -4.3163856e+04, 17.4830999] - [23.6202007, 0.0216574723, -7.50493626e-06, 1.17597427e-09, -6.86855912e-14, -5.08399014e+04, -93.7964825] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETAD composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.55453432, 0.0648725206, -4.21449634e-05, 1.35396181e-08, -1.69771989e-12, -4.09936393e+04, 22.5509833] - [21.4062122, 0.0231814714, -7.94585296e-06, 1.23549697e-09, -7.17602293e-14, -4.77416322e+04, -79.4699242] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETCA composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.30504848, 0.061221247, -3.95733068e-05, 1.30417749e-08, -1.72022312e-12, -4.52388966e+04, 19.0774795] - [19.9169154, 0.0237975805, -8.01511093e-06, 1.2314006e-09, -7.09187874e-14, -5.1116936e+04, -70.5780003] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETCB composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.499341353, 0.0779929244, -6.02225926e-05, 2.34360987e-08, -3.65044242e-12, -4.64243747e+04, 29.3525587] - [24.3081284, 0.0203116947, -6.88557448e-06, 1.06413626e-09, -6.15901378e-14, -5.43890101e+04, -97.62414] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETCD composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-0.283543507, 0.0806299025, -6.46191514e-05, 2.62468255e-08, -4.26140982e-12, -4.3048617e+04, 35.1463538] - [23.7898908, 0.0204031709, -6.8416801e-06, 1.04954951e-09, -6.04313994e-14, -5.08956742e+04, -92.5390969] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETDA composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.31890291, 0.070840807, -4.98675222e-05, 1.76320223e-08, -2.48535036e-12, -4.07142424e+04, 27.8334474] - [22.3252658, 0.0223009872, -7.62390887e-06, 1.18364958e-09, -6.86862585e-14, -4.7995421e+04, -85.0606082] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETDB composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [2.45036196, 0.0683213847, -4.82822981e-05, 1.73840001e-08, -2.52418883e-12, -4.51554184e+04, 18.4815016] - [22.2545164, 0.0221858094, -7.54539826e-06, 1.16735178e-09, -6.75734913e-14, -5.19970461e+04, -87.8431657] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETDC composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-2.47013912, 0.0930872396, -8.13203099e-05, 3.57768012e-08, -6.26400503e-12, -4.06868372e+04, 43.8329357] - [25.7459735, 0.0195157132, -6.70259887e-06, 1.0449338e-09, -6.08454008e-14, -4.96555982e+04, -104.885682] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5KETAAO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1670.0, 5000.0] data: - [6.20340512, 0.0378488938, -8.21632367e-06, -4.45998794e-09, 1.6910444e-12, -2.33706795e+04, 3.88282175] - [15.4491093, 0.0258830088, -9.38194545e-06, 1.51919963e-09, -9.08764412e-14, -2.73128942e+04, -48.934913] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETABO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1680.0, 5000.0] data: - [2.44492593, 0.053998822, -2.76353434e-05, 5.14986988e-09, -2.28548561e-14, -2.42538749e+04, 19.1347808] - [17.4003757, 0.0243634015, -8.89217693e-06, 1.4467295e-09, -8.68336325e-14, -2.96359315e+04, -62.6150618] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETACO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [3.17102493, 0.0552252992, -3.48045866e-05, 1.07470812e-08, -1.26264879e-12, -2.54634549e+04, 16.0763592] - [18.775982, 0.0209363794, -7.11851372e-06, 1.10072541e-09, -6.36812526e-14, -3.1056092e+04, -68.4256552] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETADO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1670.0, 5000.0] data: - [6.20340512, 0.0378488938, -8.21632367e-06, -4.45998794e-09, 1.6910444e-12, -2.33706795e+04, 3.88282175] - [15.4491093, 0.0258830088, -9.38194545e-06, 1.51919963e-09, -9.08764412e-14, -2.73128942e+04, -48.934913] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETCAO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1514.0, 5000.0] data: - [4.75737279, 0.0452905574, -2.0952073e-05, 2.65371883e-09, 4.60703138e-13, -2.73333149e+04, 10.2325004] - [17.2485932, 0.0216326796, -7.22890702e-06, 1.10467817e-09, -6.33813429e-14, -3.21371394e+04, -58.664329] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETCBO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1510.0, 5000.0] data: - [4.60922258, 0.0463105317, -1.85546802e-05, -2.86158793e-10, 1.27532426e-12, -2.87895902e+04, 7.87701574] - [19.3742496, 0.0206425485, -7.06983683e-06, 1.09902869e-09, -6.38342204e-14, -3.47003768e+04, -74.3848166] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETCDO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1489.0, 5000.0] data: - [7.66113508, 0.0331212888, -2.76253288e-06, -8.32131128e-09, 2.78275744e-12, -2.68823428e+04, -4.11946991] - [17.8986194, 0.0213374499, -7.19313241e-06, 1.10668165e-09, -6.38266549e-14, -3.16063716e+04, -63.3320448] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETDAO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1485.0, 5000.0] data: - [2.77854914, 0.0549042648, -3.12957279e-05, 7.33340136e-09, -3.35699979e-13, -2.28103088e+04, 18.949965] - [19.583565, 0.0202788959, -6.90312559e-06, 1.06869517e-09, -6.18931202e-14, -2.89934666e+04, -72.7514739] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETDBO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1519.0, 5000.0] data: - [5.2102834, 0.0444018385, -1.51327339e-05, -2.59536762e-09, 1.79445594e-12, -2.6463977e+04, 5.32661738] - [20.06692, 0.0202402238, -6.97500713e-06, 1.0890229e-09, -6.34524956e-14, -3.25858999e+04, -78.0517736] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: IC5KETDCO composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [1.74667514, 0.0615641942, -4.06488995e-05, 1.31250854e-08, -1.65755406e-12, -2.40252952e+04, 22.6218438] - [20.6749614, 0.0201791491, -7.04935407e-06, 1.11015087e-09, -6.50552099e-14, -3.08738095e+04, -80.0272702] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: AC5H10OH composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.23496772, 0.0548298602, -2.85379159e-05, 6.14801654e-09, -2.41162327e-13, -1.70643706e+04, 28.4296007] - [16.4350382, 0.024873226, -8.43959366e-06, 1.3032247e-09, -7.53261177e-14, -2.28956938e+04, -55.1681478] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1' - name: BC5H10OH composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [2.16094248, 0.0526897228, -2.56800949e-05, 4.72180512e-09, -1.32098054e-14, -1.93564411e+04, 20.7680728] - [16.9551854, 0.0250397308, -8.62897621e-06, 1.34632322e-09, -7.837702e-14, -2.52556374e+04, -61.2549178] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1' - name: CC5H10OH composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [-1.66278849, 0.0747656913, -6.14804272e-05, 2.69357912e-08, -4.78920793e-12, -1.61297989e+04, 37.5225406] - [17.6376123, 0.0233184854, -7.78464125e-06, 1.18857749e-09, -6.81463457e-14, -2.21964329e+04, -63.8737345] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1' - name: AO2C5H10OH composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [1.20882689, 0.0778602587, -6.16377315e-05, 2.60506873e-08, -4.52025263e-12, -3.66524607e+04, 26.4078764] - [21.9522107, 0.0248781991, -8.44297007e-06, 1.30371698e-09, -7.53469325e-14, -4.34404184e+04, -83.4515565] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 524.2 diameter: 5.649 dipole: 1.67 polarizability: 10.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: BO2C5H10OH composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.71004906, 0.0728069687, -5.37414655e-05, 2.08815586e-08, -3.34176454e-12, -3.802765e+04, 18.5552934] - [22.8865971, 0.0240778073, -8.16957904e-06, 1.26165301e-09, -7.29326115e-14, -4.48764864e+04, -89.2415513] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 524.2 diameter: 5.649 dipole: 1.67 polarizability: 10.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: CO2C5H10OH composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [-0.13959852, 0.083973294, -7.03813054e-05, 3.103275e-08, -5.52297544e-12, -3.42801244e+04, 33.8677944] - [22.2413769, 0.0243138793, -8.17987283e-06, 1.25568258e-09, -7.22730962e-14, -4.13059915e+04, -83.6980772] note: '\COMMENT: 17/8/15' transport: model: gas geometry: nonlinear well-depth: 524.2 diameter: 5.649 dipole: 1.67 polarizability: 10.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: IC3H5COCH3 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [1.54292407, 0.05054323, -3.42434122e-05, 1.25252368e-08, -1.95302231e-12, -2.12702785e+04, 19.9855884] - [14.9935813, 0.0197788403, -6.78313207e-06, 1.0548123e-09, -6.12614698e-14, -2.60877929e+04, -52.6202086] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 485.716 diameter: 5.327 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC3H5COCH2 composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.42097745, 0.0534336638, -4.21903633e-05, 1.76937615e-08, -3.0607529e-12, 691.08298, 19.952206] - [16.2814836, 0.0163492954, -5.64820836e-06, 8.82756224e-10, -5.14522209e-14, -4286.50692, -59.1075528] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 482.331 diameter: 5.306 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC3H4COCH3 composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [0.948806278, 0.0517869173, -3.7486762e-05, 1.40294881e-08, -2.14698694e-12, -3105.53556, 22.6479362] - [16.0405803, 0.0162938876, -5.4927504e-06, 8.4544204e-10, -4.87866397e-14, -8309.72832, -58.3003416] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 482.331 diameter: 5.306 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC5H12 composition: {C: 5, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-1.61700908, 0.0668962508, -4.6539479e-05, 1.75637406e-08, -2.80513304e-12, -2.03922408e+04, 32.7016966] - [15.8024165, 0.0258962455, -8.80211277e-06, 1.36051024e-09, -7.86804753e-14, -2.648767e+04, -60.8691324] note: |- <007_C5_002_IC5H12_PYROSPEC> \COMMENT: 17/8/15 transport: model: gas geometry: nonlinear well-depth: 382.1 diameter: 5.548 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H11 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.9492856, 0.0181073731, 6.68860873e-05, -1.00235748e-07, 4.15206813e-11, 3662.73889, 8.273376] - [5.08406032, 0.0421379229, -2.03412961e-05, 4.79474664e-09, -4.47755102e-13, 2724.54719, 2.40747107] note: '\AUTHOR: KPS/JP !\COMMENT: [CCC(C)[CH2]_[WB97XD_6-31+GDP-GEOM_00005]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 440.735 diameter: 5.041 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H11 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [9.66169151, -0.0202193129, 1.53098529e-04, -1.81343515e-07, 6.93980157e-11, 1011.72352, -9.75413731] - [2.59577842, 0.0451506324, -2.17595407e-05, 5.07313884e-09, -4.64601159e-13, 1047.04699, 16.4413201] note: '\AUTHOR: KPS/JP !\COMMENT: [CC[C](C)C_[WB97XD_6-31+GDP-GEOM_00005]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 440.735 diameter: 5.041 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H11 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.23169554, 1.43721119e-03, 1.028738e-04, -1.33451945e-07, 5.28550187e-11, 2017.80601, -1.19474241] - [4.3062824, 0.0427347483, -2.03817528e-05, 4.71595987e-09, -4.29456661e-13, 1494.55395, 6.60868582] note: '\AUTHOR: KPS/JP !\COMMENT: [C[CH]C(C)C_[WB97XD_6-31+GDP-GEOM_00006]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 440.735 diameter: 5.041 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: DC5H11 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.74610757, 0.0141279554, 7.68277838e-05, -1.10963748e-07, 4.5626893e-11, 3125.38493, 3.61499326] - [5.46744191, 0.0417341051, -2.01273602e-05, 4.73013658e-09, -4.3933191e-13, 2209.13086, -0.636702237] note: '\AUTHOR: KPS/JP !\COMMENT: [[CH2]CC(C)C_[WB97XD_6-31+GDP-GEOM_00017]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 440.735 diameter: 5.041 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H11O2H composition: {C: 5, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2019.0, 5000.0] data: - [0.355225748, 0.0691131421, -3.61242956e-05, 6.97537323e-09, -9.54855674e-14, -3.23388889e+04, 26.110934] - [20.1975284, 0.0297380281, -1.09930813e-05, 1.80338361e-09, -1.08851734e-13, -3.95165952e+04, -82.3753662] note: |- <007_C5_003_NEOC5H12_LTOXID> \COMMENT: 9/8/14 transport: model: gas geometry: nonlinear well-depth: 549.783 diameter: 5.717 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H11O2 composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1682.0, 5000.0] data: - [1.08144664, 0.0633534647, -3.11938784e-05, 4.88883786e-09, 2.48584189e-13, -1.56455031e+04, 23.2475108] - [19.3713105, 0.0282612571, -1.0467011e-05, 1.71917414e-09, -1.03854375e-13, -2.23544131e+04, -77.1662358] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H11O composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [11.1399567, 9.95551445e-03, 4.37547263e-05, -3.60663886e-08, 8.13722634e-12, -1.57739963e+04, -25.4644054] - [14.7920426, 0.0360239861, -1.44548775e-05, 2.47285304e-09, -1.52828569e-13, -2.12880602e+04, -58.6605592] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 495.769 diameter: 5.39 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H10OOH composition: {C: 5, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1686.0, 5000.0] data: - [0.726388728, 0.0654763558, -3.46433563e-05, 6.82220142e-09, -1.22217205e-13, -7615.22056, 27.7840799] - [19.8216577, 0.0274351153, -1.017638e-05, 1.67311287e-09, -1.01142157e-13, -1.44846637e+04, -76.5499851] note: '\COMMENT: 9/8/14' transport: model: gas geometry: nonlinear well-depth: 546.691 diameter: 5.698 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEO-C5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1465.0, 5000.0] data: - [-5.80125483, 0.0719986445, -4.12060995e-05, 8.52947622e-09, 2.15532151e-14, -1.85918283e+04, 51.3449073] - [18.8696363, 0.0218446364, -7.48656898e-06, 1.1657418e-09, -6.78305009e-14, -2.76538327e+04, -83.3848438] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 492.434 diameter: 5.369 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H10OOH-O2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 2038.0, 5000.0] data: - [2.12490773, 0.07515481, -4.39349794e-05, 1.09212325e-08, -8.06703541e-13, -2.57458785e+04, 24.716526] - [24.3460937, 0.0284840536, -1.05961421e-05, 1.74545495e-09, -1.05654571e-13, -3.35348323e+04, -95.8566184] note: '\COMMENT: 914' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H9Q2 composition: {C: 5, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 2050.0, 5000.0] data: - [1.90419491, 0.0768023849, -4.67666506e-05, 1.25175307e-08, -1.11211508e-12, -1.77393477e+04, 27.5076242] - [24.8112747, 0.0276461534, -1.03017544e-05, 1.6988489e-09, -1.02912689e-13, -2.56663214e+04, -96.4118626] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 639.455 diameter: 6.23 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5KET composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.99299705, 0.0663799852, -4.41434233e-05, 1.47656228e-08, -1.97164356e-12, -4.31727732e+04, 23.0090729] - [21.1457411, 0.0234263362, -8.03514708e-06, 1.24990645e-09, -7.26173329e-14, -4.99812693e+04, -80.4502172] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 591.463 diameter: 5.959 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5KETOX composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1677.0, 5000.0] data: - [3.76958673, 0.0484037082, -2.22215659e-05, 2.9825147e-09, 2.9806495e-13, -2.5299397e+04, 12.7918996] - [16.2834087, 0.0247667618, -8.89982283e-06, 1.43325482e-09, -8.54232652e-14, -2.99100005e+04, -56.0198008] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 540.467 diameter: 5.661 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5KEJOL composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.30298806, 0.0584132694, -3.81961088e-05, 1.24622441e-08, -1.59437417e-12, -3.28976593e+04, 25.9154966] - [17.8858167, 0.0212423369, -7.21947714e-06, 1.11609095e-09, -6.45625691e-14, -3.87680922e+04, -63.6233643] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 540.467 diameter: 5.661 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IC4H6Q2-II composition: {C: 4, H: 8, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [0.216408482, 0.0825572149, -7.64540445e-05, 3.58211787e-08, -6.67718658e-12, -2.05694845e+04, 33.6943223] - [25.0360805, 0.0160230197, -5.70704966e-06, 9.10412038e-10, -5.38294659e-14, -2.84196401e+04, -96.7186452] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 597.176 diameter: 5.992 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H9O-OOH composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1429.0, 5000.0] data: - [-4.33879286, 0.0823095013, -5.24634537e-05, 1.40859094e-08, -1.00626405e-12, -2.87630624e+04, 50.4065995] - [23.4301312, 0.02264738, -7.84730788e-06, 1.22994662e-09, -7.18633905e-14, -3.86378493e+04, -100.093171] note: '\COMMENT: 9/14' transport: model: gas geometry: nonlinear well-depth: 524.2 diameter: 5.649 dipole: 1.67 polarizability: 10.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: NEOC5H12 composition: {C: 5, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1459.0, 5000.0] data: - [0.860482114, 0.0463444251, 2.26557531e-06, -1.91739545e-08, 6.0729152e-12, -2.24020628e+04, 17.823595] - [21.3410465, 0.0232500105, -8.36387815e-06, 1.34306692e-09, -7.97752777e-14, -3.18056043e+04, -100.649903] note: |- <007_C5_003_NEOC5H12_PYROSPEC> \COMMENT: 9/ 8/14 transport: model: gas geometry: nonlinear well-depth: 444.347 diameter: 5.064 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NEOC5H11 composition: {C: 5, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [9.68072098, 7.07718151e-03, 4.53301778e-05, -3.61952123e-08, 8.06654396e-12, 1051.16941, -19.4358274] - [11.7983312, 0.0359579648, -1.44108662e-05, 2.46307665e-09, -1.52118262e-13, -3861.01387, -44.1297337] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 440.735 diameter: 5.041 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H81-2 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.71236212, 8.93701088e-03, 6.58093976e-05, -9.19674851e-08, 3.73535619e-11, 1.44657677e+04, 2.6639109] - [4.64348492, 0.0343849985, -1.68140472e-05, 4.00773292e-09, -3.7732162e-13, 1.39041715e+04, 3.35216937] note: |- <007_C5_004_C5H10-1C5H10-2_LTOXID> \AUTHOR: KPS/YS !\COMMENT: [12C5H8] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20] transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: C5H81-3 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.04984587, 0.0150138236, 6.82395372e-05, -1.07020603e-07, 4.60261713e-11, 7116.37471, 8.56394457] - [6.8396737, 0.0312295067, -1.4913234e-05, 3.47246715e-09, -3.19638795e-13, 5582.19016, -10.5913717] note: '\AUTHOR: KPS/YS !\COMMENT: [TRANS_13C5H8] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H8D14 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.28538772, 9.02478938e-03, 6.74295537e-05, -9.42123503e-08, 3.8231846e-11, 1.03625123e+04, 4.79068416] - [4.62582074, 0.0340878566, -1.64583391e-05, 3.86075298e-09, -3.56864733e-13, 9652.64295, 3.18383391] note: '\AUTHOR: KPS/YS !\COMMENT: [14C5H8] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: C5H82-3 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.47289995, 4.62100238e-03, 6.95992428e-05, -9.03978685e-08, 3.53259001e-11, 1.34219805e+04, -0.446197388] - [3.89235191, 0.0351432627, -1.70608744e-05, 4.01911173e-09, -3.72675201e-13, 1.31635741e+04, 7.63971228] note: '\AUTHOR: KPS/YS !\COMMENT: [23C5H8] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: C5H8-1 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.71837234, 0.0223012845, 3.7280173e-05, -6.60052789e-08, 2.86681872e-11, 1.50279698e+04, 10.7614107] - [5.43543877, 0.0330341711, -1.58717011e-05, 3.70583385e-09, -3.41004265e-13, 1.40358116e+04, -1.241353] note: '\AUTHOR: KPS/YS !\COMMENT: [P20] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: C5H8-2 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.04096763, 8.61887858e-03, 6.27338967e-05, -8.53015032e-08, 3.3968893e-11, 1.2752575e+04, 1.84524671] - [4.13150249, 0.0355276772, -1.73157909e-05, 4.1004648e-09, -3.82720841e-13, 1.24107008e+04, 6.93865723] note: '\AUTHOR: KPS/YS !\COMMENT: [2C5H8] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: CH3CYC3H3CH3-3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.44596539, 4.79409129e-03, 8.91045953e-05, -1.19443874e-07, 4.78304305e-11, 2.56638465e+04, 2.97872202] - [4.18593807, 0.0380585349, -1.8447433e-05, 4.33452267e-09, -4.00354785e-13, 2.48438858e+04, 2.99248355] note: '\AUTHOR: KPS/YS !\COMMENT: [W5] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CH3CYC3H3CH3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.97920638, 4.14855018e-04, 9.94320184e-05, -1.29505807e-07, 5.13859038e-11, 2.39522859e+04, 2.67107816] - [3.83359167, 0.0387421725, -1.89529862e-05, 4.50572129e-09, -4.22323145e-13, 2.32546733e+04, 6.63919144] note: '\AUTHOR: KPS/YS !\COMMENT: [W20] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CH2CYC3H4CH3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.13920534, 0.0247916518, 4.49228226e-05, -7.9573436e-08, 3.47586812e-11, 1.98725161e+04, 13.0492684] - [5.88150228, 0.035617505, -1.70887764e-05, 3.99851847e-09, -3.69824285e-13, 1.85205381e+04, -4.78909316] note: '\AUTHOR: KPS/YS !\COMMENT: [W13] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CYC3H4C2H5-1 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.67982921, 1.16688962e-03, 1.02666407e-04, -1.36756098e-07, 5.50852561e-11, 2.49541785e+04, 5.25001164] - [4.51905853, 0.0377033279, -1.82851876e-05, 4.30421038e-09, -3.9912528e-13, 2.39957274e+04, 4.05868298] note: '\AUTHOR: KPS/YS !\COMMENT: [W21] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CYC3H4C2H5-2 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.8847873, 0.0137172566, 7.77824297e-05, -1.16058007e-07, 4.87483585e-11, 2.64426046e+04, 11.6711574] - [5.57500334, 0.0362586952, -1.74749733e-05, 4.0946255e-09, -3.78526221e-13, 2.50213557e+04, -2.68633492] note: '\AUTHOR: KPS/YS !\COMMENT: [W9] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CYC3H5CHCH3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.77241034, 3.63841604e-03, 1.0025573e-04, -1.36267903e-07, 5.53297495e-11, 2.02785217e+04, 9.92870678] - [3.84172241, 0.0390356382, -1.94156469e-05, 4.72063177e-09, -4.53941919e-13, 1.93106623e+04, 7.74588244] note: '\AUTHOR: KPS/YS !\COMMENT: [W6] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CYC4H6-2-CH3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.47165391, 4.48910564e-03, 1.03310435e-04, -1.41769187e-07, 5.78159164e-11, 2.12763472e+04, 9.05640062] - [4.3027562, 0.0391504819, -1.93282619e-05, 4.62906668e-09, -4.36118582e-13, 2.00449661e+04, 2.64466797] note: '\AUTHOR: KPS/YS !\COMMENT: [W16] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CYC4H6-3-CH3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.36816442, 4.67264504e-03, 1.04149257e-04, -1.43410832e-07, 5.8596076e-11, 2.11306997e+04, 8.98933394] - [4.42085895, 0.0390582211, -1.92884961e-05, 4.62015303e-09, -4.3542631e-13, 1.98296891e+04, 1.37284758] note: '\AUTHOR: KPS/YS !\COMMENT: [W17] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CYC5H9 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.27483378, -4.50306342e-03, 1.32964007e-04, -1.74300238e-07, 6.9982441e-11, 1.07966515e+04, 8.67590892] - [2.97303094, 0.0416889555, -2.07873998e-05, 5.0196424e-09, -4.76248584e-13, 9514.68168, 6.19350779] note: '\AUTHOR: KPS/YS !\COMMENT: [W15] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CH2CYC3H3CH3 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.0511053, 0.0174641523, 5.88784494e-05, -9.20823765e-08, 3.89140532e-11, 1.74105997e+04, 13.246207] - [4.66392031, 0.0349633314, -1.70741376e-05, 4.05073501e-09, -3.78465356e-13, 1.61909501e+04, 0.361149306] note: '\AUTHOR: KPS/YS !\COMMENT: [P13] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: CYC3H3-1C2H5 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.72857923, 1.95405229e-03, 8.81525829e-05, -1.16898543e-07, 4.68307058e-11, 2.39383077e+04, 3.30639737] - [3.76878236, 0.0360603652, -1.80519905e-05, 4.41837395e-09, -4.28153753e-13, 2.33690153e+04, 7.2159109] note: '\AUTHOR: KPS/YS !\COMMENT: [P17] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: CYC3H3-3C2H5 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.84942708, 0.0146948816, 6.12596085e-05, -9.25767175e-08, 3.87054717e-11, 2.57608698e+04, 11.4402122] - [4.83014953, 0.0342385844, -1.67551928e-05, 3.99578192e-09, -3.76651663e-13, 2.46865296e+04, 1.70901721] note: '\AUTHOR: KPS/YS !\COMMENT: [P18] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: CYC3H4CHCH3 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.55662587, 5.79259265e-03, 8.58843028e-05, -1.18150238e-07, 4.80317972e-11, 1.70869317e+04, 6.8079214] - [4.22502724, 0.0355268326, -1.738267e-05, 4.1331013e-09, -3.87210901e-13, 1.60867014e+04, 2.3414089] note: '\AUTHOR: KPS/YS !\COMMENT: [P9] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: CYC3H5CHCH2 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.41743271, 2.01440702e-03, 9.40935901e-05, -1.26253625e-07, 5.09083715e-11, 1.27339565e+04, 3.51686362] - [4.89638198, 0.0343772033, -1.66543636e-05, 3.92614967e-09, -3.65195595e-13, 1.16993632e+04, -0.447531518] note: '\AUTHOR: KPS/YS !\COMMENT: [P8] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_02_25_14_43_11]' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: C5H7-13-2 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.48621778, 0.0187295094, 3.62694754e-05, -6.07569532e-08, 2.57845074e-11, 3.1505408e+04, 7.06278679] - [5.46013952, 0.0309922767, -1.52407882e-05, 3.64465682e-09, -3.43528e-13, 3.06953951e+04, -1.10765621] note: '\AUTHOR: KPS/YS !\COMMENT: [2C5H7] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7 COOPTIMA' - name: C5H7-13-3 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.19435761, 0.0194803565, 3.56919961e-05, -6.09873391e-08, 2.60726694e-11, 3.19424884e+04, 8.58476245] - [5.7227355, 0.0301851468, -1.45368606e-05, 3.3921187e-09, -3.11099727e-13, 3.0986557e+04, -2.42713683] note: '\AUTHOR: KPS/YS !\COMMENT: [3C5H7] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7 COOPTIMA' - name: CVCCJCVC composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [2.85573896, 0.019846387, 4.89861925e-05, -8.24914232e-08, 3.56995236e-11, 2.21298963e+04, 13.214161] - [5.86851076, 0.0308634054, -1.50886736e-05, 3.59004361e-09, -3.36867228e-13, 2.06538155e+04, -6.26163911] note: '\AUTHOR: KPS/YS !\COMMENT: [5C5H7] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_01_10_15_10_20]' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H7-14-1 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.5880744, 0.0177508472, 3.74788593e-05, -6.20787698e-08, 2.63721141e-11, 3.99346169e+04, 8.55155292] - [5.57502457, 0.0300860935, -1.47413716e-05, 3.52436964e-09, -3.32990916e-13, 3.91270234e+04, 0.317374896] note: '\AUTHOR: KPS/YS !\COMMENT: [C5H7-14-1] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//0K[CBS-APNO/G3/G4]] GENERATED ON [2019_06_17_12_48_00]' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7 COOPTIMA' - name: C5H7-14-1O2 composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1055.84, 5000.0] data: - [1.07314642, 0.0567133235, -3.85050187e-05, 8.93750687e-09, 8.54262791e-13, 1.89293383e+04, 27.9906351] - [13.3339782, 0.0230087817, -8.72859209e-06, 1.56914009e-09, -1.08105988e-13, 1.56298397e+04, -35.1911745] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: CVCCVCCOJ composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1665.0, 5000.0] data: - [1.90894428, 0.0519545086, -3.14520834e-05, 7.88109403e-09, -5.51243426e-13, 1.60756909e+04, 16.8752049] - [18.4798895, 0.0169205741, -6.38125084e-06, 1.06059607e-09, -6.45951684e-14, 1.03312927e+04, -72.9016935] note: '\COMMENT: 6/ 3/19' transport: model: gas geometry: nonlinear well-depth: 390.189 diameter: 5.456 polarizability: 9.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: COOPTIMA' - name: CVCCVCCOO composition: {C: 5, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-2.29214376, 0.0784173713, -7.14623941e-05, 3.29890494e-08, -6.00608537e-12, -1176.1257, 41.1318745] - [19.7014187, 0.0174498816, -5.88564251e-06, 9.05410614e-10, -5.22009221e-14, -7791.01446, -73.4775134] note: '\COMMENT: 6/ 3/19' transport: model: gas geometry: nonlinear well-depth: 428.737 diameter: 5.766 polarizability: 10.37 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: COOPTIMA' - name: CVCCVCCVO composition: {C: 5, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.68197134, 0.0660378564, -6.5507948e-05, 3.43065232e-08, -7.27907398e-12, -5371.738, 32.8440452] - [16.268299, 0.0143327751, -4.97440692e-06, 7.79901086e-10, -4.5558768e-14, -1.07808971e+04, -60.4089377] note: '\COMMENT: 7/31/17 THERM' transport: model: gas geometry: nonlinear well-depth: 387.787 diameter: 5.436 polarizability: 9.46 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: COOPTIMA' - name: CVCC(OJ)CVC composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1683.0, 5000.0] data: - [10.8557866, 0.0136153694, 2.55063284e-05, -2.43031286e-08, 5.65047483e-12, 1.52685889e+04, -25.8550326] - [17.3416264, 0.0227019148, -9.67982933e-06, 1.73070741e-09, -1.10484606e-13, 1.07362546e+04, -69.3078801] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 390.189 diameter: 5.456 polarizability: 9.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: COOPTIMA' - name: CVCC(OO)CVC composition: {C: 5, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1409.58, 5000.0] data: - [1.20025536, 0.066405105, -5.67468243e-05, 2.61978267e-08, -5.04966199e-12, 2396.22558, 24.4657338] - [13.5788679, 0.0283332124, -1.19841277e-05, 2.29641247e-09, -1.63907461e-13, -866.740451, -38.6049843] note: '\COMMENT: 201810' transport: model: gas geometry: nonlinear well-depth: 428.737 diameter: 5.766 polarizability: 10.37 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: COOPTIMA' - name: C5H9O1-3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [2.45310693, 0.0525270826, -3.3550602e-05, 1.06156518e-08, -1.28945649e-12, 924.132016, 17.2176744] - [17.015929, 0.0199601639, -6.70700016e-06, 1.02886842e-09, -5.91938016e-14, -4217.38235, -61.4046081] note: '\COMMENT: 4/ 3/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9O2-1 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1475.0, 5000.0] data: - [3.23639358, 0.0473206072, -1.39196825e-05, -5.92408707e-09, 2.87110459e-12, 2525.64124, 12.6917806] - [22.3842351, 0.017364609, -6.25665509e-06, 1.00576087e-09, -5.97844843e-14, -5435.75175, -95.1141327] note: '\COMMENT: 8/28/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9O1-3' - name: C5H9O2-4 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.73688691, 0.0491498151, -2.84055838e-05, 7.6217358e-09, -6.73709304e-13, -157.394756, 16.0872362] - [16.2392024, 0.0206163491, -6.93203743e-06, 1.06381647e-09, -6.12201833e-14, -5099.57939, -57.4137607] note: '\COMMENT: 4/ 3/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H91-1O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.65319286, 0.0627924203, -4.50282313e-05, 1.66848477e-08, -2.53104389e-12, 1113.42147, 24.0100658] - [19.7091859, 0.0205012319, -7.04812188e-06, 1.09809115e-09, -6.38675351e-14, -5143.04415, -72.9172944] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2019-03-28' - name: C5H91-2O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.63216207, 0.0614801794, -4.7297691e-05, 1.92848649e-08, -3.18907367e-12, -1665.34089, 25.2092937] - [17.6459095, 0.0202890674, -6.55903595e-06, 9.79834775e-10, -5.53279763e-14, -6770.2615, -59.3209227] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H91-3O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.01030677, 0.0580659419, -3.87799974e-05, 1.32968323e-08, -1.84795665e-12, 987.017739, 23.83499] - [18.0833628, 0.0214507648, -7.27996039e-06, 1.12428772e-09, -6.49877372e-14, -4671.75613, -62.7892157] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H91-4O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [2.2195494, 0.0621013922, -4.74489091e-05, 1.92358731e-08, -3.19437834e-12, -427.290248, 20.3810748] - [18.729982, 0.0205857431, -6.91180037e-06, 1.05955777e-09, -6.0924861e-14, -5848.47027, -67.2128182] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H91-5O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.9084353, 0.0596163111, -4.14055613e-05, 1.51165309e-08, -2.29065727e-12, 1753.39446, 23.792965] - [18.3500355, 0.0214696853, -7.33958171e-06, 1.13903063e-09, -6.60632613e-14, -4009.06372, -64.6448628] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92-1O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.658513602, 0.0627595489, -4.49230615e-05, 1.67944681e-08, -2.57799119e-12, 1898.49569, 30.3660465] - [18.1657732, 0.0212944106, -7.21021262e-06, 1.11200906e-09, -6.42243782e-14, -4113.01909, -63.4379275] note: '\COMMENT: DONG 20190910, CALCULATED WITH THERM 9/10/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92-2O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.88858345, 0.0581604479, -4.20107728e-05, 1.60829907e-08, -2.50946628e-12, -2742.14087, 24.2129835] - [17.0464547, 0.0207267261, -6.69716885e-06, 1.00028104e-09, -5.64800035e-14, -7731.41007, -56.3544058] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92-3O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.88858345, 0.0581604479, -4.20107728e-05, 1.60829907e-08, -2.50946628e-12, -2742.14087, 24.2129835] - [17.0464547, 0.0207267261, -6.69716885e-06, 1.00028104e-09, -5.64800035e-14, -7731.41007, -56.3544058] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92-4O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [1.8222721, 0.0567240866, -3.66019813e-05, 1.21298371e-08, -1.64377918e-12, -524.779258, 24.9074825] - [17.7187169, 0.0215580572, -7.2811384e-06, 1.12142433e-09, -6.47186407e-14, -6261.99231, -61.1995154] note: '\COMMENT: H-1KCAL/MOL 17/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92-5O2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.13518287, 0.0564287285, -3.63828677e-05, 1.21131986e-08, -1.6589453e-12, 681.532783, 22.9414412] - [17.6492895, 0.022033901, -7.52747658e-06, 1.16766758e-09, -6.77029661e-14, -4923.89226, -61.0885285] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H91OO2-3 composition: {H: 9, C: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.8520508, 0.0736471223, -5.59226496e-05, 2.19718883e-08, -3.51098709e-12, 8999.35902, 35.74932] - [19.316242, 0.0220654814, -7.49050929e-06, 1.15751577e-09, -6.69532897e-14, 1900.03996, -77.1172527] note: 'REFIT\COMMENT: [C]YCC(CC)OO, REF: Sun, Xiaohui, et al. Physical Chemistry Chemical Physics 21.20 (2019): 10693-10705.' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H91OO2-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 898.11, 5000.0] data: - [1.23152163, 0.0423472006, 4.11321423e-05, -9.38469105e-08, 4.33040659e-11, 2125.14864, 23.2992877] - [17.6610707, 0.0188425008, -2.56795129e-06, 1.71252638e-10, -8.6681735e-15, -2829.10133, -65.3502659] note: |- C5H91OO2-3 C 5H 9O 2 100.000 5000.000 1676.420 1 !\COMMENT: +1.51881946E+01+2.84194314E-02-1.13635709E-05+2.01352398E-09-1.33558327E-13 2 +7.51805748E+03-5.29316048E+01+7.93378985E-01+6.27662170E-02-4.20960335E-05 3 +1.42350688E-08-1.95613629E-12+1.23443773E+04+2.39521991E+01+0.00000000E+00 4 \COMMENT: transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H91OO2-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 901.14, 5000.0] data: - [1.37069301, 0.0379777706, 5.39685242e-05, -1.0655151e-07, 4.75935678e-11, 2649.09764, 21.9426973] - [17.4316703, 0.0193441221, -2.6680295e-06, 1.95245977e-10, -1.11722128e-14, -2383.58373, -65.7334165] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92OO1-3 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 900.67, 5000.0] data: - [1.33673042, 0.0437011406, 2.78282133e-05, -7.29273848e-08, 3.40055798e-11, 2009.06347, 24.2689702] - [14.7446118, 0.0239210864, -5.45685067e-06, 7.3034446e-10, -4.62649539e-14, -2019.0915, -47.9677062] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92OO1-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1323.0, 5000.0] data: - [-7.01460111, 0.090955325, -7.96726057e-05, 3.36283275e-08, -5.55782842e-12, 2171.43084, 58.891236] - [11.1159317, 0.0277990424, -8.84166949e-06, 1.0255428e-09, -2.62652391e-14, -730.4046, -28.9285435] note: '\COMMENT: DONG 20190730, CALCULATED IN THERM 17/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92OO1-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 909.9, 5000.0] data: - [1.41695393, 7.22367283e-03, 1.94596971e-04, -2.91043402e-07, 1.2224334e-10, 4241.93901, 25.7447222] - [35.3634597, -0.0127545312, 1.44510947e-05, -2.93242332e-09, 1.87683787e-13, -7286.17048, -164.224137] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92OO3-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1772.69, 5000.0] data: - [1.0839123, 0.0598275981, -3.74021681e-05, 1.15832157e-08, -1.46540926e-12, 1.07013128e+04, 23.2102787] - [14.0737205, 0.0305165757, -1.25999532e-05, 2.2556687e-09, -1.4995518e-13, 6095.94315, -46.8946473] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H92OO3-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 900.67, 5000.0] data: - [1.33673042, 0.0437011406, 2.78282133e-05, -7.29273848e-08, 3.40055798e-11, 2009.06347, 24.2689702] - [14.7446118, 0.0239210864, -5.45685067e-06, 7.3034446e-10, -4.62649539e-14, -2019.0915, -47.9677062] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H93OO1-2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1677.17, 5000.0] data: - [1.46640798, 0.0578534418, -3.51318161e-05, 1.06413809e-08, -1.35355608e-12, 1.22022222e+04, 22.8512073] - [10.6413115, 0.0359715317, -1.55613927e-05, 2.86222108e-09, -1.93987508e-13, 9124.65337, -26.1567961] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H93OO2-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 901.18, 5000.0] data: - [1.32802693, 0.04159299, 3.85420922e-05, -8.73572331e-08, 3.9955808e-11, 490.946743, 22.5690121] - [16.1696261, 0.0214497398, -4.05133997e-06, 4.64374119e-10, -2.88673533e-14, -4041.10109, -57.7923033] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H93OO2-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 904.26, 5000.0] data: - [1.46737731, 0.0372208935, 5.13909042e-05, -1.00083569e-07, 4.42576827e-11, 1014.88818, 21.9049591] - [15.941221, 0.0219497222, -4.15049555e-06, 4.88153446e-10, -3.13538891e-14, -3596.01677, -57.4879375] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9O1-2O-3 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 875.32, 5000.0] data: - [0.926780414, 0.0584984296, -1.63087501e-05, -2.72740218e-08, 1.81709494e-11, -1.10780907e+04, 24.4491571] - [14.1362028, 0.025447659, -6.47608423e-06, 8.84967809e-10, -5.28490926e-14, -1.4436934e+04, -43.4965645] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9O1-2O-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 875.32, 5000.0] data: - [0.926780414, 0.0584984296, -1.63087501e-05, -2.72740218e-08, 1.81709494e-11, -1.10780907e+04, 24.4491571] - [14.1362028, 0.025447659, -6.47608423e-06, 8.84967809e-10, -5.28490926e-14, -1.4436934e+04, -43.4965645] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9O2-3O-1 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 865.27, 5000.0] data: - [1.12551785, 0.0597491505, -3.44994028e-05, 2.80103484e-09, 4.49499282e-12, -1.16505312e+04, 24.0953209] - [9.51436481, 0.0336515901, -1.1243967e-05, 1.82328726e-09, -1.16932368e-13, -1.35770245e+04, -17.9055182] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9O2-3O-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 881.43, 5000.0] data: - [0.911947821, 0.0564701069, -5.91347976e-06, -4.12247789e-08, 2.38825093e-11, -1.25959473e+04, 23.4638667] - [15.5696817, 0.0229607966, -5.06115186e-06, 6.166888e-10, -3.5254767e-14, -1.64621607e+04, -52.6750057] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9O2-3O-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 865.27, 5000.0] data: - [1.12551785, 0.0597491505, -3.44994028e-05, 2.80103484e-09, 4.49499282e-12, -1.16505312e+04, 24.0953209] - [9.51436481, 0.0336515901, -1.1243967e-05, 1.82328726e-09, -1.16932368e-13, -1.35770245e+04, -17.9055182] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH3-1 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.94263371, 0.0613188821, -4.38272074e-05, 1.60803075e-08, -2.39248816e-12, 1.36145917e+04, 24.2768815] - [19.4686224, 0.020081683, -6.85931458e-06, 1.06402642e-09, -6.16981135e-14, 7591.89001, -69.685423] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH3-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [3.08637785, 0.0541554749, -3.39845474e-05, 1.0574863e-08, -1.27805452e-12, 7435.85305, 20.4662692] - [18.2405763, 0.0209679558, -7.12987625e-06, 1.10255816e-09, -6.37906628e-14, 1971.75216, -61.6714209] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH3-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.61265986, 0.060484801, -4.28470077e-05, 1.57528946e-08, -2.36498323e-12, 9021.33529, 27.4469255] - [18.4445429, 0.0207877189, -7.06601326e-06, 1.09240285e-09, -6.31914711e-14, 3236.17432, -62.7777026] note: '\COMMENT: 29/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH4-1 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.47204835, 0.0631014409, -4.80788382e-05, 1.89973851e-08, -3.05000928e-12, 1.21715787e+04, 19.499458] - [20.2914865, 0.0192937549, -6.56776485e-06, 1.0164548e-09, -5.88445107e-14, 6238.54494, -75.3648566] note: '\COMMENT: DONG 20190730, CALCULATED IN THERM 30/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH4-2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.73107005, 0.0616562937, -4.73630542e-05, 1.91387001e-08, -3.15653005e-12, 1.03553524e+04, 18.4971659] - [19.5109019, 0.0196552629, -6.62600222e-06, 1.01863747e-09, -5.86924463e-14, 4834.09477, -70.5819712] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH4-3 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1433.7, 5000.0] data: - [0.232336882, 0.0751361306, -6.12582855e-05, 2.52371941e-08, -4.17584432e-12, -2786.80656, 26.173377] - [17.2605465, 0.027627297, -1.15520335e-05, 2.12372426e-09, -1.454221e-13, -7669.43408, -62.1123048] note: '\COMMENT: DONG 20200113, COPIED FROM RMG' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH4-5 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.39767382, 0.0629101759, -4.95058155e-05, 2.05676901e-08, -3.48080215e-12, 7466.11406, 21.2233953] - [19.2549804, 0.0198145557, -6.66715995e-06, 1.02355146e-09, -5.89151344e-14, 2005.93421, -67.9528005] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH5-2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.44212953, 0.0590754338, -4.11673486e-05, 1.49131737e-08, -2.22686307e-12, 1.25325347e+04, 21.8053914] - [19.140273, 0.0205187885, -7.04422765e-06, 1.09637615e-09, -6.37206365e-14, 6672.22755, -68.0608392] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH5-3 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.585967039, 0.0658477217, -4.97094581e-05, 1.97122283e-08, -3.21301126e-12, 1930.40669, 29.3372534] - [18.9860228, 0.0209708109, -7.17720297e-06, 1.11474151e-09, -6.46932158e-14, -4278.59194, -68.8240161] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81OOH5-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [4.39108882, 0.0515528463, -3.1866308e-05, 9.97312569e-09, -1.25974191e-12, 7930.10141, 14.0216198] - [18.5969465, 0.0208956982, -7.15436145e-06, 1.11140275e-09, -6.45050316e-14, 2707.84184, -63.2289388] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H82OOH1-3 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.22555493, 0.0620134574, -4.4400833e-05, 1.64398443e-08, -2.48557619e-12, 1.26745908e+04, 28.2383155] - [18.9070944, 0.0204030983, -6.93887667e-06, 1.07342424e-09, -6.21304617e-14, 6584.51017, -66.5813255] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H82OOH1-4 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1273.94, 5000.0] data: - [0.732094434, 0.0723725604, -5.94513163e-05, 2.5824173e-08, -4.68619509e-12, -2763.8875, 24.2774011] - [12.5187806, 0.0353639951, -1.58756492e-05, 3.02057783e-09, -2.11186563e-13, -5766.99709, -35.4402869] note: '\COMMENT: RMG' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H82OOH4-2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.82934513, 0.0540700733, -3.31698253e-05, 9.94930703e-09, -1.13791373e-12, 1.06858969e+04, 20.72242] - [18.0975882, 0.0212286528, -7.25032338e-06, 1.12451608e-09, -6.51962948e-14, 5108.70303, -62.2658286] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H82OOH5-2 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.63669876, 0.0560265584, -3.63387202e-05, 1.20268933e-08, -1.6207559e-12, 1.14655972e+04, 21.1034933] - [18.4438756, 0.0210849834, -7.23402169e-06, 1.12543328e-09, -6.53897225e-14, 5753.91202, -64.5342769] note: '\COMMENT: 22/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H82OOH5-3 composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.63669876, 0.0560265584, -3.63387202e-05, 1.20268933e-08, -1.6207559e-12, 1.14655972e+04, 21.1034933] - [18.4438756, 0.0210849834, -7.23402169e-06, 1.12543328e-09, -6.53897225e-14, 5753.91202, -64.5342769] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H81-3,4OOH composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.13682527, 0.0754856587, -5.6342007e-05, 2.16204409e-08, -3.36053914e-12, -2.77680681e+04, 27.0602704] - [23.8289371, 0.0231145958, -7.8940432e-06, 1.22446194e-09, -7.09998378e-14, -3.50772101e+04, -88.7455916] note: '\COMMENT: THERM 4/27/20' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8OH1KET2-1' - name: C5H81O-3-4OOH composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [3.41252713, 0.0689518822, -5.64052643e-05, 2.38599696e-08, -4.0413775e-12, -1.13039337e+04, 15.9466984] - [22.2637031, 0.0195194865, -6.50502835e-06, 9.92213023e-10, -5.68541987e-14, -1.7217742e+04, -83.2228024] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H8CHO-1O2' - name: C5H81-3,5OOH composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.37208823, 0.0726705177, -4.7124757e-05, 1.40216117e-08, -1.44937673e-12, -2.62605278e+04, 24.8288553] - [25.6364889, 0.022219552, -7.73091675e-06, 1.2144846e-09, -7.10556154e-14, -3.46036102e+04, -101.287863] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8OH1KET2-1' - name: C5H81O-3-5OOH composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.25837209, 0.0658928128, -4.9635524e-05, 1.93325188e-08, -3.05177268e-12, -9150.186, 18.6065838] - [21.826846, 0.0204547256, -6.94986916e-06, 1.07418493e-09, -6.21285216e-14, -1.53403816e+04, -80.2972582] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H8CHO-1O2' - name: C5H82-1,4OOH composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.40072249, 0.0775526049, -5.89239657e-05, 2.30639037e-08, -3.65667918e-12, -2.62162429e+04, 29.6032264] - [23.632932, 0.0232347584, -7.92563372e-06, 1.22839633e-09, -7.11895339e-14, -3.36422259e+04, -88.8566321] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8OH1KET2-1' - name: C5H82O-4-1OOH composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.6329135, 0.0662384215, -4.90238785e-05, 1.84552849e-08, -2.77422397e-12, -9098.62048, 22.2937702] - [21.5944937, 0.020274893, -6.80963286e-06, 1.04455433e-09, -6.01024349e-14, -1.54107365e+04, -78.7708967] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H8CHO-1O2' - name: C5H82-4,5OOH composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.72439889, 0.0693492345, -4.29536446e-05, 1.1983291e-08, -1.09131603e-12, -2.73581377e+04, 23.3316517] - [24.5610766, 0.0230422718, -7.99355281e-06, 1.25318839e-09, -7.32136982e-14, -3.53154409e+04, -95.4526834] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8OH1KET2-1' - name: C5H82O-4-5OOH composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.23108922, 0.0594632351, -3.73082515e-05, 1.12611792e-08, -1.26741154e-12, -1.00572762e+04, 19.8868556] - [20.670172, 0.021698212, -7.43755757e-06, 1.15650802e-09, -6.71752859e-14, -1.63705072e+04, -74.7583793] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: PC4H8CHO-1O2' - name: C5H81O2-4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-5.49035838, 0.0756811251, -6.74161101e-05, 3.10595881e-08, -5.66277131e-12, -5321.78474, 52.2408713] - [14.1708331, 0.02002816, -6.58786548e-06, 9.95503876e-10, -5.66558452e-14, -1.11018813e+04, -49.772375] note: '\COMMENT: 7/22/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H81O3-4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-5.98234079, 0.081497772, -7.51420995e-05, 3.49936793e-08, -6.392827e-12, -4456.8497, 53.5846077] - [16.3871962, 0.018188332, -6.05689377e-06, 9.23451295e-10, -5.28997384e-14, -1.10194514e+04, -62.4617165] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H81O3-5 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-6.51150222, 0.0816061701, -7.66438529e-05, 3.65501449e-08, -6.80044183e-12, -3141.02243, 56.2989462] - [14.6291649, 0.0192307945, -6.22709299e-06, 9.30605835e-10, -5.25400852e-14, -9067.49882, -52.4325671] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H81O4-5 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1450.0, 5000.0] data: - [-3.53217224, 0.0731250288, -6.55898905e-05, 2.96519232e-08, -5.23080606e-12, -2886.59098, 42.6772854] - [16.2618415, 0.0170872996, -5.42630368e-06, 8.00123271e-10, -4.47479751e-14, -8580.34658, -59.8137263] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H82O1-4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-6.25547999, 0.0813579346, -7.0251318e-05, 3.04457257e-08, -5.22022722e-12, -1.47210346e+04, 51.1328645] - [17.7500839, 0.018169317, -6.20820342e-06, 9.63518029e-10, -5.58987391e-14, -2.22224033e+04, -75.0605429] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H82O2-4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-4.80361223, 0.0705382577, -5.97376452e-05, 2.65185511e-08, -4.72096332e-12, -6439.29629, 49.2564267] - [13.6455323, 0.0203925, -6.7866231e-06, 1.03392944e-09, -5.91863329e-14, -1.20968482e+04, -47.2485917] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H82O3-5 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-5.20767061, 0.0698326827, -5.72294939e-05, 2.47936383e-08, -4.34406457e-12, -4303.37449, 52.613088] - [13.0137182, 0.0214280807, -7.15937364e-06, 1.09366106e-09, -6.27248354e-14, -1.00180766e+04, -43.1233222] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H82O4-5 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [-4.19764019, 0.0686553367, -5.42294004e-05, 2.16850333e-08, -3.43354941e-12, -3657.02455, 47.0664588] - [15.4008302, 0.0188745365, -6.264599e-06, 9.53199937e-10, -5.4534424e-14, -9905.42664, -56.5042963] note: '\COMMENT: 7/17/19' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8O, COOPTIMA' - name: C5H81OOH3-4O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.92540483, 0.0694778467, -5.09822031e-05, 1.92091671e-08, -2.93096209e-12, -1.1085438e+04, 23.8991492] - [22.8685218, 0.0218075534, -7.44293374e-06, 1.15399056e-09, -6.689324e-14, -1.78533719e+04, -82.7395852] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H81OOH3-5O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.52557049, 0.0680662934, -4.72696927e-05, 1.67052342e-08, -2.3933787e-12, -8908.44303, 27.5865091] - [22.4268642, 0.0225516382, -7.78085526e-06, 1.21517138e-09, -7.07960089e-14, -1.59066513e+04, -79.6239058] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H81OOH4-3O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.92540483, 0.0694778467, -5.09822031e-05, 1.92091671e-08, -2.93096209e-12, -1.1085438e+04, 23.8991492] - [22.8685218, 0.0218075534, -7.44293374e-06, 1.15399056e-09, -6.689324e-14, -1.78533719e+04, -82.7395852] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H81OOH4-5O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [3.3326593, 0.0738012191, -6.04926059e-05, 2.57964439e-08, -4.43901183e-12, -1.05422002e+04, 20.3955527] - [23.7543703, 0.0208162724, -7.04755078e-06, 1.08665909e-09, -6.2743934e-14, -1.7067814e+04, -87.3429546] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H81OOH5-3O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.52557049, 0.0680662934, -4.72696927e-05, 1.67052342e-08, -2.3933787e-12, -8908.44303, 27.5865091] - [22.4268642, 0.0225516382, -7.78085526e-06, 1.21517138e-09, -7.07960089e-14, -1.59066513e+04, -79.6239058] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H81OOH5-4O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [3.3326593, 0.0738012191, -6.04926059e-05, 2.57964439e-08, -4.43901183e-12, -1.05422002e+04, 20.3955527] - [23.7543703, 0.0208162724, -7.04755078e-06, 1.08665909e-09, -6.2743934e-14, -1.7067814e+04, -87.3429546] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H82OOH4-1O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.12865331, 0.0718025934, -5.39499807e-05, 2.08795105e-08, -3.27415376e-12, -9020.73494, 29.2423873] - [22.6909574, 0.0218790101, -7.45090364e-06, 1.15356577e-09, -6.68030939e-14, -1.59191884e+04, -80.4293764] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H82OOH5-1O2 composition: {C: 5, H: 9, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.787345, 0.0743400432, -5.78231291e-05, 2.32946431e-08, -3.81423691e-12, -8216.9512, 30.3206618] - [23.1293411, 0.0215984263, -7.37537545e-06, 1.14406585e-09, -6.63449359e-14, -1.53098411e+04, -83.2252314] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.235 diameter: 6.275 polarizability: 11.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: MBMOO, COOPTIMA' - name: C5H83OH1Q2 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.19205113, 0.0689973918, -4.86326919e-05, 1.76557445e-08, -2.59798526e-12, -3.51499302e+04, 31.1697127] - [20.5064667, 0.0235563682, -7.9890008e-06, 1.2332509e-09, -7.12657733e-14, -4.17790402e+04, -72.3672487] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: C5H84OH1Q2 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.17730762, 0.0761514839, -6.21488837e-05, 2.64592835e-08, -4.54152116e-12, -3.54914274e+04, 28.5655042] - [21.8856526, 0.0220888679, -7.41770302e-06, 1.13732618e-09, -6.54081017e-14, -4.20580767e+04, -80.5370822] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: C5H82OH2Q1 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-0.925819327, 0.0864460894, -8.15583644e-05, 3.94696418e-08, -7.46575135e-12, -3.85165133e+04, 37.5480119] - [21.0102886, 0.0210682262, -6.69848004e-06, 9.88549794e-10, -5.53197916e-14, -4.46424234e+04, -75.115464] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: C5H83OH2Q1 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.1334712, 0.0729176478, -5.65030735e-05, 2.30327079e-08, -3.82978974e-12, -3.64651343e+04, 29.4416108] - [20.9963464, 0.0229547324, -7.74077711e-06, 1.19029268e-09, -6.85947338e-14, -4.29790205e+04, -75.922271] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: C5H84OH2Q1 composition: {C: 5, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.659753422, 0.0772684459, -6.33283485e-05, 2.71246242e-08, -4.6904862e-12, -3.53826208e+04, 31.4093144] - [21.7022393, 0.0223079292, -7.5074344e-06, 1.15282168e-09, -6.63710497e-14, -4.20689389e+04, -79.472481] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC5KET12' - name: C5H81KET34 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [0.136257817, 0.0743819628, -6.04011655e-05, 2.47044651e-08, -4.05791655e-12, -2.85217369e+04, 33.1043652] - [23.3451759, 0.0171825995, -5.95976026e-06, 9.35115065e-10, -5.46894061e-14, -3.62326364e+04, -90.4035053] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H81KET35 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [3.93730518, 0.0520541507, -2.87543568e-05, 6.3774146e-09, -2.27792267e-13, -2.85504827e+04, 16.3591093] - [20.0213735, 0.0198024989, -6.80860205e-06, 1.06113421e-09, -6.17415996e-14, -3.46075061e+04, -71.8089473] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H81KET43 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 2049.0, 5000.0] data: - [2.39838666, 0.0645006231, -4.18286684e-05, 1.21335375e-08, -1.23929146e-12, -2.69599765e+04, 20.4991652] - [22.4947136, 0.0202078253, -7.60278592e-06, 1.2616554e-09, -7.67584583e-14, -3.37897794e+04, -87.776188] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H81KET45 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [-2.72714038, 0.0889220445, -7.77615451e-05, 3.35452058e-08, -5.74235466e-12, -2.5429713e+04, 46.4348163] - [26.0660543, 0.0157780418, -5.67209741e-06, 9.10451826e-10, -5.40647796e-14, -3.47731324e+04, -106.008858] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H81KET53 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.17460374, 0.0559292974, -3.40949933e-05, 9.20150807e-09, -7.46392081e-13, -2.59270517e+04, 20.7793562] - [20.4076477, 0.0192175516, -6.55134254e-06, 1.01530266e-09, -5.88464972e-14, -3.21465878e+04, -72.8297389] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H81KET54 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.889866504, 0.0804914891, -6.92350124e-05, 2.97784438e-08, -5.09409554e-12, -2.5107314e+04, 38.2340156] - [24.0926652, 0.0164721764, -5.69889917e-06, 8.9282035e-10, -5.21650602e-14, -3.31399226e+04, -93.8050599] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H82KET41 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.28231594, 0.0590229527, -4.02396009e-05, 1.40732853e-08, -2.01370267e-12, -2.83400757e+04, 24.9771745] - [19.2905215, 0.0204938324, -7.05912684e-06, 1.10121352e-09, -6.41059327e-14, -3.43808221e+04, -66.8175183] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H82KET51 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [-0.774237765, 0.074628426, -5.62360465e-05, 2.07373815e-08, -3.03505936e-12, -2.36857368e+04, 37.3517744] - [23.8875394, 0.0175817383, -6.28272521e-06, 1.00446288e-09, -5.94828235e-14, -3.22463965e+04, -95.201422] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H82KET45 composition: {C: 5, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [-0.0334855517, 0.0730438533, -5.80726066e-05, 2.33321305e-08, -3.77766035e-12, -2.73375474e+04, 35.2441518] - [22.6351674, 0.0178215217, -6.18537947e-06, 9.70673449e-10, -5.67675428e-14, -3.49417932e+04, -85.6312636] note: '\COMMENT: 19/19' transport: model: gas geometry: nonlinear well-depth: 462.137 diameter: 6.026 polarizability: 10.94 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3C(OO)CCVO, COOPTIMA' - name: C5H81KET34O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1370.0, 5000.0] data: - [4.23977425, 0.0429351016, -1.99200622e-05, 2.22230774e-09, 5.0129545e-13, -1.18284328e+04, 12.5231382] - [18.2227168, 0.0177511728, -6.24763175e-06, 9.88755574e-10, -5.81389086e-14, -1.74437274e+04, -65.2485105] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H81KET35O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1676.0, 5000.0] data: - [5.16331514, 0.0424783263, -1.88859443e-05, 1.62483502e-09, 5.43040775e-13, -9273.14055, 6.58155717] - [17.751509, 0.0196770886, -7.33680045e-06, 1.21029244e-09, -7.3330031e-14, -1.40228178e+04, -63.0146553] note: '\COMMENT: 17/19' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H81KET43O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1662.32, 5000.0] data: - [1.16764947, 0.054059053, -3.76151176e-05, 1.31364839e-08, -1.84659137e-12, -9690.38344, 28.8141213] - [14.4926425, 0.0219958313, -8.68310857e-06, 1.53355826e-09, -1.01622466e-13, -1.41205169e+04, -42.2433779] note: '\COMMENT: DONG 0113, RMG, CAN NOT BE CALCULATED WITH THERM' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H81KET45O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1999.71, 5000.0] data: - [1.15246095, 0.05489763, -3.59601463e-05, 1.07596152e-08, -1.25588082e-12, -5847.91215, 26.2679625] - [19.6071553, 0.0179837606, -8.27138345e-06, 1.52890715e-09, -1.01902249e-13, -1.32288939e+04, -75.5548492] note: '\COMMENT: DONG 0113, RMG' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H81KET53O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [4.33824049, 0.0435572078, -2.15633526e-05, 2.70817711e-09, 5.68365192e-13, -9264.96967, 11.5583856] - [18.4201409, 0.0163630637, -5.50735344e-06, 8.46623652e-10, -4.88072807e-14, -1.45635496e+04, -65.8217412] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H81KET54O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [3.22055592, 0.0485013605, -2.69047369e-05, 5.69816584e-09, -1.15357887e-13, -8405.29956, 17.7065164] - [19.2530208, 0.0168383232, -5.92518279e-06, 9.37701301e-10, -5.51390616e-14, -1.45031902e+04, -70.3716809] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H82KET41O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1574.0, 5000.0] data: - [6.09514044, 0.0362895459, -7.24982191e-06, -6.80771266e-09, 2.63726399e-12, -1.10842089e+04, 2.09702111] - [20.3719807, 0.0163346181, -5.85535637e-06, 9.38029472e-10, -5.56251418e-14, -1.7332027e+04, -79.2546147] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H82KET51O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [3.00883514, 0.0520057556, -2.55082146e-05, 3.23451819e-09, 4.81283277e-13, -6412.07716, 14.6810509] - [22.5297108, 0.0177935631, -7.12910714e-06, 1.21910145e-09, -7.53491624e-14, -1.44900714e+04, -94.4692658] note: '\COMMENT: 18/19' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C5H10OH21 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.46502426, 0.0648215982, -4.82040287e-05, 1.92150607e-08, -3.16465272e-12, -1.57518643e+04, 23.2232969] - [18.3853941, 0.022822578, -7.64460261e-06, 1.16996774e-09, -6.71948144e-14, -2.1380967e+04, -66.7708766] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH23' - name: C5H10OH22 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.65550008, 0.0606560822, -4.03444934e-05, 1.41445978e-08, -2.06350001e-12, -1.9422754e+04, 22.8770046] - [17.8871636, 0.0236146622, -7.99848515e-06, 1.23353515e-09, -7.12310497e-14, -2.51755088e+04, -64.6540197] note: '\COMMENT: 7/24/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH23' - name: C5H10OH23 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.57671537, 0.0611672776, -4.22201264e-05, 1.5483187e-08, -2.34663575e-12, -1.68613734e+04, 23.743813] - [17.5237468, 0.0233111605, -7.7625754e-06, 1.18336465e-09, -6.77794147e-14, -2.23230949e+04, -61.6589904] note: '\COMMENT: 8/ 8/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH25 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-0.611511496, 0.06857482, -5.07877147e-05, 1.97511236e-08, -3.1302597e-12, -1.5594874e+04, 34.3072707] - [17.877617, 0.0230096382, -7.66030672e-06, 1.16773561e-09, -6.68876794e-14, -2.17206124e+04, -64.0502519] note: '\COMMENT: 7/24/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH23' - name: C5H10OH32 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.57671537, 0.0611672776, -4.22201264e-05, 1.5483187e-08, -2.34663575e-12, -1.68613734e+04, 23.743813] - [17.5237468, 0.0233111605, -7.7625754e-06, 1.18336465e-09, -6.77794147e-14, -2.23230949e+04, -61.6589904] note: '\COMMENT: 3/28/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH23' - name: O2C5H10OH21 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.17115115, 0.0766730583, -5.83784836e-05, 2.33930002e-08, -3.83723947e-12, -3.37839415e+04, 29.4556811] - [22.1564894, 0.02464846, -8.35302027e-06, 1.28869916e-09, -7.44372437e-14, -4.0754415e+04, -82.1531298] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: O2C5H10OH23' - name: O2C5H10OH23 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [1.4829299, 0.0792100619, -6.45238925e-05, 2.75597603e-08, -4.74651399e-12, -3.59663215e+04, 26.0236189] - [22.5663309, 0.0236960784, -7.89320309e-06, 1.20343029e-09, -6.89316529e-14, -4.25964462e+04, -84.872963] note: '\COMMENT: 8/19' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2C5H10OH32 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [1.4829299, 0.0792100619, -6.45238925e-05, 2.75597603e-08, -4.74651399e-12, -3.59663215e+04, 26.0236189] - [22.5663309, 0.0236960784, -7.89320309e-06, 1.20343029e-09, -6.89316529e-14, -4.25964462e+04, -84.872963] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: O2C5H10OH23' - name: C5H10OOH2-1O composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.59931598, 0.0697303823, -4.81110105e-05, 1.66633403e-08, -2.2760564e-12, -2.43831559e+04, 16.4907485] - [23.5346179, 0.0234722862, -7.94776963e-06, 1.22562706e-09, -7.07764677e-14, -3.12413772e+04, -90.5213665] note: '\COMMENT: 4/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: C5H10OOH1-2O composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.2762658, 0.0741677471, -5.37102267e-05, 2.00876552e-08, -3.0656284e-12, -2.41478738e+04, 23.1073065] - [23.4744091, 0.0240289087, -8.24957196e-06, 1.28401429e-09, -7.4627689e-14, -3.14288055e+04, -90.4874276] note: '\COMMENT: 4/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: C5H10OOH2-3O composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1422.0, 5000.0] data: - [3.52101067, 0.0727990609, -5.45969132e-05, 2.10575994e-08, -3.25724347e-12, -2.64753038e+04, 15.3171528] - [23.7039661, 0.0228944277, -7.65396504e-06, 1.17004168e-09, -6.71498252e-14, -3.30935488e+04, -91.9037151] note: '\COMMENT: 4/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: C5H10OOH3-2O composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1422.0, 5000.0] data: - [3.52101067, 0.0727990609, -5.45969132e-05, 2.10575994e-08, -3.25724347e-12, -2.64753038e+04, 15.3171528] - [23.7039661, 0.0228944277, -7.65396504e-06, 1.17004168e-09, -6.71498252e-14, -3.30935488e+04, -91.9037151] note: '\COMMENT: 4/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10OH-1O2' - name: C5H9OH2-1 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.15379835, 0.0614754406, -4.76417883e-05, 1.94812837e-08, -3.26380194e-12, -2.88071871e+04, 22.2378076] - [17.9632769, 0.0196261013, -6.9455295e-06, 1.16998015e-09, -7.31076475e-14, -3.43975167e+04, -67.1427512] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9OH1-1' - name: C5H9OH2-2 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.0617565, 0.0599229234, -4.53382296e-05, 1.826474e-08, -3.03057217e-12, -2.98359947e+04, 22.8159483] - [17.3420529, 0.0198672053, -6.84827375e-06, 1.12853971e-09, -6.95367723e-14, -3.53067253e+04, -63.9342517] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9OH1-1' - name: C5H9OH2-3 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.136026247, 0.0618254995, -4.39977979e-05, 1.64952091e-08, -2.5308879e-12, -2.63259212e+04, 30.1555739] - [16.3202131, 0.0221187964, -7.33446788e-06, 1.11504811e-09, -6.37490605e-14, -3.18694826e+04, -57.6995691] note: '\COMMENT: 4/ 3/19' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9OH1-1' - name: C5H9OH3-1 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-0.400576532, 0.0651854571, -4.92465698e-05, 1.95952916e-08, -3.17430732e-12, -2.52486385e+04, 31.1853383] - [17.0524829, 0.0214807216, -7.1112154e-06, 1.07990418e-09, -6.16917578e-14, -3.09579957e+04, -61.4085679] note: '\COMMENT: 4/ 3/19' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9OH1-1' - name: C5H9OH3-2 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.0617565, 0.0599229234, -4.53382296e-05, 1.826474e-08, -3.03057217e-12, -2.98359947e+04, 22.8159483] - [17.3420529, 0.0198672053, -6.84827375e-06, 1.12853971e-09, -6.95367723e-14, -3.53067253e+04, -63.9342517] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9OH1-1' - name: C5H9OH1Q2-1 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.34789216, 0.0738707732, -5.34807426e-05, 1.97477739e-08, -2.94205883e-12, -2.91046004e+04, 23.7314926] - [23.7879334, 0.023216151, -7.94405983e-06, 1.2338479e-09, -7.16108087e-14, -3.64368316e+04, -91.1172296] note: '\COMMENT: 14/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1Q2-3 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [3.38964538, 0.0671053164, -4.47338908e-05, 1.51994925e-08, -2.08454402e-12, -2.74871659e+04, 21.2997831] - [22.281156, 0.0243747251, -8.31537329e-06, 1.28873434e-09, -7.46784781e-14, -3.41721221e+04, -80.6285061] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1Q2-4 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [4.25166981, 0.0596701942, -2.99605013e-05, 4.76080533e-09, 3.77099881e-13, -2.77160089e+04, 18.0710554] - [22.7388505, 0.0241642034, -8.28644892e-06, 1.28910803e-09, -7.4908651e-14, -3.48063231e+04, -83.7769305] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1Q2-5 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.10229114, 0.0782809522, -6.01916843e-05, 2.38463457e-08, -3.81365209e-12, -2.5822784e+04, 31.1713836] - [23.3109323, 0.0232800076, -7.89120678e-06, 1.21784538e-09, -7.03667105e-14, -3.31455192e+04, -86.8637379] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-2 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [3.01751654, 0.0713418814, -5.21779727e-05, 2.01906306e-08, -3.24039693e-12, -2.95765124e+04, 21.7313001] - [22.731438, 0.0241671483, -8.2810309e-06, 1.28714199e-09, -7.47347188e-14, -3.63460665e+04, -83.8051234] note: '\COMMENT: 11/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-3 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.88307039, 0.0721478341, -5.45452562e-05, 2.1904551e-08, -3.62040515e-12, -2.70079896e+04, 22.8460908] - [22.2535463, 0.0240987741, -8.15298926e-06, 1.25631105e-09, -7.25017354e-14, -3.34577645e+04, -80.1949324] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-4 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.94424495, 0.074859003, -5.94311826e-05, 2.49892506e-08, -4.28826961e-12, -2.59518218e+04, 20.3303632] - [22.9935717, 0.0234361206, -7.91684189e-06, 1.21866052e-09, -7.02774535e-14, -3.24527106e+04, -85.7123373] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-5 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.733259174, 0.0792443021, -6.26093305e-05, 2.59205837e-08, -4.36579803e-12, -2.57430863e+04, 33.2581561] - [22.5596118, 0.0239370202, -8.11998611e-06, 1.2536194e-09, -7.24472773e-14, -3.2866417e+04, -82.3875584] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-1 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [2.96765375, 0.0783999427, -6.55234377e-05, 2.85615321e-08, -5.00076173e-12, -2.80570049e+04, 19.4926067] - [24.0575423, 0.0222237573, -7.43296754e-06, 1.13649325e-09, -6.52307037e-14, -3.46335266e+04, -91.2246862] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-2 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [100.0, 874.32, 5000.0] data: - [-0.258909659, 0.0994934538, -1.14089482e-04, 7.52793928e-08, -2.06806086e-11, -3.17108929e+04, 32.0567609] - [11.6650946, 0.0449402847, -2.04952436e-05, 3.91267419e-09, -2.73869594e-13, -3.37959322e+04, -23.8679401] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-4 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.13721888, 0.0726007344, -5.65137257e-05, 2.32458223e-08, -3.88767363e-12, -2.95953181e+04, 20.0357208] - [22.2905151, 0.0235071339, -7.82793543e-06, 1.19319952e-09, -6.83331469e-14, -3.57584405e+04, -81.1934723] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-5 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [1.14210454, 0.0811957199, -6.77591321e-05, 2.9481524e-08, -5.15032874e-12, -2.79360371e+04, 29.413527] - [22.9611413, 0.0230732838, -7.70830762e-06, 1.17765675e-09, -6.75549644e-14, -3.4733475e+04, -85.1198609] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q2-1 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.2137808, 0.0774046098, -6.3439751e-05, 2.73404322e-08, -4.75451857e-12, -2.8146335e+04, 24.3747383] - [22.6751705, 0.0232312308, -7.74353614e-06, 1.18111227e-09, -6.76722598e-14, -3.45638686e+04, -83.1660032] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q2-3 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.27297674, 0.0740576699, -5.85396762e-05, 2.45053696e-08, -4.18785232e-12, -3.1748411e+04, 18.5751953] - [23.1097821, 0.0233043036, -7.86437407e-06, 1.2097672e-09, -6.97319372e-14, -3.81892064e+04, -86.3815551] note: '\COMMENT: 11/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q2-4 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.1305473, 0.0747954362, -6.0616176e-05, 2.59339982e-08, -4.4966442e-12, -3.01830587e+04, 19.7502894] - [23.1443893, 0.0224966393, -7.42729211e-06, 1.12607715e-09, -6.4264813e-14, -3.65418683e+04, -85.7072045] note: '\COMMENT: H-2KCAL/MOLE 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q2-5 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.27971551, 0.0771702173, -6.51698881e-05, 2.88934033e-08, -5.14069149e-12, -2.8134331e+04, 17.2224146] - [23.4233331, 0.0224619438, -7.44916802e-06, 1.13218704e-09, -6.47043544e-14, -3.43146595e+04, -88.1600115] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: CH3COCOHCH2 composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.859057199, 0.0569428355, -5.43753744e-05, 2.68751657e-08, -5.2291647e-12, -3.9790614e+04, 21.580851] - [15.3830086, 0.0141536476, -4.79752203e-06, 7.40059372e-10, -4.27362894e-14, -4.40165669e+04, -53.3915258] note: '\COMMENT: 3/20' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OC4H6O' - name: C5H9OH1O1-2 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-1.26972384, 0.0744551235, -5.68443223e-05, 2.20695095e-08, -3.4099448e-12, -4.18061985e+04, 35.4312588] - [19.9098964, 0.0218541357, -7.29500582e-06, 1.1142649e-09, -6.39205988e-14, -4.87036233e+04, -76.9621973] note: '\COMMENT: 14/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1O2-3 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-5.1844684, 0.0885578682, -7.37180591e-05, 3.08050676e-08, -5.08233556e-12, -3.81438044e+04, 53.7040013] - [20.7151252, 0.021327796, -7.15025965e-06, 1.09566151e-09, -6.30037967e-14, -4.62713503e+04, -82.6793359] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1O2-4 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-9.09006293, 0.101649227, -9.20563662e-05, 4.2003501e-08, -7.52658231e-12, -3.82958719e+04, 71.5010122] - [19.3090226, 0.0226533706, -7.54092262e-06, 1.14957147e-09, -6.58525186e-14, -4.67312437e+04, -76.257008] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1O2-5 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-10.8364908, 0.104994098, -9.64854758e-05, 4.4692769e-08, -8.09242048e-12, -4.59421002e+04, 80.5579412] - [17.6612188, 0.0236877377, -7.72845823e-06, 1.1616231e-09, -6.58696123e-14, -5.41684252e+04, -66.9313112] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O1-2 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-0.559193471, 0.0678019158, -4.58359905e-05, 1.53660013e-08, -2.00054784e-12, -4.13590931e+04, 32.3600218] - [18.9964469, 0.0230363276, -7.78922856e-06, 1.20014742e-09, -6.92668421e-14, -4.81393304e+04, -72.8172714] note: '\COMMENT: 11/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O1-3 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-9.09006293, 0.101649227, -9.20563662e-05, 4.2003501e-08, -7.52658231e-12, -3.82958719e+04, 71.5010122] - [19.3090226, 0.0226533706, -7.54092262e-06, 1.14957147e-09, -6.58525186e-14, -4.67312437e+04, -76.257008] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O1-4 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [-10.4820505, 0.108378869, -1.02919395e-04, 4.85988118e-08, -8.89148354e-12, -4.8176901e+04, 76.8311682] - [19.1152222, 0.022015092, -7.06383466e-06, 1.04944077e-09, -5.90168325e-14, -5.64870102e+04, -75.5984831] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O1-5 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1461.0, 5000.0] data: - [-8.77798521, 0.0946902923, -7.81353441e-05, 3.22657697e-08, -5.21797585e-12, -4.83807284e+04, 66.4894379] - [18.4435999, 0.023403851, -7.62971249e-06, 1.14680509e-09, -6.50516771e-14, -5.67759613e+04, -76.4901576] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O2-3 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-0.808043264, 0.0714724138, -5.3099299e-05, 2.01903738e-08, -3.0685745e-12, -4.34210828e+04, 32.0096122] - [19.180674, 0.0224310828, -7.48333452e-06, 1.1424464e-09, -6.55091716e-14, -5.0004872e+04, -74.3006786] note: '\COMMENT: 11/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O3-4 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1445.0, 5000.0] data: - [-3.85371941, 0.0889716896, -8.31241015e-05, 3.91259662e-08, -7.14556635e-12, -4.05195113e+04, 45.3909664] - [19.3571399, 0.0203302847, -6.34963572e-06, 9.24561219e-10, -5.12165973e-14, -4.69120286e+04, -73.7669702] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2O3-5 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-9.09006293, 0.101649227, -9.20563662e-05, 4.2003501e-08, -7.52658231e-12, -3.82958719e+04, 71.5010122] - [19.3090226, 0.0226533706, -7.54092262e-06, 1.14957147e-09, -6.58525186e-14, -4.67312437e+04, -76.257008] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3O1-2 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-5.1844684, 0.0885578682, -7.37180591e-05, 3.08050676e-08, -5.08233556e-12, -3.81438044e+04, 53.7040013] - [20.7151252, 0.021327796, -7.15025965e-06, 1.09566151e-09, -6.30037967e-14, -4.62713503e+04, -82.6793359] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3O2-3 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-0.808043264, 0.0714724138, -5.3099299e-05, 2.01903738e-08, -3.0685745e-12, -4.34210828e+04, 32.0096122] - [19.180674, 0.0224310828, -7.48333452e-06, 1.1424464e-09, -6.55091716e-14, -5.0004872e+04, -74.3006786] note: '\COMMENT: 11/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3O2-4 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-8.89239537, 0.10299828, -9.49576155e-05, 4.38282281e-08, -7.90288997e-12, -4.0420747e+04, 68.4404388] - [19.8283792, 0.0219084535, -7.22061294e-06, 1.09326675e-09, -6.23276891e-14, -4.88031192e+04, -80.51785] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3O2-5 composition: {C: 5, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [-10.4820505, 0.108378869, -1.02919395e-04, 4.85988118e-08, -8.89148354e-12, -4.8176901e+04, 76.8311682] - [19.1152222, 0.022015092, -7.06383466e-06, 1.04944077e-09, -5.90168325e-14, -5.64870102e+04, -75.5984831] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 468.18 diameter: 6.072 polarizability: 11.45 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1Q2-3O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.54155624, 0.0867682056, -6.86501115e-05, 2.79708096e-08, -4.59245399e-12, -4.59431626e+04, 27.0624325] - [27.2199086, 0.0246296759, -8.35712877e-06, 1.29066748e-09, -7.46126014e-14, -5.39810908e+04, -103.741857] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1Q2-4O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.54155624, 0.0867682056, -6.86501115e-05, 2.79708096e-08, -4.59245399e-12, -4.59431626e+04, 27.0624325] - [27.2199086, 0.0246296759, -8.35712877e-06, 1.29066748e-09, -7.46126014e-14, -5.39810908e+04, -103.741857] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH1Q2-5O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.18663648, 0.0853871944, -6.50895513e-05, 2.5593277e-08, -4.08641354e-12, -4.37798088e+04, 30.4904805] - [26.7874127, 0.025387729, -8.70380225e-06, 1.35355693e-09, -7.86266655e-14, -5.20267253e+04, -100.659737] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-3O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.57675878, 0.0905236856, -7.54777832e-05, 3.22196909e-08, -5.49190988e-12, -4.60732603e+04, 26.1910515] - [28.1785412, 0.0235694769, -7.93878476e-06, 1.22002236e-09, -7.02870618e-14, -5.41360173e+04, -108.579002] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-4O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.57675878, 0.0905236856, -7.54777832e-05, 3.22196909e-08, -5.49190988e-12, -4.60732603e+04, 26.1910515] - [28.1785412, 0.0235694769, -7.93878476e-06, 1.22002236e-09, -7.02870618e-14, -5.41360173e+04, -108.579002] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q1-5O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.24007022, 0.0871364898, -6.64306122e-05, 2.56412218e-08, -3.9713326e-12, -4.38668245e+04, 29.9046167] - [28.1949996, 0.0243166169, -8.36382002e-06, 1.30371738e-09, -7.58602899e-14, -5.25684278e+04, -108.556939] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-1O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.57675878, 0.0905236856, -7.54777832e-05, 3.22196909e-08, -5.49190988e-12, -4.60732603e+04, 26.1910515] - [28.1785412, 0.0235694769, -7.93878476e-06, 1.22002236e-09, -7.02870618e-14, -5.41360173e+04, -108.579002] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-4O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [3.03287586, 0.0920251338, -7.93243703e-05, 3.46901156e-08, -5.99630534e-12, -4.82697964e+04, 22.1573701] - [28.909671, 0.0223737417, -7.40554022e-06, 1.12469002e-09, -6.42612815e-14, -5.61653693e+04, -113.264564] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH2Q3-5O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.57675878, 0.0905236856, -7.54777832e-05, 3.22196909e-08, -5.49190988e-12, -4.60732603e+04, 26.1910515] - [28.1785412, 0.0235694769, -7.93878476e-06, 1.22002236e-09, -7.02870618e-14, -5.41360173e+04, -108.579002] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q2-1O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.57675878, 0.0905236856, -7.54777832e-05, 3.22196909e-08, -5.49190988e-12, -4.60732603e+04, 26.1910515] - [28.1785412, 0.0235694769, -7.93878476e-06, 1.22002236e-09, -7.02870618e-14, -5.41360173e+04, -108.579002] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q2-4O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [3.03287586, 0.0920251338, -7.93243703e-05, 3.46901156e-08, -5.99630534e-12, -4.82697964e+04, 22.1573701] - [28.909671, 0.0223737417, -7.40554022e-06, 1.12469002e-09, -6.42612815e-14, -5.61653693e+04, -113.264564] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H9OH3Q4-1O2 composition: {C: 5, H: 11, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.57675878, 0.0905236856, -7.54777832e-05, 3.22196909e-08, -5.49190988e-12, -4.60732603e+04, 26.1910515] - [28.1785412, 0.0235694769, -7.93878476e-06, 1.22002236e-09, -7.02870618e-14, -5.41360173e+04, -108.579002] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 528.073 diameter: 6.516 polarizability: 12.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH1KET2-3 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [2.44172046, 0.0773698292, -5.74306591e-05, 2.1556666e-08, -3.28001906e-12, -6.19994441e+04, 26.3400711] - [26.5156989, 0.0212210188, -7.34198593e-06, 1.1499892e-09, -6.71727026e-14, -7.03490878e+04, -102.956289] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH1KET2-4 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [2.1961126, 0.0729949018, -4.81492713e-05, 1.52328827e-08, -1.85004917e-12, -6.34677706e+04, 27.0587796] - [25.729964, 0.0221882573, -7.74148194e-06, 1.21917462e-09, -7.1476614e-14, -7.20389125e+04, -100.786575] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH1KET2-5 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1362.0, 5000.0] data: - [4.50933869, 0.0613556612, -3.19404933e-05, 5.84137976e-09, 1.16878612e-13, -6.17425531e+04, 17.8402071] - [24.6318446, 0.0228934413, -7.93560184e-06, 1.24444424e-09, -7.2746902e-14, -6.95590488e+04, -93.2229664] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH2KET1-3 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.81828794, 0.0796636551, -6.03983857e-05, 2.31661609e-08, -3.58270872e-12, -6.20131243e+04, 28.0079478] - [26.0073068, 0.0219295605, -7.63412611e-06, 1.19953195e-09, -7.01855241e-14, -7.02415454e+04, -101.385341] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH2KET1-4 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.81828794, 0.0796636551, -6.03983857e-05, 2.31661609e-08, -3.58270872e-12, -6.20131243e+04, 28.0079478] - [26.0073068, 0.0219295605, -7.63412611e-06, 1.19953195e-09, -7.01855241e-14, -7.02415454e+04, -101.385341] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH2KET1-5 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.30867609, 0.0785094156, -5.73076662e-05, 2.11504287e-08, -3.16681654e-12, -5.98102498e+04, 32.2676216] - [25.4257398, 0.0226911835, -7.95703472e-06, 1.25627921e-09, -7.37487415e-14, -6.82324122e+04, -97.4340728] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH2KET3-1 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.67262039, 0.0704298347, -4.66408413e-05, 1.50167009e-08, -1.85355414e-12, -6.3755333e+04, 25.7379916] - [24.0223147, 0.0231048019, -7.92937628e-06, 1.23436557e-09, -7.17651904e-14, -7.13545081e+04, -89.711247] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH2KET3-4 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-1.046326, 0.0922303882, -7.73514752e-05, 3.27034785e-08, -5.53465196e-12, -6.37347067e+04, 42.1313909] - [27.3999676, 0.0204073095, -7.04876747e-06, 1.10301974e-09, -6.43925327e-14, -7.30115003e+04, -108.634172] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH2KET3-5 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.67262039, 0.0704298347, -4.66408413e-05, 1.50167009e-08, -1.85355414e-12, -6.3755333e+04, 25.7379916] - [24.0223147, 0.0231048019, -7.92937628e-06, 1.23436557e-09, -7.17651904e-14, -7.13545081e+04, -89.711247] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH3KET2-1 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-1.50223875, 0.0943188759, -8.03243043e-05, 3.4424206e-08, -5.88938492e-12, -6.14692759e+04, 45.4066342] - [27.4983143, 0.0202793808, -6.99505452e-06, 1.09365541e-09, -6.38081652e-14, -7.08388259e+04, -107.995919] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH3KET2-4 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.62291307, 0.0764919613, -6.0220797e-05, 2.48633207e-08, -4.18880944e-12, -6.58761243e+04, 24.1713245] - [23.8770733, 0.0230617393, -7.87125135e-06, 1.22027793e-09, -7.07261061e-14, -7.28755456e+04, -88.6283963] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C5H8OH3KET2-5 composition: {C: 5, H: 10, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [2.25143837, 0.0737098762, -5.2427174e-05, 1.91138536e-08, -2.85028185e-12, -6.36766897e+04, 27.9564578] - [23.9938849, 0.0235597022, -8.17703245e-06, 1.28211604e-09, -7.4902366e-14, -7.13028313e+04, -89.0610645] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 497.114 diameter: 6.289 polarizability: 11.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: IC6D3 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.46932745, 0.0651169119, -3.90470828e-05, 1.16822072e-08, -1.3788989e-12, -1.0272735e+04, 29.3282834] - [17.2910901, 0.0273390384, -9.33634788e-06, 1.4478138e-09, -8.39256365e-14, -1.68542605e+04, -67.4423636] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: COOPTIMA' - name: IC6D3-2 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [0.0199366847, 0.0583749136, -3.08388249e-05, 6.92388211e-09, -3.60162828e-13, 6375.07923, 26.3689044] - [16.3991884, 0.0260813732, -8.9271905e-06, 1.38657582e-09, -8.04681497e-14, 67.1050324, -63.7524141] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: KZ' - name: IC6D3-2O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [4.9192871, 0.0524205841, -2.32170605e-05, 2.89250453e-09, 3.76995132e-13, -5917.46856, 5.05842854] - [20.2095421, 0.025688215, -8.95199188e-06, 1.40724505e-09, -8.23541164e-14, -1.22535474e+04, -80.4625768] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: KZ' - name: I3C6D1 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.28061255, 0.0697935486, -4.59082978e-05, 1.57564454e-08, -2.24229481e-12, -8857.10162, 34.1707239] - [17.7667979, 0.0269756406, -9.21989087e-06, 1.43055518e-09, -8.29577133e-14, -1.56836997e+04, -68.7930377] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 485.857 diameter: 5.328 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: KZ' - name: I3C6D1-3 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [-0.543272512, 0.0635261882, -3.84755357e-05, 1.1111223e-08, -1.16714536e-12, 7294.60409, 30.9831599] - [17.9450895, 0.0241816489, -8.15643147e-06, 1.25534181e-09, -7.24184612e-14, 524.649176, -69.6176883] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: KZ' - name: I3C6D1-3O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [2.39169991, 0.0652692776, -4.09431423e-05, 1.21625236e-08, -1.30140435e-12, -4267.23511, 18.1850542] - [21.8759437, 0.0230094771, -7.7616513e-06, 1.19472056e-09, -6.89294471e-14, -1.12728406e+04, -87.4691903] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: KZ' - name: C5H10-1 composition: {C: 5, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.29669123, -6.61181039e-04, 1.02370104e-04, -1.31781286e-07, 5.21484493e-11, -5288.97818, -3.22097598] - [4.80571242, 0.0393322437, -1.86770756e-05, 4.30209091e-09, -3.9019387e-13, -5958.76737, 2.28979639] note: |- <007_C5_004_C5H10-1C5H10-2_PYROSPEC> \AUTHOR: KPS/JP !\COMMENT: [C5H10-1_[WB97XD_6-31+GD-GEOM_00018]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36] transport: model: gas geometry: nonlinear well-depth: 386.2 diameter: 5.489 dipole: 0.4 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10-2 composition: {C: 5, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.38890629, 5.17821802e-03, 8.38243423e-05, -1.08917745e-07, 4.2636487e-11, -6506.31935, 0.431672439] - [3.20177642, 0.0419399771, -2.04073772e-05, 4.82552052e-09, -4.49688453e-13, -6774.74387, 10.6588082] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H10-2_[WB97XD_6-31+GD-GEOM_00005]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H91-1 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.33717043, 0.0125910913, 6.55534406e-05, -9.47082812e-08, 3.88653602e-11, 2.4491447e+04, 6.27176932] - [5.05920235, 0.0364736061, -1.76644591e-05, 4.15548041e-09, -3.85048342e-13, 2.37015989e+04, 2.7763549] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-11_[WB97XD_6-31+GD-GEOM_00033]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: C5H91-2 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.6638262, 3.15486786e-03, 8.76777048e-05, -1.16766675e-07, 4.6846209e-11, 2.25877099e+04, 1.11607791] - [5.16601511, 0.0359353868, -1.71053381e-05, 3.93526759e-09, -3.55399257e-13, 2.18877783e+04, 2.64001388] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-12_[WB97XD_6-31+GD-GEOM_00016]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: C5H91-3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.92813299, 0.0107601889, 7.53109763e-05, -1.06704866e-07, 4.35756334e-11, 1.13259646e+04, 7.30957998] - [4.58009725, 0.0378909114, -1.8676163e-05, 4.50631744e-09, -4.31097589e-13, 1.04362358e+04, 3.50786106] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-13_[WB97XD_6-31+GD-GEOM_00021]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H91-4 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.04080013, -3.24769017e-03, 1.02690615e-04, -1.30532374e-07, 5.13323955e-11, 1.80839371e+04, 1.54411064] - [3.7485791, 0.0380727038, -1.8472963e-05, 4.33400847e-09, -3.9858161e-13, 1.77334204e+04, 11.5246465] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-14_[WB97XD_6-31+GD-GEOM_00027]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H91-5 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.22285748, 7.33114839e-04, 9.44776346e-05, -1.25088414e-07, 5.03063153e-11, 1.9403131e+04, -0.566988623] - [5.26984301, 0.0361772106, -1.75518655e-05, 4.14065007e-09, -3.84330867e-13, 1.88081273e+04, 3.09091826] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-15_[WB97XD_6-31+GD-GEOM_00045]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H92-2 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.04396007, 1.56957396e-03, 8.38906304e-05, -1.06558814e-07, 4.13801325e-11, 2.15980465e+04, -1.34787842] - [3.5088208, 0.0388526391, -1.92439706e-05, 4.65337749e-09, -4.45384245e-13, 2.14319089e+04, 10.7418825] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-22_[WB97XD_6-31+GD-GEOM_00001]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: C5H92-3 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.44219247, -1.86130682e-03, 9.37623697e-05, -1.17957718e-07, 4.59402002e-11, 2.16738085e+04, -2.88122479] - [3.66126945, 0.038504388, -1.89566189e-05, 4.54794306e-09, -4.31244914e-13, 2.14927539e+04, 9.98790637] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-23_[WB97XD_6-31+GD-GEOM_00004]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: C5H92-4 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.45118476, -6.34795939e-03, 1.10654308e-04, -1.37728518e-07, 5.36321402e-11, 9697.82654, -3.80301707] - [3.50856731, 0.0393554954, -1.94327955e-05, 4.67381006e-09, -4.43922581e-13, 9365.71475, 8.82328906] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-24_[WB97XD_6-31+GD-GEOM_00001]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H92-5 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.25185352, 1.65230845e-03, 8.4675525e-05, -1.090008e-07, 4.2801378e-11, 1.79879662e+04, -1.01299452] - [3.93599627, 0.0382388853, -1.89453375e-05, 4.59117331e-09, -4.40452868e-13, 1.78011953e+04, 10.0624567] note: '\AUTHOR: KPS/JP !\COMMENT: [C5H9-25_[WB97XD_6-31+GD-GEOM_00029]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_03_28_08_38_36]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H9O-C composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [2.04951318, 0.0536584877, -3.3508671e-05, 1.06174235e-08, -1.39224338e-12, -385.112518, 19.1077262] - [17.6789601, 0.0205915073, -7.18764438e-06, 1.13116483e-09, -6.62505034e-14, -6251.46818, -66.2131721] note: |- <007_C5_005_CC5H10BC5H10_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CC5H9O-B composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1377.0, 5000.0] data: - [2.75614808, 0.0520514036, -3.10966938e-05, 8.25895065e-09, -6.59917121e-13, -1351.62741, 14.0990119] - [18.6974377, 0.0184542537, -6.18682537e-06, 9.48850967e-10, -5.4620398e-14, -7158.97769, -72.6540429] note: '\COMMENT: 9/ 8/14' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: BC5H10 composition: {C: 5, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.97870495, -2.46912236e-03, 1.01782898e-04, -1.25790376e-07, 4.83670989e-11, -7758.64233, -2.06158545] - [2.43604039, 0.0426698394, -2.06096382e-05, 4.81426739e-09, -4.41304814e-13, -7877.42644, 14.0425561] note: |- <007_C5_005_CC5H10BC5H10_PYROSPEC> \AUTHOR: KPS/JP !\COMMENT: [CC=C(C)C_[NA]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28] transport: model: gas geometry: nonlinear well-depth: 391.4 diameter: 5.55 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BC5H9-C composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [7.5418267, 7.35880854e-04, 7.99444741e-05, -9.85237034e-08, 3.7470911e-11, 1.99676553e+04, -4.58105653] - [3.25602933, 0.03883562, -1.90450777e-05, 4.55327743e-09, -4.30459769e-13, 2.00111293e+04, 11.5355687] note: '\AUTHOR: KPS/JP !\COMMENT: [CC(C)=[C]C_[NA]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CC5H10 composition: {C: 5, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.76118317, 0.0151965058, 6.76895718e-05, -9.89517389e-08, 4.06854834e-11, -5980.14071, 6.62653844] - [4.29132105, 0.0406138804, -1.97856072e-05, 4.70348359e-09, -4.4207255e-13, -6748.86731, 3.92259413] note: '\AUTHOR: KPS/JP !\COMMENT: [C=CC(C)C_[WB97XD_6-31+GDP-GEOM_00009]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 437.102 diameter: 5.017 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CC5H9-A composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [6.56971524, 8.12068272e-03, 7.37100718e-05, -1.02655391e-07, 4.18889988e-11, 1.86774127e+04, 0.508566424] - [5.83974771, 0.0349881529, -1.67524047e-05, 3.92283254e-09, -3.64251695e-13, 1.7933898e+04, -1.0479906] note: '\AUTHOR: KPS/JP !\COMMENT: [C=CC(C)[CH2]_[WB97XD_6-31+GDP-GEOM_00004]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CC5H9-B composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.00482525, 9.57632035e-03, 7.41540743e-05, -1.01857602e-07, 4.07907126e-11, 9210.7054, 6.44649604] - [3.55190233, 0.0393832461, -1.95502604e-05, 4.73737367e-09, -4.53931285e-13, 8595.12853, 8.30767598] note: '\AUTHOR: KPS/JP !\COMMENT: [CC(C)=C[CH2]_[NA]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CC5H9-C composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.96190292, 0.0160680623, 5.70031607e-05, -8.62482826e-08, 3.58689405e-11, 2.19361783e+04, 6.43566385] - [5.0864782, 0.036587639, -1.78871515e-05, 4.2702093e-09, -4.03391097e-13, 2.11400954e+04, 1.39595995] note: '\AUTHOR: KPS/JP !\COMMENT: [C=[C]C(C)C_[WB97XD_6-31+GDP-GEOM_00006]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: CC5H9-D composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.9753341, 0.0236310392, 3.94728859e-05, -6.92077543e-08, 2.98573632e-11, 2.36258863e+04, 10.2571091] - [5.43093594, 0.0360811047, -1.75615578e-05, 4.16999653e-09, -3.9161106e-13, 2.26620902e+04, -0.62768226] note: '\AUTHOR: KPS/JP !\COMMENT: [[CH]=CC(C)C_[WB97XD_6-31+GDP-GEOM_00002]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: B2E2M1OJ composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2003.0, 5000.0] data: - [5.64762692, 0.0343609862, -5.60649548e-06, -5.19111402e-09, 1.73155461e-12, -6.65737793, 3.13825267] - [13.5666458, 0.0256547934, -9.37226256e-06, 1.52518398e-09, -9.15378763e-14, -3587.67067, -42.7272791] note: |- <007_C5_006_AC5H10_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9O1-3' - name: AC5H10 composition: {C: 5, H: 10} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.10075206, 0.0114618232, 7.48325605e-05, -1.03973288e-07, 4.18417876e-11, -6877.53037, 5.70417752] - [3.5081941, 0.0419588686, -2.07434721e-05, 5.02272513e-09, -4.8268103e-13, -7458.92729, 8.24526165] note: |- <007_C5_006_AC5H10_PYROSPEC> \AUTHOR: KPS/JP !\COMMENT: [C=C(C)CC_[WB97XD_6-31+GDP-GEOM_00018]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28] transport: model: gas geometry: nonlinear well-depth: 386.6 diameter: 5.532 dipole: 0.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: AC5H9-A1 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [5.62699225, 0.0146361104, 5.2691468e-05, -7.63986026e-08, 3.08942241e-11, 2.27625485e+04, 3.59187354] - [4.23280533, 0.0377837982, -1.86201269e-05, 4.47956997e-09, -4.2585436e-13, 2.23978958e+04, 6.60131402] note: '\AUTHOR: KPS/JP !\COMMENT: [[CH]=C(C)CC_[WB97XD_6-31+GDP-GEOM_00017]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: AC5H9-A2 composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.16228179, 0.0222903987, 5.13102202e-05, -8.56813875e-08, 3.68542155e-11, 1.13873582e+04, 14.5982591] - [5.37402088, 0.0363068025, -1.74550924e-05, 4.0884189e-09, -3.78421042e-13, 1.00932639e+04, -0.92875034] note: '\AUTHOR: KPS/JP !\COMMENT: [C=C([CH2])CC_[WB97XD_6-31+GDP-GEOM_00018]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: AC5H9-C composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.35273311, 0.0134532681, 6.70816888e-05, -9.66735514e-08, 3.9479372e-11, 1.02033398e+04, 9.28513653] - [4.15484073, 0.0380769147, -1.8506506e-05, 4.37669296e-09, -4.08431646e-13, 9333.80689, 5.11111559] note: '\AUTHOR: KPS/JP !\COMMENT: [C=C(C)[CH]C_[NA]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: AC5H9-D composition: {C: 5, H: 9} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [4.3805134, 0.0230528317, 3.65824123e-05, -6.37776586e-08, 2.7334713e-11, 1.77854052e+04, 8.20210699] - [5.26091299, 0.0359766702, -1.73817646e-05, 4.09954178e-09, -3.82548445e-13, 1.70052975e+04, 0.482353983] note: '\AUTHOR: KPS/JP !\COMMENT: [C=C(C)C[CH2]_[WB97XD_6-31+GDP-GEOM_00019]_MESSPF] [OPT//HR//HOF: WB97XD/AUG-CC-PVTZ//WB97XD/6-311++G(D,P)//0KISODESMICS[CBS-QB3/CBS-APNO/G3/G4]] GENERATED ON [2019_10_19_16_43_28]' transport: model: gas geometry: nonlinear well-depth: 396.8 diameter: 5.458 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-3' - name: B2E3M1OJ composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2003.0, 5000.0] data: - [5.64762692, 0.0343609862, -5.60649548e-06, -5.19111402e-09, 1.73155461e-12, -6.65737793, 3.13825267] - [13.5666458, 0.0256547934, -9.37226256e-06, 1.52518398e-09, -9.15378763e-14, -3587.67067, -42.7272791] note: |- <007_C5_007_B13DE2M_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9O1-3' - name: B13DE2M composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.472170009, 0.0559413257, -4.50458826e-05, 1.96181377e-08, -3.52009647e-12, 7149.60489, 25.6276807] - [14.0757545, 0.0182375566, -6.20747687e-06, 9.60350919e-10, -5.55741525e-14, 2400.33881, -51.2988284] note: |- <007_C5_007_B13DE2M_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H81-3' - name: B13DE2MJ composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.898037227, 0.0565174321, -4.76107829e-05, 2.09672106e-08, -3.73076319e-12, 2.52881763e+04, 27.4966602] - [14.8413344, 0.0152425753, -5.13559858e-06, 7.8978726e-10, -4.55353492e-14, 2.0266157e+04, -55.4474955] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7' - name: B12DE3M composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.27860173, 0.0454917474, -2.82334169e-05, 8.98449372e-09, -1.17220042e-12, 1.31637341e+04, 18.7039373] - [13.7093177, 0.0185726726, -6.33115904e-06, 9.80719059e-10, -5.68099894e-14, 8595.18752, -48.8749621] note: '\COMMENT: 11/12/12 THERM' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H81-3' - name: O2C4H8CHO composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.91847699, 0.0667245869, -4.80871046e-05, 1.7858869e-08, -2.7116388e-12, -2.49837984e+04, 23.8577867] - [21.2629904, 0.0214072282, -7.38342949e-06, 1.15281523e-09, -6.71508438e-14, -3.16854524e+04, -79.9828703] note: |- <007_C5_008_TC4H8CHO_LTOXID> \COMMENT: 9/ 7/95 THERM transport: model: gas geometry: nonlinear well-depth: 588.531 diameter: 5.942 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2HC4H8CO composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.82607262, 0.0693466111, -4.9312514e-05, 1.6984834e-08, -2.26117657e-12, -2.46578311e+04, 24.1167544] - [23.821963, 0.0191411448, -6.67919154e-06, 1.05127303e-09, -6.15876805e-14, -3.23093973e+04, -94.2580755] note: '\COMMENT: 9/ 7/95 THERM' transport: model: gas geometry: nonlinear well-depth: 588.531 diameter: 5.942 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: TC4H8CHO composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.958078294, 0.0642003258, -4.70776827e-05, 1.75737698e-08, -2.64896151e-12, -6865.82501, 33.3781112] - [17.9663933, 0.0194207117, -6.67409451e-06, 1.03969221e-09, -6.04702651e-14, -1.33368585e+04, -67.9819424] note: |- <007_C5_008_TC4H8CHO_PYROSPEC> \COMMENT: 9/ 7/95 THERM transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H8CHO-1O2 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [-0.463291072, 0.0802504798, -6.47236563e-05, 2.62037194e-08, -4.25127975e-12, -2.34955268e+04, 36.6761324] - [24.6719452, 0.0185504127, -6.4220984e-06, 1.00647312e-09, -5.88171032e-14, -3.18555321e+04, -97.1440808] note: |- <007_C5_009_PC4H8CHO-1PC4H8CHO-2\PC4H8CHO-3_LTOXID> \COMMENT: 10/8/15 transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H8CHO-2O2 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.75698588, 0.0599220385, -3.8471137e-05, 1.16653123e-08, -1.26664695e-12, -2.5720712e+04, 16.0217605] - [21.672512, 0.0203883823, -6.8902542e-06, 1.06159257e-09, -6.12789415e-14, -3.20581874e+04, -80.8233009] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H8CHO-3O2 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.75698588, 0.0599220385, -3.8471137e-05, 1.16653123e-08, -1.26664695e-12, -2.5720712e+04, 16.0217605] - [21.672512, 0.0203883823, -6.8902542e-06, 1.06159257e-09, -6.12789415e-14, -3.20581874e+04, -80.8233009] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: PC4H8CHO-4O2 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [3.37850952, 0.0577659231, -3.28975023e-05, 7.80995858e-09, -4.14571925e-13, -2.35309122e+04, 19.7380195] - [21.2856144, 0.0212771293, -7.31814716e-06, 1.14082494e-09, -6.6390004e-14, -3.02079416e+04, -78.2029614] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H7CHO-2 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.69688874e-04, 0.0571382743, -4.15287925e-05, 1.58289787e-08, -2.49867087e-12, -1.87655817e+04, 27.5869712] - [16.2588601, 0.0187787531, -6.45805165e-06, 1.00641261e-09, -5.85466414e-14, -2.44023233e+04, -59.6450353] note: '\COMMENT: 10/8/15 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H7CHO-3 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [-0.556352278, 0.0572529209, -3.54056789e-05, 9.77878171e-09, -8.99111821e-13, -1.47673655e+04, 30.5783957] - [18.5624452, 0.0177488565, -6.31409537e-06, 1.00644898e-09, -5.94751763e-14, -2.1907195e+04, -73.9093473] note: '\COMMENT: 3/19/20' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H7CHO-4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [1.79333973, 0.0464360031, -2.44058281e-05, 4.71900615e-09, 3.47453977e-14, -1.50194128e+04, 21.5047883] - [15.8576532, 0.0186534921, -6.3181181e-06, 9.74987341e-10, -5.63441964e-14, -2.03331041e+04, -55.6987444] note: '\COMMENT: 3/19/20' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C4H7CO1-4 composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [2.09347005, 0.0459484008, -3.00651488e-05, 9.99306335e-09, -1.34709811e-12, 3966.5937, 21.4210959] - [15.4637001, 0.0164158685, -5.54672481e-06, 8.55055295e-10, -4.9392875e-14, -855.858619, -51.0065564] note: '\COMMENT: -THERM' transport: model: gas geometry: nonlinear well-depth: 390.189 diameter: 5.456 polarizability: 9.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C4H6CHO-3,1 composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1370.0, 5000.0] data: - [-0.0436035476, 0.053736134, -3.42933689e-05, 9.87849217e-09, -9.84553336e-13, 3796.79433, 29.2190034] - [18.2128893, 0.0154976186, -5.53773292e-06, 8.8530286e-10, -5.24233304e-14, -2956.15612, -70.3513763] note: '\COMMENT: 20' transport: model: gas geometry: nonlinear well-depth: 826.3 diameter: 5.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7CHO-A' - name: C4H6CHO-3,2 composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [-1.12851462, 0.0576267995, -3.85680931e-05, 1.20687243e-08, -1.40739761e-12, 2098.73632, 33.1436267] - [18.2374968, 0.0158987808, -5.67555464e-06, 9.06759473e-10, -5.36704677e-14, -4942.27138, -72.0543838] note: '\COMMENT: 19/20' transport: model: gas geometry: nonlinear well-depth: 826.3 diameter: 5.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7CHO-A' - name: C4H6CHO-2,4O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [3.97585609, 0.0480413632, -3.02836687e-05, 8.65490146e-09, -7.96226456e-13, -1.10064507e+04, 12.0300434] - [18.6797213, 0.0158488448, -5.26854752e-06, 8.03211186e-10, -4.60389076e-14, -1.61898706e+04, -67.4721986] note: '\COMMENT: 20' transport: model: gas geometry: nonlinear well-depth: 426.543 diameter: 5.749 polarizability: 10.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7O2, COOPTIMA' - name: C4H6CHO-4,3 composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [1.28637968, 0.0465369681, -2.71924042e-05, 6.80709326e-09, -4.36046605e-13, 1836.43986, 23.7648966] - [15.5363938, 0.0168169228, -5.68864604e-06, 8.77226212e-10, -5.06741077e-14, -3376.19739, -53.8773344] note: '\COMMENT: 20' transport: model: gas geometry: nonlinear well-depth: 826.3 diameter: 5.8 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC4H7CHO-A' - name: PC4H9CHO composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [1.55168051, 0.0517580624, -2.47521866e-05, 3.39585733e-09, 4.54214964e-13, -3.01104924e+04, 22.5340321] - [17.1928366, 0.0224205079, -7.66524563e-06, 1.18999819e-09, -6.90481012e-14, -3.6204845e+04, -63.926545] note: |- <007_C5_009_PC4H8CHO-1PC4H8CHO-2\PC4H8CHO-3_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4H9CHO' - name: PC4H9CO composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [2.32674439, 0.046956799, -2.17002843e-05, 2.33166983e-09, 6.15109331e-13, -1.15824032e+04, 19.9866279] - [16.7761337, 0.0202898448, -6.94418179e-06, 1.07888297e-09, -6.26360391e-14, -1.72426942e+04, -60.0185187] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4H9CHO' - name: PC4H8CHO-1 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [0.884469923, 0.0526232725, -2.83373818e-05, 5.66303879e-09, -3.63459101e-15, -9892.41254, 25.0250388] - [17.3203841, 0.0200050584, -6.88462599e-06, 1.07357298e-09, -6.24869113e-14, -1.6087944e+04, -65.1443168] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4H9CHO' - name: PC4H8CHO-2 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [3.19129086, 0.0391487154, -8.88573585e-06, -5.863404e-09, 2.44961462e-12, -7026.33915, 18.4682536] - [15.8456286, 0.0208430527, -7.08562851e-06, 1.09605491e-09, -6.34445999e-14, -1.24300179e+04, -53.2908403] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4H9CHO' - name: PC4H8CHO-3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [3.19129086, 0.0391487154, -8.88573585e-06, -5.863404e-09, 2.44961462e-12, -7026.33915, 18.4682536] - [15.8456286, 0.0208430527, -7.08562851e-06, 1.09605491e-09, -6.34445999e-14, -1.24300179e+04, -53.2908403] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4H9CHO' - name: PC4H8CHO-4 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [1.89962807, 0.0483598549, -2.373815e-05, 3.58762168e-09, 3.40201608e-13, -5387.02187, 23.1840311] - [16.6333143, 0.0203619734, -6.95844731e-06, 1.08002411e-09, -6.265916e-14, -1.1082493e+04, -58.1167187] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC4H9CHO' - name: AC3H5CHO composition: {C: 4, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-0.359581937, 0.0448149075, -3.232965e-05, 1.29056486e-08, -2.33575488e-12, -1.07879431e+04, 30.3119063] - [12.7609075, 0.0148416812, -5.16797249e-06, 8.12052956e-10, -4.75111888e-14, -1.54734006e+04, -40.5278501] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.2 diameter: 5.009 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC52ONEO2-3 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [0.367212944, 0.0761782682, -6.13904833e-05, 2.51922695e-08, -4.15673555e-12, -2.7349075e+04, 32.8428407] - [23.238489, 0.0191383699, -6.48795686e-06, 1.00265179e-09, -5.80286197e-14, -3.48643643e+04, -88.6014914] note: |- <007_C5_010_NC3H7COCH3C2H5COC2H5_LTOXID> \COMMENT: 10/8/15 transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC52ONEO2-4 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [4.46745059, 0.0562677767, -3.55388942e-05, 1.07130185e-08, -1.15039744e-12, -2.9553632e+04, 12.7650471] - [20.5185681, 0.0204863743, -6.73858014e-06, 1.01931995e-09, -5.80865415e-14, -3.51672453e+04, -73.8258122] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC52ONEO2-5 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [4.08984713, 0.0540452788, -2.97970958e-05, 6.76825508e-09, -2.84375003e-13, -2.73624576e+04, 16.4944454] - [20.057697, 0.0215456046, -7.24499615e-06, 1.11255956e-09, -6.40750213e-14, -3.33006712e+04, -70.8203167] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC53ONEO2-1 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1472.0, 5000.0] data: - [4.517234, 0.0463561824, -1.26143575e-05, -5.62683827e-09, 2.63012314e-12, -2.73321757e+04, 15.1181731] - [20.8297563, 0.0214528808, -7.34744816e-06, 1.14331164e-09, -6.64861408e-14, -3.41829302e+04, -76.952685] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC53ONEO2-2 composition: {C: 5, H: 9, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.18594239, 0.0706410637, -5.13727958e-05, 1.83400895e-08, -2.55856018e-12, -2.74781465e+04, 28.867364] - [23.3146573, 0.0191100357, -6.48744531e-06, 1.00363367e-09, -5.81318155e-14, -3.50527575e+04, -89.8266438] note: '\COMMENT: 10/8/15' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC52ONE-3 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.818407003, 0.0517195551, -3.4785225e-05, 1.26179448e-08, -1.96289033e-12, -2.15095891e+04, 24.4001463] - [14.8312595, 0.0201259287, -6.94970483e-06, 1.08573546e-09, -6.32625551e-14, -2.65938915e+04, -51.4361841] note: '\COMMENT: 10/ 8/15 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC52ONE-4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.246588134, 0.0527913864, -3.58755256e-05, 1.29117478e-08, -1.9428539e-12, -1.75679347e+04, 29.3219925] - [14.5047399, 0.019995472, -6.8151948e-06, 1.05547414e-09, -6.11274397e-14, -2.26071842e+04, -47.4948237] note: '\COMMENT: 10/ 8/15 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC53ONE-1 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.0684551, 0.0497050279, -2.97718118e-05, 8.51066096e-09, -8.95411427e-13, -2.02580056e+04, 23.4730078] - [15.4699471, 0.0194419026, -6.6848715e-06, 1.04158457e-09, -6.05841804e-14, -2.56037925e+04, -55.0815753] note: '\COMMENT: 10/ 8/15 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7COCH3 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.22465879, 0.0482791863, -2.21019858e-05, 2.64029906e-09, 5.23720489e-13, -3.3937906e+04, 19.4495002] - [15.9632618, 0.0226394805, -7.56430418e-06, 1.15632032e-09, -6.63757297e-14, -3.92822369e+04, -56.5033421] note: |- <007_C5_010_NC3H7COCH3C2H5COC2H5_PYROSPEC> \COMMENT: 10/6/15 THERM transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5COC2H5 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [3.04335984, 0.0424811577, -1.12087588e-05, -5.05051822e-09, 2.35367193e-12, -3.40615638e+04, 14.8305047] - [16.5155931, 0.0218966306, -7.26184066e-06, 1.1053753e-09, -6.32910022e-14, -3.96722497e+04, -61.1243728] note: '\COMMENT: 10/6/15 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC3H7COCH2 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.14964962, 0.0509715972, -2.97744827e-05, 7.64275255e-09, -5.47753503e-13, -1.19838512e+04, 19.1969246] - [17.2611127, 0.0191828746, -6.41680319e-06, 9.82027213e-10, -5.64270287e-14, -1.74829806e+04, -63.0397964] note: '\COMMENT: 10/6/15 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CH2CHCOCH3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [3.62180151, 0.0378869197, -9.52099354e-06, -4.70140858e-09, 2.11456934e-12, -1.46643385e+04, 16.3246571] - [15.3040392, 0.0203924168, -6.74389287e-06, 1.02444156e-09, -5.85693457e-14, -1.9576501e+04, -49.6835091] note: '\COMMENT: 10/6/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHCH2COCH3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1313.0, 5000.0] data: - [3.82775077, 0.0359153332, -6.78571299e-06, -6.24819689e-09, 2.43917244e-12, -1.08496104e+04, 15.5399306] - [14.5647685, 0.0210276788, -6.95711397e-06, 1.05654321e-09, -6.03737583e-14, -1.54618001e+04, -45.5117654] note: '\COMMENT: 10/6/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CH2CH2COCH3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2010.0, 5000.0] data: - [2.03928898, 0.0476715898, -2.60373643e-05, 6.44110554e-09, -5.11322699e-13, -9142.4304, 22.5010591] - [13.6121876, 0.0229083157, -7.89568575e-06, 1.23743112e-09, -7.24018569e-14, -1.31339181e+04, -40.0994585] note: '\COMMENT: 10/6/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CH2COC2H5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [3.36988365, 0.0393333507, -1.08692381e-05, -4.28049004e-09, 2.08635748e-12, -9337.94632, 16.2475992] - [15.8030158, 0.0200450814, -6.6410202e-06, 1.01015297e-09, -5.78091691e-14, -1.44839773e+04, -53.7408145] note: '\COMMENT: 10/6/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHCOC2H5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [4.2615043, 0.0332446421, -1.19632509e-06, -1.01813061e-08, 3.34232716e-12, -1.47673892e+04, 13.1662371] - [15.2590939, 0.0206874083, -6.90185396e-06, 1.05491074e-09, -6.05775562e-14, -1.97701234e+04, -50.340445] note: '\COMMENT: 10/6/15' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH-2O2 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.54218231, 0.0757844091, -5.63028041e-05, 2.163746e-08, -3.37143496e-12, -3.38651232e+04, 27.3478003] - [22.8162462, 0.0240750309, -8.15387271e-06, 1.25759554e-09, -7.26292545e-14, -4.09893865e+04, -86.0865796] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH-3O2 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.54218231, 0.0757844091, -5.63028041e-05, 2.163746e-08, -3.37143496e-12, -3.38651232e+04, 27.3478003] - [22.8162462, 0.0240750309, -8.15387271e-06, 1.25759554e-09, -7.26292545e-14, -4.09893865e+04, -86.0865796] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH-4O2 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.54218231, 0.0757844091, -5.63028041e-05, 2.163746e-08, -3.37143496e-12, -3.38651232e+04, 27.3478003] - [22.8162462, 0.0240750309, -8.15387271e-06, 1.25759554e-09, -7.26292545e-14, -4.09893865e+04, -86.0865796] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH-5O2 composition: {C: 5, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.13788816, 0.0741287041, -5.25165329e-05, 1.92381362e-08, -2.87963457e-12, -3.16767835e+04, 31.1292521] - [22.1449702, 0.0249621926, -8.52928879e-06, 1.3233661e-09, -7.67473293e-14, -3.894676e+04, -81.6310639] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 494.8 diameter: 6.174 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9OH1-1 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.690735141, 0.0692485774, -5.61398036e-05, 2.42367215e-08, -4.26419373e-12, -2.60504168e+04, 30.7069354] - [17.5079316, 0.0216282601, -7.27208145e-06, 1.11583782e-09, -6.42027887e-14, -3.1870734e+04, -65.2360421] note: '\COMMENT: 3/28/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9OH1-2 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1675.0, 5000.0] data: - [1.47322264, 0.0546113342, -2.45313375e-05, 2.22407257e-09, 6.77287378e-13, -2.37768206e+04, 21.8284831] - [17.8045419, 0.0248925071, -9.29301946e-06, 1.53425395e-09, -9.30112211e-14, -2.99235353e+04, -68.4092104] note: '\COMMENT: 3/28/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9OH1-3 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.138555457, 0.0592501184, -3.85227103e-05, 1.29285673e-08, -1.7683901e-12, -2.42493634e+04, 31.6656051] - [15.913839, 0.0231062744, -7.81044987e-06, 1.20293033e-09, -6.94003175e-14, -2.99594444e+04, -55.024888] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9OH1-4 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-0.435539968, 0.0628559326, -4.42731889e-05, 1.63671885e-08, -2.48658434e-12, -2.31695391e+04, 32.8212879] - [16.6049879, 0.0224705202, -7.58043689e-06, 1.16591694e-09, -6.72003965e-14, -2.90133161e+04, -58.4629732] note: '\COMMENT: 3/28/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H9OH1-2,4 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1675.0, 5000.0] data: - [0.828974728, 0.0558595109, -2.88865473e-05, 5.03019042e-09, 1.10557145e-13, -6918.5405, 24.5923279] - [17.8862438, 0.0225404616, -8.43887314e-06, 1.39586241e-09, -8.47323458e-14, -1.31129333e+04, -68.8309349] note: '\COMMENT: THERM 3/ 5/20' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9O1-3' - name: C5H9OH1-2,4O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1671.0, 5000.0] data: - [6.7891844, 0.0418537816, -1.21514075e-05, -3.23637558e-09, 1.58176806e-12, -1.84871099e+04, -1.3551215] - [18.9787519, 0.0236948234, -8.82621999e-06, 1.45500304e-09, -8.811382e-14, -2.3468498e+04, -70.1563537] note: '\COMMENT: THERM 3/ 5/20' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9OH1-4,3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.961525356, 0.0630370939, -4.71571023e-05, 1.84933342e-08, -2.96110403e-12, -6310.79207, 35.1698818] - [16.2981073, 0.0206017704, -6.93538272e-06, 1.06525356e-09, -6.13422396e-14, -1.20583248e+04, -56.7147054] note: '\COMMENT: THERM 3/ 5/20' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9O1-3' - name: C5H9OH1-4,3O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [2.34402722, 0.0605245124, -4.36784697e-05, 1.61480331e-08, -2.38587004e-12, -1.74928685e+04, 21.4595826] - [19.1016197, 0.0200023448, -6.65630407e-06, 1.01441001e-09, -5.8094743e-14, -2.30743071e+04, -67.8803333] note: '\COMMENT: THERM 3/ 5/20' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: C5H9OH2-1,3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.981169884, 0.0599064045, -4.77285526e-05, 1.98506928e-08, -3.36286704e-12, -1.19974208e+04, 22.9853919] - [17.3247506, 0.0185352867, -6.83615749e-06, 1.19065789e-09, -7.59680846e-14, -1.73521069e+04, -63.6552399] note: '\COMMENT: THERM 3/ 5/20' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H9O1-3' - name: C5H9OH2-1,3O composition: {C: 5, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.5680017, 0.0605489203, -4.89951507e-05, 2.05635517e-08, -3.5051892e-12, -2.30692258e+04, 12.6146914] - [19.8060634, 0.0188513288, -7.2270573e-06, 1.29521535e-09, -8.39977541e-14, -2.83174493e+04, -73.2352371] note: '\COMMENT: THERM 3/ 5/20' transport: model: gas geometry: nonlinear well-depth: 430.92 diameter: 5.783 polarizability: 10.54 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H91-1O2' - name: CH3COOH composition: {C: 2, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [100.0, 1020.01, 5000.0] data: - [3.21748732, 0.0102436285, 2.71474706e-05, -3.76379626e-08, 1.35868528e-11, -5.35456809e+04, 12.0525321] - [6.36119795, 0.015512919, -6.47987869e-06, 1.25442875e-09, -9.10571966e-14, -5.51024369e+04, -7.66372118] note: '\COMMENT: 12 GMG' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H4O2H' - name: C2H5COOH composition: {C: 3, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.17735342, 0.0197712993, 1.76043257e-05, -2.87620586e-08, 9.91218961e-12, -5.61557542e+04, 15.5574368] - [8.61036813, 0.0187894582, -6.70711294e-06, 1.074283e-09, -6.38870386e-14, -5.84579056e+04, -16.2863669] note: '\COMMENT: T11/07' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC3H7O2' - name: NC5H11OH composition: {C: 5, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.740082992, 0.0683880275, -4.47177434e-05, 1.49115071e-08, -1.99981896e-12, -3.82501077e+04, 34.1515985] - [18.1326422, 0.0258734469, -8.7614751e-06, 1.35108218e-09, -7.80169568e-14, -4.49393846e+04, -67.7258765] note: |- <007_C5_011_NC5H11OH_PYROSPEC> \COMMENT: 10/ 7/15 THERM transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH11 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.426049537, 0.0631258286, -4.15122762e-05, 1.38895665e-08, -1.8673201e-12, -1.67596661e+04, 29.2144309] - [18.0953018, 0.0233361161, -7.88463541e-06, 1.21428332e-09, -7.00616136e-14, -2.30206675e+04, -66.1675776] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH12 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.84753679, 0.057308684, -3.47271444e-05, 1.0651614e-08, -1.30777652e-12, -1.47995754e+04, 24.0150308] - [17.1780951, 0.0242601001, -8.22986526e-06, 1.27049816e-09, -7.34155598e-14, -2.04290445e+04, -59.347229] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH13 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.54116771, 0.0566862244, -2.94678472e-05, 5.84904634e-09, -3.31866473e-14, -1.50943752e+04, 31.8827466] - [16.8143234, 0.0244876194, -8.29372543e-06, 1.27921101e-09, -7.38804613e-14, -2.12567818e+04, -57.4573295] note: '\COMMENT: 4/ 5/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH14 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.54116771, 0.0566862244, -2.94678472e-05, 5.84904634e-09, -3.31866473e-14, -1.50943752e+04, 31.8827466] - [16.8143234, 0.0244876194, -8.29372543e-06, 1.27921101e-09, -7.38804613e-14, -2.12567818e+04, -57.4573295] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H10OH15 composition: {C: 5, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-0.394307021, 0.0650012333, -4.38043364e-05, 1.52539819e-08, -2.16516288e-12, -1.35258816e+04, 34.8138101] - [17.4868543, 0.0239842944, -8.13298324e-06, 1.25529418e-09, -7.25301446e-14, -1.97969015e+04, -61.461234] note: '\COMMENT: 3/25/19' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC6H14 composition: {C: 6, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-0.935412139, 0.0747457628, -4.88281749e-05, 1.78737556e-08, -3.04471673e-12, -2.27866241e+04, 32.0885374] - [19.1649837, 0.0302733796, -1.03172746e-05, 1.59774518e-09, -9.25291178e-14, -3.01129135e+04, -76.9508055] note: |- <008_C6_001_NC6H14_UNDEFINED> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 427.4 diameter: 5.946 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13OOH-1 composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.0159137407, 0.0870077257, -6.20932014e-05, 2.45827648e-08, -4.38319224e-12, -3.28670676e+04, 33.741829] - [24.5163599, 0.0304358125, -1.04768961e-05, 1.63358168e-09, -9.50618695e-14, -4.15556124e+04, -98.4863105] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H13O2-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.750505432, 0.0835695895, -6.30385362e-05, 2.53421168e-08, -4.19921584e-12, -1.86281182e+04, 28.5021193] - [23.4943638, 0.0277184467, -9.48420824e-06, 1.54728306e-09, -9.45701065e-14, -2.62823765e+04, -92.7289829] note: 5/20/20THERM transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13O-3 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.32263781, 0.0738747571, -4.88923554e-05, 1.71124944e-08, -2.59808447e-12, -1.70378453e+04, 23.9704515] - [21.8292052, 0.0277008387, -9.36457645e-06, 1.44248495e-09, -8.32314882e-14, -2.43069612e+04, -86.7599555] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 540.597 diameter: 5.662 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.68641671, 0.0741579917, -4.60243869e-05, 1.47710288e-08, -2.08194235e-12, -9791.81859, 29.3854842] - [22.7895146, 0.0289701974, -9.88728294e-06, 1.53286753e-09, -8.88486536e-14, -1.75354587e+04, -85.4472703] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [2.05906149, 0.076267825, -5.1334664e-05, 1.82714353e-08, -2.79595943e-12, -1.19795243e+04, 25.7023367] - [23.1606108, 0.0280956105, -9.46369942e-06, 1.45419355e-09, -8.37638675e-14, -1.93769881e+04, -87.9771551] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.40855093, 0.0787360508, -5.74293964e-05, 2.33017506e-08, -4.17826749e-12, -1.19575914e+04, 22.6056] - [23.6864065, 0.028011599, -9.51112192e-06, 1.46925773e-09, -8.49419123e-14, -1.93009261e+04, -91.4434796] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O1-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-9.30690272, 0.105661834, -9.15226932e-05, 4.19710604e-08, -7.93317588e-12, -2.07289547e+04, 71.7242463] - [19.971263, 0.027573913, -9.32003684e-06, 1.43550676e-09, -8.28258579e-14, -2.98941235e+04, -82.071919] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O2-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.07627053, 0.107195585, -9.52832812e-05, 4.44412655e-08, -8.44139418e-12, -2.28654935e+04, 69.1430031] - [20.2636052, 0.0268979324, -8.9945795e-06, 1.3752709e-09, -7.89420963e-14, -3.18094991e+04, -84.1882197] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15696694, 0.094838484, -7.60143157e-05, 3.31830422e-08, -6.17517686e-12, -3.04747979e+04, 25.692964] - [28.3590321, 0.0287735842, -9.78879765e-06, 1.51428335e-09, -8.76360651e-14, -3.91217364e+04, -113.411022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-6O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H11-1D6OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.751866179, 0.0787344678, -5.62299081e-05, 2.11200454e-08, -3.28670762e-12, -1.78418025e+04, 30.388512] - [22.6499026, 0.0271768092, -9.3128922e-06, 1.44761659e-09, -8.40568306e-14, -2.54375098e+04, -87.1259152] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D6OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.05919202, 0.0752114614, -5.07582726e-05, 1.78616185e-08, -2.60215379e-12, -1.89262672e+04, 29.1600875] - [21.9259201, 0.0277610097, -9.50761199e-06, 1.47730198e-09, -8.5756597e-14, -2.63401212e+04, -83.4288226] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q12-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.56257252, 0.0864796514, -6.25831596e-05, 2.40500469e-08, -3.94890993e-12, -2.2159039e+04, 23.8681336] - [28.058138, 0.0285464861, -9.69832158e-06, 1.49895066e-09, -8.66960196e-14, -3.05466379e+04, -107.38656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q13-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q14-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q15-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.56257252, 0.0864796514, -6.25831596e-05, 2.40500469e-08, -3.94890993e-12, -2.2159039e+04, 23.8681336] - [28.058138, 0.0285464861, -9.69832158e-06, 1.49895066e-09, -8.66960196e-14, -3.05466379e+04, -107.38656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q23-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.0216524, 0.0901244138, -6.89757624e-05, 2.87610447e-08, -5.18669299e-12, -2.39438848e+04, 24.3721723] - [28.3307086, 0.0285436428, -9.74746596e-06, 1.51180692e-09, -8.76533346e-14, -3.25161602e+04, -110.776188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q24-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.0216524, 0.0901244138, -6.89757624e-05, 2.87610447e-08, -5.18669299e-12, -2.39438848e+04, 24.3721723] - [28.3307086, 0.0285436428, -9.74746596e-06, 1.51180692e-09, -8.76533346e-14, -3.25161602e+04, -110.776188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q25-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.0216524, 0.0901244138, -6.89757624e-05, 2.87610447e-08, -5.18669299e-12, -2.39438848e+04, 24.3721723] - [28.3307086, 0.0285436428, -9.74746596e-06, 1.51180692e-09, -8.76533346e-14, -3.25161602e+04, -110.776188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET13 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.49731218, 0.080153608, -5.62968106e-05, 2.05805371e-08, -3.1911367e-12, -4.53133887e+04, 22.9825311] - [25.8825405, 0.0262029247, -8.90539787e-06, 1.3770465e-09, -7.96812443e-14, -5.34321827e+04, -102.76146] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET23 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-1.28757354, 0.0985665561, -8.33314551e-05, 3.74159332e-08, -7.05091214e-12, -4.68894708e+04, 41.5675823] - [27.7518536, 0.0244228814, -8.26691484e-06, 1.276209e-09, -7.38039402e-14, -5.63392195e+04, -112.207752] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET31 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1513.0, 5000.0] data: - [3.70032294, 0.0678190516, -3.46884055e-05, 5.68392165e-09, 4.33762631e-13, -4.70787326e+04, 19.3571023] - [24.7427707, 0.0265724465, -8.91511787e-06, 1.36741583e-09, -7.87033305e-14, -5.49935362e+04, -96.1513375] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET36 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1513.0, 5000.0] data: - [3.70032294, 0.0678190516, -3.46884055e-05, 5.68392165e-09, 4.33762631e-13, -4.70787326e+04, 19.3571023] - [24.7427707, 0.0265724465, -8.91511787e-06, 1.36741583e-09, -7.87033305e-14, -5.49935362e+04, -96.1513375] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O12-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1432.0, 5000.0] data: - [-2.42994662, 0.0997036964, -7.99552402e-05, 3.23639638e-08, -5.26493776e-12, -3.31123778e+04, 43.3452674] - [27.4037429, 0.0247674765, -8.29487594e-06, 1.27052501e-09, -7.30489658e-14, -4.27099221e+04, -114.63939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O13-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-5.26801286, 0.107502873, -8.94460454e-05, 3.80325364e-08, -6.55134342e-12, -3.34152713e+04, 56.2911974] - [26.3085971, 0.0261546948, -8.77769854e-06, 1.3461215e-09, -7.74534976e-14, -4.34159662e+04, -110.286172] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O14-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-7.55399004, 0.113086385, -9.48747959e-05, 4.06788319e-08, -7.0633028e-12, -4.30194194e+04, 66.8483527] - [25.63822, 0.0271509666, -9.12183288e-06, 1.39988818e-09, -8.05862525e-14, -5.34946428e+04, -108.110958] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O15-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-9.9689967, 0.124044896, -1.10834991e-04, 5.11623243e-08, -9.5991493e-12, -4.48088539e+04, 73.2622014] - [25.751433, 0.0279489406, -9.49498364e-06, 1.46787433e-09, -8.49251091e-14, -5.58431554e+04, -113.967194] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O23-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1443.0, 5000.0] data: - [-2.46047686, 0.102271671, -8.46513355e-05, 3.51710248e-08, -5.82011671e-12, -3.52093964e+04, 41.9823692] - [28.0583928, 0.023792822, -7.8731019e-06, 1.19630476e-09, -6.84039421e-14, -4.48105724e+04, -118.923978] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O24-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [-5.26945676, 0.110015547, -9.4280475e-05, 4.10247107e-08, -7.16173845e-12, -3.55176211e+04, 54.7836894] - [26.8522312, 0.0252818726, -8.39099827e-06, 1.27724274e-09, -7.31102872e-14, -4.5460653e+04, -113.909923] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O34-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-3.20823597, 0.10252515, -8.46520157e-05, 3.57123084e-08, -6.1065774e-12, -3.29754751e+04, 47.3005044] - [26.9564039, 0.0252133315, -8.46015924e-06, 1.29728465e-09, -7.46387394e-14, -4.25666071e+04, -111.965291] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C4H7O23-1 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1324.0, 5000.0] data: - [-1.64887593, 0.0486076154, -2.21379766e-05, -7.42754358e-09, 6.0186251e-12, 7566.73506, 34.7000777] - [8.53917898, 0.0194224428, -6.06403336e-06, 6.79865833e-10, -1.50192364e-14, 5903.92493, -15.6203527] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8O1-2' - name: C5H9O23-1 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-4.86790419, 0.0788395088, -6.73312762e-05, 2.96416873e-08, -5.29512179e-12, 4998.37842, 50.5893346] - [17.7401551, 0.0192298085, -6.43473125e-06, 9.84654362e-10, -5.6562483e-14, -2048.07958, -68.2331109] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.008 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10O1-2' - name: C6KET12O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [2.21313319, 0.0704520263, -4.3691557e-05, 1.34838915e-08, -1.82772031e-12, -2.63951713e+04, 23.652278] - [24.4011335, 0.0243695802, -8.52760748e-06, 1.34452656e-09, -7.88560069e-14, -3.46833704e+04, -97.6040178] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET21O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1487.0, 5000.0] data: - [7.50116307, 0.0436907207, -4.67318719e-06, -1.11048734e-08, 3.89691306e-12, -2.86263418e+04, -0.333636969] - [22.5293622, 0.0247975925, -8.43579282e-06, 1.3065801e-09, -7.57309929e-14, -3.53557335e+04, -86.6005538] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET26O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1527.0, 5000.0] data: - [4.01615239, 0.0566520213, -2.38076117e-05, 8.37462009e-10, 1.23587191e-12, -2.89325853e+04, 16.4386724] - [21.3007803, 0.0258716731, -8.79653453e-06, 1.36062148e-09, -7.87479444e-14, -3.57846366e+04, -79.6092954] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET35O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [4.98287709, 0.0515220091, -1.33079308e-05, -7.46773833e-09, 3.43143508e-12, -3.1153775e+04, 10.5324451] - [22.6318948, 0.0241684263, -8.10341688e-06, 1.24303233e-09, -7.15692685e-14, -3.84141087e+04, -88.7296286] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6H12OOH1-4O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1535.0, 5000.0] data: - [2.81115915, 0.0778875982, -4.01754335e-05, 5.95117871e-09, 7.3779229e-13, -2.70824846e+04, 23.3229855] - [29.2647989, 0.0269146554, -9.38475487e-06, 1.47659709e-09, -8.64902012e-14, -3.71428582e+04, -122.241263] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH2-4O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.7790204, 0.0931728362, -7.71092161e-05, 3.46143595e-08, -6.53501894e-12, -2.92040693e+04, 24.9121411] - [27.0100981, 0.0275803123, -9.32839137e-06, 1.43724826e-09, -8.29386001e-14, -3.73206361e+04, -108.313782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH3-2O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.7790204, 0.0931728362, -7.71092161e-05, 3.46143595e-08, -6.53501894e-12, -2.92040693e+04, 24.9121411] - [27.0100981, 0.0275803123, -9.32839137e-06, 1.43724826e-09, -8.29386001e-14, -3.73206361e+04, -108.313782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: NC5H11CHO composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.05627818, 0.0660763209, -3.73711171e-05, 1.00098154e-08, -1.07504928e-12, -3.30163418e+04, 26.4498993] - [20.4873253, 0.0268430457, -9.19116692e-06, 1.42823241e-09, -8.29221047e-14, -4.03718837e+04, -80.1063419] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12-2 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.154649905, 0.0639441414, -3.82402657e-05, 1.15621719e-08, -1.40422571e-12, -8796.39716, 29.606706] - [16.953186, 0.0274821616, -9.35401399e-06, 1.4472781e-09, -8.37614292e-14, -1.51419469e+04, -63.6045346] note: '\COMMENT: 9/ 3/19' transport: model: gas geometry: nonlinear well-depth: 485.857 diameter: 5.328 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H111-5 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1360.18, 5000.0] data: - [0.795867376, 0.0571228406, -3.21146361e-05, 8.44477132e-09, -7.12866783e-13, 1.54158463e+04, 28.4347352] - [9.18966331, 0.0366910422, -1.48664074e-05, 2.76527694e-09, -1.93253061e-13, 1.28071307e+04, -15.9746624] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H112-6 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1391.03, 5000.0] data: - [-0.0419623296, 0.0621028332, -4.05904373e-05, 1.44784886e-08, -2.24464243e-12, 1.59508161e+04, 31.2599538] - [9.01023124, 0.0373592986, -1.52703633e-05, 2.85704168e-09, -2.00466291e-13, 1.3329415e+04, -15.8223895] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H12OH-2J3 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.946955519, 0.0762927654, -5.64637371e-05, 2.34273917e-08, -4.25937528e-12, -1.9751109e+04, 28.2458327] - [20.8484871, 0.0276635202, -9.2546267e-06, 1.41532103e-09, -8.12482889e-14, -2.64909939e+04, -77.9883409] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H13OH-1' - name: C6H12OH-2O2-1 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.450367817, 0.0924492158, -7.42023377e-05, 3.28563834e-08, -6.2358003e-12, -3.66642368e+04, 34.3402089] - [25.4686767, 0.0290602674, -9.87649038e-06, 1.52670395e-09, -8.83047932e-14, -4.49289252e+04, -98.4407565] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-1D3O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1375.29, 5000.0] data: - [1.45559612, 0.0694591189, -5.05074218e-05, 1.96629471e-08, -3.1832653e-12, -1914.68783, 23.3817024] - [13.6060406, 0.0349838333, -1.40876559e-05, 2.60985376e-09, -1.81895058e-13, -5302.05199, -39.349436] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H111O2-3 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.6958865, 0.0709911509, -4.80332142e-05, 1.67545041e-08, -2.38059728e-12, -1934.90912, 27.011127] - [21.4144565, 0.025808604, -8.77675488e-06, 1.35731477e-09, -7.85333065e-14, -8857.33637, -79.1780519] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H112O2-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1386.83, 5000.0] data: - [1.63053585, 0.0695156533, -4.6620486e-05, 1.67596728e-08, -2.56922417e-12, -2969.46602, 26.7487625] - [12.6316443, 0.0395964613, -1.63018392e-05, 3.06599367e-09, -2.15954736e-13, -6161.52167, -30.5060864] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H113O2-1 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1395.25, 5000.0] data: - [1.29047848, 0.0722470226, -5.1148223e-05, 1.98328504e-08, -3.32011969e-12, -2195.33342, 27.7757522] - [12.8649533, 0.0395949388, -1.63649221e-05, 3.08601272e-09, -2.17766554e-13, -5469.05544, -32.1088176] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH4-3 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1409.42, 5000.0] data: - [0.0657266395, 0.0844165564, -7.17142152e-05, 3.29695986e-08, -6.26832322e-12, -3109.67231, 30.6612921] - [15.6070155, 0.0360262268, -1.46647928e-05, 2.73702826e-09, -1.91758799e-13, -7127.02928, -48.2685113] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH5-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1381.49, 5000.0] data: - [2.18698981, 0.0717008758, -5.26222899e-05, 2.07977199e-08, -3.43798333e-12, 3123.3316, 24.4679618] - [14.6351947, 0.0361059749, -1.45910092e-05, 2.70958512e-09, -1.89159979e-13, -329.810653, -39.7229931] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH6-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1375.22, 5000.0] data: - [2.00559718, 0.0684066219, -4.47984294e-05, 1.51399827e-08, -2.09100605e-12, 5288.19791, 28.0048786] - [13.3957487, 0.0383774352, -1.58168684e-05, 2.97767118e-09, -2.09905989e-13, 1919.48017, -31.5511312] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH5-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1405.48, 5000.0] data: - [1.30036071, 0.0769208355, -6.14465723e-05, 2.70038247e-08, -4.99523809e-12, 3664.93526, 27.5136897] - [14.5381014, 0.0366065476, -1.49020747e-05, 2.78082286e-09, -1.94776813e-13, 167.56864, -40.0115077] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H103OOH2-1 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1391.81, 5000.0] data: - [0.853225004, 0.073813614, -5.37939274e-05, 2.12819029e-08, -3.57827969e-12, 5092.1426, 32.074145] - [13.3134941, 0.038317801, -1.57488896e-05, 2.95886978e-09, -2.08266474e-13, 1607.63687, -32.2579643] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: EDHF composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1221.88, 5000.0] data: - [-6.55655926, 0.0903949565, -8.36141943e-05, 4.09856798e-08, -8.02514118e-12, -1.68250988e+04, 58.164525] - [11.4252888, 0.0316171122, -1.17680365e-05, 2.0585424e-09, -1.37559777e-13, -2.12121172e+04, -32.1908084] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH4-3O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.50241018, 0.0823375954, -5.99387796e-05, 2.246597e-08, -3.42215274e-12, -1.39743273e+04, 27.7019243] - [26.0829766, 0.0263000424, -8.99392041e-06, 1.39627332e-09, -8.10096689e-14, -2.202644e+04, -98.5315359] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH5-4O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [3.41587331, 0.0884559438, -7.36098456e-05, 3.16343518e-08, -5.44488858e-12, -1.56530458e+04, 19.8097643] - [27.8659514, 0.0240811748, -8.07515216e-06, 1.23707314e-09, -7.11067429e-14, -2.33250739e+04, -108.769119] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH6-5O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.01243168, 0.0865102458, -6.8612558e-05, 2.82393285e-08, -4.70770578e-12, -1.34609185e+04, 23.6273063] - [27.3808954, 0.0250332777, -8.52046483e-06, 1.31855956e-09, -7.63300748e-14, -2.14206017e+04, -105.550332] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH5-6O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1404.12, 5000.0] data: - [2.80429869, 0.0862750557, -7.0670851e-05, 3.1389556e-08, -5.81984711e-12, -1.44820591e+04, 23.2517841] - [18.4869175, 0.038672119, -1.59056397e-05, 2.99002517e-09, -2.10555253e-13, -1.86374722e+04, -56.7935278] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H103OOH2-1O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1392.31, 5000.0] data: - [2.35950843, 0.0831520236, -6.29809024e-05, 2.56331419e-08, -4.39268729e-12, -1.30551146e+04, 27.8022165] - [17.2750437, 0.0403613477, -1.67414483e-05, 3.16581908e-09, -2.23879755e-13, -1.72022321e+04, -49.1106379] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET43 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1357.71, 5000.0] data: - [4.07989252, 0.0624926083, -3.59359068e-05, 9.16859955e-09, -6.39455926e-13, -3.19903895e+04, 16.5086013] - [14.5506954, 0.0374767907, -1.55206171e-05, 2.93217012e-09, -2.07232332e-13, -3.52824275e+04, -39.0398087] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET54 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1409.1, 5000.0] data: - [-0.256789576, 0.0900266994, -7.90727699e-05, 3.69576733e-08, -7.11864265e-12, -3.19190513e+04, 36.151903] - [17.3444726, 0.0355924214, -1.49991183e-05, 2.86747785e-09, -2.04355479e-13, -3.65183564e+04, -53.3991368] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET65 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1400.89, 5000.0] data: - [-0.981489194, 0.0933430853, -8.05927877e-05, 3.63331554e-08, -6.73898071e-12, -2.80768499e+04, 39.5355905] - [18.4567433, 0.0355175035, -1.527723e-05, 2.96185746e-09, -2.13179641e-13, -3.33329388e+04, -60.0765855] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D2KET56 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1394.83, 5000.0] data: - [0.27339661, 0.0834055155, -6.65703426e-05, 2.81407579e-08, -4.95999658e-12, -3.08402561e+04, 34.9150263] - [16.4302902, 0.0366711968, -1.54958364e-05, 2.96819317e-09, -2.11831965e-13, -3.53080407e+04, -48.2897843] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D3KET21 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1397.23, 5000.0] data: - [-0.316433317, 0.086610197, -7.01199032e-05, 2.99534788e-08, -5.34273507e-12, -3.03008192e+04, 37.4375105] - [16.8447575, 0.0370666937, -1.58957756e-05, 3.07519409e-09, -2.20992655e-13, -3.50661408e+04, -50.9950497] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC5H10CHO-3 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [2.67207583, 0.0531515315, -2.01351632e-05, -8.61689332e-10, 1.48357706e-12, -9920.28986, 22.5659604] - [19.1787632, 0.0251424561, -8.54947751e-06, 1.32258961e-09, -7.65569904e-14, -1.65974046e+04, -69.6530244] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H10D24 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [298.0, 1407.73, 5000.0] data: - [-2.48902434, 0.0731352641, -6.0185609e-05, 2.70761232e-08, -5.08429316e-12, 3779.25383, 37.3441347] - [10.486668, 0.0331371207, -1.34646561e-05, 2.50965553e-09, -1.75650181e-13, 391.038115, -28.6879919] note: '\COMMENT: 201907' transport: model: gas geometry: nonlinear well-depth: 337.788 diameter: 5.608 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H10' - name: C6H13-1 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.534849558, 0.0710824475, -4.7448486e-05, 1.78904181e-08, -3.12868435e-12, 1930.042, 33.1975427] - [18.5287088, 0.0283718554, -9.68391797e-06, 1.50116241e-09, -8.69954114e-14, -4976.09623, -70.0481911] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 489.224 diameter: 5.349 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13OOH-2 composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.381539135, 0.088929837, -6.69259878e-05, 2.77211133e-08, -5.00711364e-12, -3.50573724e+04, 29.9551] - [24.8832119, 0.0296512073, -1.01015279e-05, 1.56407586e-09, -9.05729002e-14, -4.3409345e+04, -101.035357] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H13O2-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.750505432, 0.0835695895, -6.30385362e-05, 2.53421168e-08, -4.19921584e-12, -1.86281182e+04, 28.5021193] - [23.4943638, 0.0277184467, -9.48420824e-06, 1.54728306e-09, -9.45701065e-14, -2.62823765e+04, -92.7289829] note: 5/20/20THERM transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.00308754, 0.0767457168, -5.22255001e-05, 1.98022023e-08, -3.45064415e-12, -9764.48262, 26.4447925] - [23.395897, 0.0287500915, -9.87479228e-06, 1.53738184e-09, -8.93686071e-14, -1.74894987e+04, -89.3613506] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.31040625, 0.083785935, -6.33256017e-05, 2.61959071e-08, -4.70591646e-12, -1.04743384e+04, 27.8308467] - [24.5762848, 0.0274155943, -9.3419275e-06, 1.44672243e-09, -8.37892149e-14, -1.83833669e+04, -96.4998314] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-6 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.758445787, 0.085395275, -6.56626784e-05, 2.76941501e-08, -5.05141105e-12, -1.03382836e+04, 30.4764866] - [24.303907, 0.0276074809, -9.39913372e-06, 1.45469578e-09, -8.42141472e-14, -1.82748634e+04, -95.0976951] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [2.05906149, 0.076267825, -5.1334664e-05, 1.82714353e-08, -2.79595943e-12, -1.19795243e+04, 25.7023367] - [23.1606108, 0.0280956105, -9.46369942e-06, 1.45419355e-09, -8.37638675e-14, -1.93769881e+04, -87.9771551] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O1-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1451.0, 5000.0] data: - [-8.28555409, 0.0981991002, -7.95067714e-05, 3.33261655e-08, -5.64071074e-12, -3.08725234e+04, 66.645932] - [18.7967925, 0.0275535527, -9.00773471e-06, 1.35601108e-09, -7.69845934e-14, -3.93188369e+04, -75.8314563] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O2-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-11.1058089, 0.111499071, -9.84955542e-05, 4.55215902e-08, -8.56537895e-12, -3.25058835e+04, 77.8457607] - [19.6691261, 0.0277995312, -9.30042882e-06, 1.42255648e-09, -8.16795227e-14, -4.19218217e+04, -83.1385721] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15696694, 0.094838484, -7.60143157e-05, 3.31830422e-08, -6.17517686e-12, -3.04747979e+04, 25.692964] - [28.3590321, 0.0287735842, -9.78879765e-06, 1.51428335e-09, -8.76360651e-14, -3.91217364e+04, -113.411022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15696694, 0.094838484, -7.60143157e-05, 3.31830422e-08, -6.17517686e-12, -3.04747979e+04, 25.692964] - [28.3590321, 0.0287735842, -9.78879765e-06, 1.51428335e-09, -8.76360651e-14, -3.91217364e+04, -113.411022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H11-1D3OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.992841484, 0.0766279461, -5.28450816e-05, 1.88437179e-08, -2.74306712e-12, -1.86307871e+04, 29.7738842] - [22.3471822, 0.0271767006, -9.25670057e-06, 1.43305583e-09, -8.2976558e-14, -2.60736038e+04, -85.0364868] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.312502629, 0.0810857509, -5.87649943e-05, 2.22987571e-08, -3.48061262e-12, -1.7724561e+04, 36.10107] - [22.2869348, 0.0272201213, -9.27124673e-06, 1.43538209e-09, -8.31174016e-14, -2.54630639e+04, -84.8863102] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-3D1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.787474183, 0.0765006842, -5.27759056e-05, 1.90903104e-08, -2.8622728e-12, -1.89121997e+04, 30.3880824] - [21.9167441, 0.0276883529, -9.46483315e-06, 1.46878577e-09, -8.51865175e-14, -2.63357501e+04, -83.3340411] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q12-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.56257252, 0.0864796514, -6.25831596e-05, 2.40500469e-08, -3.94890993e-12, -2.2159039e+04, 23.8681336] - [28.058138, 0.0285464861, -9.69832158e-06, 1.49895066e-09, -8.66960196e-14, -3.05466379e+04, -107.38656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q13-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.56257252, 0.0864796514, -6.25831596e-05, 2.40500469e-08, -3.94890993e-12, -2.2159039e+04, 23.8681336] - [28.058138, 0.0285464861, -9.69832158e-06, 1.49895066e-09, -8.66960196e-14, -3.05466379e+04, -107.38656] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q14-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q15-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q23-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [3.79072674, 0.0890992811, -6.85921765e-05, 2.79925692e-08, -4.77076142e-12, -2.43209692e+04, 20.8836168] - [28.4438571, 0.0276525438, -9.26702496e-06, 1.41900244e-09, -8.15353368e-14, -3.24029997e+04, -110.020068] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q24-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.0216524, 0.0901244138, -6.89757624e-05, 2.87610447e-08, -5.18669299e-12, -2.39438848e+04, 24.3721723] - [28.3307086, 0.0285436428, -9.74746596e-06, 1.51180692e-09, -8.76533346e-14, -3.25161602e+04, -110.776188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q34-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.68589138, 0.0970771184, -7.95905051e-05, 3.53084661e-08, -6.62564323e-12, -2.2414288e+04, 30.4525011] - [28.6807869, 0.0281353066, -9.58211151e-06, 1.48344887e-09, -8.58991774e-14, -3.12274262e+04, -112.536507] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET14 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.49731218, 0.080153608, -5.62968106e-05, 2.05805371e-08, -3.1911367e-12, -4.53133887e+04, 22.9825311] - [25.8825405, 0.0262029247, -8.90539787e-06, 1.3770465e-09, -7.96812443e-14, -5.34321827e+04, -102.76146] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET24 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.21742782, 0.076397434, -5.30824824e-05, 1.93283291e-08, -2.96294241e-12, -4.91466213e+04, 19.6910634] - [24.5827447, 0.0265291227, -8.85055847e-06, 1.3514065e-09, -7.75076694e-14, -5.64832629e+04, -94.944083] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET32 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-0.310767276, 0.0919830887, -7.10159988e-05, 2.85027261e-08, -4.8189155e-12, -4.70357359e+04, 36.9180837] - [27.8409221, 0.0243352401, -8.23613901e-06, 1.2715117e-09, -7.35397855e-14, -5.65273476e+04, -113.486407] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O12-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.16813628, 0.0997893684, -7.94600666e-05, 3.24779212e-08, -5.43847324e-12, -3.08774421e+04, 48.6353869] - [26.4398182, 0.0260261489, -8.81968488e-06, 1.36137474e-09, -7.8684804e-14, -4.05339459e+04, -108.496715] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O13-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-5.87404387, 0.106899476, -8.76245583e-05, 3.71326645e-08, -6.46053671e-12, -3.11989569e+04, 60.9832401] - [25.4629106, 0.0272623626, -9.24125642e-06, 1.42660936e-09, -8.2458223e-14, -4.12893919e+04, -104.818836] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O14-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-9.8056352, 0.120416412, -1.06242274e-04, 4.88266974e-08, -9.17262907e-12, -4.05653606e+04, 79.061842] - [24.5656595, 0.0285283025, -9.69282356e-06, 1.49844211e-09, -8.66890301e-14, -5.1264609e+04, -101.343306] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O15-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-10.2807378, 0.122167403, -1.06802615e-04, 4.85836133e-08, -9.06096413e-12, -4.26400908e+04, 76.5730109] - [25.081266, 0.028754151, -9.82374389e-06, 1.52441144e-09, -8.84255093e-14, -5.37608864e+04, -109.431874] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O23-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-3.20823597, 0.10252515, -8.46520157e-05, 3.57123084e-08, -6.1065774e-12, -3.29754751e+04, 47.3005044] - [26.9564039, 0.0252133315, -8.46015924e-06, 1.29728465e-09, -7.46387394e-14, -4.25666071e+04, -111.965291] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O24-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-5.87980507, 0.109526575, -9.28036198e-05, 4.04107336e-08, -7.14303702e-12, -3.33025911e+04, 59.4841827] - [25.9111942, 0.0264899573, -8.89134224e-06, 1.36353586e-09, -7.84507854e-14, -4.32839593e+04, -107.869483] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O34-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1443.0, 5000.0] data: - [-2.46047686, 0.102271671, -8.46513355e-05, 3.51710248e-08, -5.82011671e-12, -3.52093964e+04, 41.9823692] - [28.0583928, 0.023792822, -7.8731019e-06, 1.19630476e-09, -6.84039421e-14, -4.48105724e+04, -118.923978] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C5H9O12-5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-4.90851532, 0.0767410775, -6.34872722e-05, 2.70566366e-08, -4.68541416e-12, 7102.78863, 52.2482986] - [17.1692866, 0.0196439921, -6.56270756e-06, 1.00313537e-09, -5.75797826e-14, 125.85551, -64.1527883] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.005 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10O1-2' - name: C5H9O23-5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-4.86790419, 0.0788395088, -6.73312762e-05, 2.96416873e-08, -5.29512179e-12, 4998.37842, 50.5893346] - [17.7401551, 0.0192298085, -6.43473125e-06, 9.84654362e-10, -5.6562483e-14, -2048.07958, -68.2331109] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.009 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10O1-2' - name: C6KET13O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [3.42720677, 0.0632139286, -3.06605559e-05, 3.22529157e-09, 1.02741437e-12, -2.72614788e+04, 17.3416197] - [24.3086453, 0.0235169486, -8.03437802e-06, 1.24733142e-09, -7.23954247e-14, -3.52052246e+04, -97.6607246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET23O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [3.00674234, 0.0663980325, -3.99687161e-05, 1.20561595e-08, -1.60012169e-12, -3.02412204e+04, 20.0098325] - [22.9408073, 0.0251899756, -8.71525786e-06, 1.36369341e-09, -7.95562705e-14, -3.77180569e+04, -89.0144847] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET31O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1305.0, 5000.0] data: - [4.83509392, 0.0526356426, -1.74754902e-05, -2.84155825e-09, 1.84424254e-12, -2.91025006e+04, 12.1464836] - [22.0864552, 0.0246779992, -8.28346973e-06, 1.27113585e-09, -7.31921565e-14, -3.61493911e+04, -84.6129269] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET36O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1305.0, 5000.0] data: - [4.83509392, 0.0526356426, -1.74754902e-05, -2.84155825e-09, 1.84424254e-12, -2.91025006e+04, 12.1464836] - [22.0864552, 0.0246779992, -8.28346973e-06, 1.27113585e-09, -7.31921565e-14, -3.61493911e+04, -84.6129269] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6H12OOH1-5O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1535.0, 5000.0] data: - [2.81115915, 0.0778875982, -4.01754335e-05, 5.95117871e-09, 7.3779229e-13, -2.70824846e+04, 23.3229855] - [29.2647989, 0.0269146554, -9.38475487e-06, 1.47659709e-09, -8.64902012e-14, -3.71428582e+04, -122.241263] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH2-5O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.7790204, 0.0931728362, -7.71092161e-05, 3.46143595e-08, -6.53501894e-12, -2.92040693e+04, 24.9121411] - [27.0100981, 0.0275803123, -9.32839137e-06, 1.43724826e-09, -8.29386001e-14, -3.73206361e+04, -108.313782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH3-4O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.7790204, 0.0931728362, -7.71092161e-05, 3.46143595e-08, -6.53501894e-12, -2.92040693e+04, 24.9121411] - [27.0100981, 0.0275803123, -9.32839137e-06, 1.43724826e-09, -8.29386001e-14, -3.73206361e+04, -108.313782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12-3 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [-0.451337943, 0.0639334722, -3.83691728e-05, 1.25008348e-08, -1.9380607e-12, -8722.94042, 30.2019568] - [17.0313735, 0.0273270171, -9.28504971e-06, 1.43523149e-09, -8.30182955e-14, -1.52946516e+04, -65.3604274] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 485.857 diameter: 5.328 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H111-6 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1395.22, 5000.0] data: - [-0.361950732, 0.0657935409, -4.65151194e-05, 1.81467111e-08, -3.05487535e-12, 1.70347411e+04, 32.5272566] - [9.93897544, 0.0364017228, -1.4869012e-05, 2.78092587e-09, -1.95085546e-13, 1.41529625e+04, -20.6516045] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H113-1 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1393.79, 5000.0] data: - [-0.33450241, 0.0635202886, -4.29069356e-05, 1.59971266e-08, -2.59666109e-12, 1.59675056e+04, 32.579258] - [9.08166706, 0.037176319, -1.51634759e-05, 2.83284072e-09, -1.98557335e-13, 1.32894102e+04, -16.202851] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H12OH-3J2 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.946955519, 0.0762927654, -5.64637371e-05, 2.34273917e-08, -4.25937528e-12, -1.9751109e+04, 28.2458327] - [20.8484871, 0.0276635202, -9.2546267e-06, 1.41532103e-09, -8.12482889e-14, -2.64909939e+04, -77.9883409] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H13OH-1' - name: C6H12OH-2O2-3 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [0.883255595, 0.0942865174, -7.90654123e-05, 3.60734602e-08, -6.88969793e-12, -3.88612081e+04, 30.3775915] - [25.846439, 0.0281918402, -9.45730022e-06, 1.44892549e-09, -8.32798272e-14, -4.67730091e+04, -101.011767] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D4O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1370.11, 5000.0] data: - [1.7687883, 0.0658107756, -4.46678741e-05, 1.606071e-08, -2.39018468e-12, -2997.83963, 22.1386935] - [12.6657381, 0.0359578334, -1.44960501e-05, 2.68722296e-09, -1.87356408e-13, -6120.34155, -34.4588164] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H111O2-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.92955332, 0.0749359853, -5.66173325e-05, 2.26836792e-08, -3.73297405e-12, -3353.19841, 23.4414] - [22.012746, 0.0250305089, -8.44788005e-06, 1.29961995e-09, -7.49145826e-14, -1.00188331e+04, -83.3381314] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H112O2-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1402.95, 5000.0] data: - [1.76995608, 0.074122548, -5.6726067e-05, 2.40831333e-08, -4.35521253e-12, -4378.06397, 23.5749268] - [13.9424116, 0.0376679267, -1.53282823e-05, 2.85924934e-09, -2.00200736e-13, -7645.0573, -38.7161628] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH3-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.77069466, 0.0670807308, -4.32322913e-05, 1.40294039e-08, -1.81029982e-12, 4514.2583, 23.6493714] - [21.5700881, 0.0253321791, -8.62995595e-06, 1.33620824e-09, -7.73768877e-14, -2214.38547, -78.0542849] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH4-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.26586836, 0.0698662217, -5.04186993e-05, 1.92493836e-08, -3.03035126e-12, 3058.5203, 18.8792223] - [22.0155572, 0.0246505539, -8.32697255e-06, 1.28178428e-09, -7.39173829e-14, -3303.59199, -81.3007441] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH5-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1408.96, 5000.0] data: - [0.983795924, 0.0805902009, -6.73299428e-05, 3.06417785e-08, -5.79798731e-12, 4748.4794, 28.7662658] - [15.4699741, 0.0356456938, -1.44997178e-05, 2.70460108e-09, -1.89394242e-13, 989.405742, -44.8594954] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH4-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1360.8, 5000.0] data: - [2.35521056, 0.0634817862, -3.67573312e-05, 9.94238162e-09, -8.7902011e-13, 3449.40489, 26.4226208] - [12.3608873, 0.0390479419, -1.59923134e-05, 2.99759853e-09, -2.1065739e-13, 344.578553, -26.4927197] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH6-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1396.27, 5000.0] data: - [0.208294716, 0.0773881889, -5.78377377e-05, 2.3513132e-08, -4.07093391e-12, -2028.87744, 32.2271912] - [13.5003129, 0.0391498723, -1.6239503e-05, 3.07050371e-09, -2.17100346e-13, -5724.93715, -36.2988687] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: ETES1 composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1422.21, 5000.0] data: - [-5.28077909, 0.0932386713, -8.90927118e-05, 4.38304868e-08, -8.50536102e-12, -7596.84854, 50.1060785] - [15.0688819, 0.0277273687, -1.02636908e-05, 1.79146316e-09, -1.19663281e-13, -1.26333333e+04, -52.4500268] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH3-4O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.50241018, 0.0823375954, -5.99387796e-05, 2.246597e-08, -3.42215274e-12, -1.39743273e+04, 27.7019243] - [26.0829766, 0.0263000424, -8.99392041e-06, 1.39627332e-09, -8.10096689e-14, -2.202644e+04, -98.5315359] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH4-5O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [3.41587331, 0.0884559438, -7.36098456e-05, 3.16343518e-08, -5.44488858e-12, -1.56530458e+04, 19.8097643] - [27.8659514, 0.0240811748, -8.07515216e-06, 1.23707314e-09, -7.11067429e-14, -2.33250739e+04, -108.769119] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH5-6O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.01243168, 0.0865102458, -6.8612558e-05, 2.82393285e-08, -4.70770578e-12, -1.34609185e+04, 23.6273063] - [27.3808954, 0.0250332777, -8.52046483e-06, 1.31855956e-09, -7.63300748e-14, -2.14206017e+04, -105.550332] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH4-5O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1399.16, 5000.0] data: - [2.8415704, 0.0850069914, -6.85091452e-05, 2.9839081e-08, -5.4151262e-12, -1.52380585e+04, 23.5909578] - [18.3679322, 0.0384091023, -1.56926047e-05, 2.93662082e-09, -2.06139204e-13, -1.93844763e+04, -55.804632] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH6-4O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1390.23, 5000.0] data: - [2.66686506, 0.0816536465, -6.05286271e-05, 2.40307062e-08, -4.02313964e-12, -1.30736672e+04, 26.4172913] - [17.1905548, 0.0405755313, -1.68665433e-05, 3.19416194e-09, -2.2611703e-13, -1.71593599e+04, -48.6632596] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET34 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1396.61, 5000.0] data: - [0.159341764, 0.0865222868, -7.02401114e-05, 2.99694779e-08, -5.32978505e-12, -3.15045657e+04, 33.907681] - [17.5286075, 0.0365288037, -1.57172811e-05, 3.04752666e-09, -2.19351298e-13, -3.6339323e+04, -55.6441764] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET45 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1396.36, 5000.0] data: - [0.445701514, 0.0848150749, -6.9183894e-05, 2.98199921e-08, -5.33801904e-12, -3.20263156e+04, 32.7495798] - [17.1554635, 0.0359945941, -1.52310103e-05, 2.92032067e-09, -2.08562738e-13, -3.6607858e+04, -53.1469859] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET56 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1397.78, 5000.0] data: - [-0.049273496, 0.0871139808, -7.25342963e-05, 3.18430364e-08, -5.77984592e-12, -2.97560366e+04, 36.1937777] - [17.3475977, 0.0357327923, -1.5103868e-05, 2.89396532e-09, -2.06587607e-13, -3.44799655e+04, -53.0550776] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D2KET45 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1394.1, 5000.0] data: - [0.480450969, 0.0828169257, -6.426953e-05, 2.62531204e-08, -4.50452451e-12, -3.25884911e+04, 32.6316845] - [16.6239655, 0.0374447025, -1.60975835e-05, 3.11928912e-09, -2.24410096e-13, -3.71720635e+04, -50.9538746] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D2KET64 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1365.02, 5000.0] data: - [2.7144707, 0.0675933353, -4.1979004e-05, 1.24126046e-08, -1.31243953e-12, -2.98655648e+04, 24.095663] - [14.6713226, 0.0378584472, -1.58231664e-05, 3.00839548e-09, -2.13582659e-13, -3.35388497e+04, -38.9798722] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC5H11CO composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.86220934, 0.0610502826, -3.37923132e-05, 8.4598068e-09, -7.62058122e-13, -1.4491242e+04, 23.7741801] - [20.0712533, 0.0247109029, -8.46937882e-06, 1.31698154e-09, -7.65012214e-14, -2.14108014e+04, -76.2027241] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5H10CHO-4 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [2.67207583, 0.0531515315, -2.01351632e-05, -8.61689332e-10, 1.48357706e-12, -9920.28986, 22.5659604] - [19.1787632, 0.0251424561, -8.54947751e-06, 1.32258961e-09, -7.65569904e-14, -1.65974046e+04, -69.6530244] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H101-5 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-1.21046499, 0.0652237687, -4.72810055e-05, 1.87420247e-08, -3.20571254e-12, 7959.92435, 33.3283154] - [16.045603, 0.0234774145, -7.85797929e-06, 1.20200542e-09, -6.90100029e-14, 2125.37311, -58.8374564] note: '\COMMENT: 13 THERM' transport: model: gas geometry: nonlinear well-depth: 337.788 diameter: 5.608 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H10' - name: C6H13-2 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.454637637, 0.0628019923, -3.243499e-05, 7.20118844e-09, -4.64646463e-13, 340.16471, 29.9234364] - [18.0640936, 0.0285111833, -9.67861302e-06, 1.49502045e-09, -8.6430371e-14, -6449.20389, -67.0815829] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 489.224 diameter: 5.349 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13OOH-3 composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.381539135, 0.088929837, -6.69259878e-05, 2.77211133e-08, -5.00711364e-12, -3.50573724e+04, 29.9551] - [24.8832119, 0.0296512073, -1.01015279e-05, 1.56407586e-09, -9.05729002e-14, -4.3409345e+04, -101.035357] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H13O-1 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.15865136, 0.0725154472, -4.46809101e-05, 1.39503117e-08, -1.86716504e-12, -1.49316546e+04, 26.1055875] - [22.0928922, 0.0279119481, -9.53349733e-06, 1.47885354e-09, -8.57536878e-14, -2.26149126e+04, -87.8500221] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 540.597 diameter: 5.662 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.68641671, 0.0741579917, -4.60243869e-05, 1.47710288e-08, -2.08194235e-12, -9791.81859, 29.3854842] - [22.7895146, 0.0289701974, -9.88728294e-06, 1.53286753e-09, -8.88486536e-14, -1.75354587e+04, -85.4472703] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.40855093, 0.0787360508, -5.74293964e-05, 2.33017506e-08, -4.17826749e-12, -1.19575914e+04, 22.6056] - [23.6864065, 0.028011599, -9.51112192e-06, 1.46925773e-09, -8.49419123e-14, -1.93009261e+04, -91.4434796] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.758445787, 0.085395275, -6.56626784e-05, 2.76941501e-08, -5.05141105e-12, -1.03382836e+04, 30.4764866] - [24.303907, 0.0276074809, -9.39913372e-06, 1.45469578e-09, -8.42141472e-14, -1.82748634e+04, -95.0976951] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-6 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.758445787, 0.085395275, -6.56626784e-05, 2.76941501e-08, -5.05141105e-12, -1.03382836e+04, 30.4764866] - [24.303907, 0.0276074809, -9.39913372e-06, 1.45469578e-09, -8.42141472e-14, -1.82748634e+04, -95.0976951] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O1-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-11.703103, 0.111250034, -9.45049673e-05, 4.22747595e-08, -7.81949941e-12, -3.24616712e+04, 78.1181547] - [19.9284959, 0.028696741, -9.76084126e-06, 1.50996782e-09, -8.73930262e-14, -4.25228305e+04, -88.642698] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O3-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-5.48903069, 0.0957628173, -7.97925253e-05, 3.4622676e-08, -6.1325528e-12, -2.2669774e+04, 52.0903574] - [21.4267419, 0.0253570884, -8.4389421e-06, 1.28635266e-09, -7.36861092e-14, -3.11200022e+04, -89.5794358] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15696694, 0.094838484, -7.60143157e-05, 3.31830422e-08, -6.17517686e-12, -3.04747979e+04, 25.692964] - [28.3590321, 0.0287735842, -9.78879765e-06, 1.51428335e-09, -8.76360651e-14, -3.91217364e+04, -113.411022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15696694, 0.094838484, -7.60143157e-05, 3.31830422e-08, -6.17517686e-12, -3.04747979e+04, 25.692964] - [28.3590321, 0.0287735842, -9.78879765e-06, 1.51428335e-09, -8.76360651e-14, -3.91217364e+04, -113.411022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H11-1D4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.20480007, 0.080620684, -6.14571221e-05, 2.47813915e-08, -4.09733541e-12, -2.00445024e+04, 26.3147292] - [22.9596533, 0.0263912128, -8.92644477e-06, 1.37527844e-09, -7.93587637e-14, -2.72471781e+04, -89.2912586] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [1.25017453, 0.0733053158, -4.76541062e-05, 1.57770537e-08, -2.10618813e-12, -1.97071294e+04, 28.7763983] - [21.6124074, 0.0278156187, -9.48004046e-06, 1.46819756e-09, -8.50332352e-14, -2.69827248e+04, -81.3105422] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-3D2OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.970723104, 0.0746193255, -4.97080327e-05, 1.70372296e-08, -2.37554749e-12, -1.9691595e+04, 30.042419] - [21.5959786, 0.0277642133, -9.44785997e-06, 1.46167023e-09, -8.4592316e-14, -2.69790749e+04, -81.1832252] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q12-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.93044828, 0.0939680848, -6.83942556e-05, 2.55723203e-08, -4.04536562e-12, -2.04067982e+04, 30.7015862] - [30.9468859, 0.0269623754, -9.3484394e-06, 1.46514666e-09, -8.55805589e-14, -3.04782608e+04, -125.309946] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q13-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.93044828, 0.0939680848, -6.83942556e-05, 2.55723203e-08, -4.04536562e-12, -2.04067982e+04, 30.7015862] - [30.9468859, 0.0269623754, -9.3484394e-06, 1.46514666e-09, -8.55805589e-14, -3.04782608e+04, -125.309946] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q14-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.93044828, 0.0939680848, -6.83942556e-05, 2.55723203e-08, -4.04536562e-12, -2.04067982e+04, 30.7015862] - [30.9468859, 0.0269623754, -9.3484394e-06, 1.46514666e-09, -8.55805589e-14, -3.04782608e+04, -125.309946] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q15-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.70849268, 0.093781549, -7.30821247e-05, 3.12422838e-08, -5.80498576e-12, -2.03264065e+04, 32.2944361] - [28.2883945, 0.0289369583, -9.96190727e-06, 1.55346138e-09, -9.0409159e-14, -2.93582568e+04, -109.664709] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q23-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.68589138, 0.0970771184, -7.95905051e-05, 3.53084661e-08, -6.62564323e-12, -2.2414288e+04, 30.4525011] - [28.6807869, 0.0281353066, -9.58211151e-06, 1.48344887e-09, -8.58991774e-14, -3.12274262e+04, -112.536507] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q24-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.68589138, 0.0970771184, -7.95905051e-05, 3.53084661e-08, -6.62564323e-12, -2.2414288e+04, 30.4525011] - [28.6807869, 0.0281353066, -9.58211151e-06, 1.48344887e-09, -8.58991774e-14, -3.12274262e+04, -112.536507] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q34-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.0216524, 0.0901244138, -6.89757624e-05, 2.87610447e-08, -5.18669299e-12, -2.39438848e+04, 24.3721723] - [28.3307086, 0.0285436428, -9.74746596e-06, 1.51180692e-09, -8.76533346e-14, -3.25161602e+04, -110.776188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET15 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.49731218, 0.080153608, -5.62968106e-05, 2.05805371e-08, -3.1911367e-12, -4.53133887e+04, 22.9825311] - [25.8825405, 0.0262029247, -8.90539787e-06, 1.3770465e-09, -7.96812443e-14, -5.34321827e+04, -102.76146] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET25 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.21742782, 0.076397434, -5.30824824e-05, 1.93283291e-08, -2.96294241e-12, -4.91466213e+04, 19.6910634] - [24.5827447, 0.0265291227, -8.85055847e-06, 1.3514065e-09, -7.75076694e-14, -5.64832629e+04, -94.944083] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET34 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-0.310767276, 0.0919830887, -7.10159988e-05, 2.85027261e-08, -4.8189155e-12, -4.70357359e+04, 36.9180837] - [27.8409221, 0.0243352401, -8.23613901e-06, 1.2715117e-09, -7.35397855e-14, -5.65273476e+04, -113.486407] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O12-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1432.0, 5000.0] data: - [-2.42994662, 0.0997036964, -7.99552402e-05, 3.23639638e-08, -5.26493776e-12, -3.31123778e+04, 43.3452674] - [27.4037429, 0.0247674765, -8.29487594e-06, 1.27052501e-09, -7.30489658e-14, -4.27099221e+04, -114.63939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O13-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-5.26801286, 0.107502873, -8.94460454e-05, 3.80325364e-08, -6.55134342e-12, -3.34152713e+04, 56.2911974] - [26.3085971, 0.0261546948, -8.77769854e-06, 1.3461215e-09, -7.74534976e-14, -4.34159662e+04, -110.286172] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O14-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-7.55399004, 0.113086385, -9.48747959e-05, 4.06788319e-08, -7.0633028e-12, -4.30194194e+04, 66.8483527] - [25.63822, 0.0271509666, -9.12183288e-06, 1.39988818e-09, -8.05862525e-14, -5.34946428e+04, -108.110958] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O15-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-9.9689967, 0.124044896, -1.10834991e-04, 5.11623243e-08, -9.5991493e-12, -4.48088539e+04, 73.2622014] - [25.751433, 0.0279489406, -9.49498364e-06, 1.46787433e-09, -8.49251091e-14, -5.58431554e+04, -113.967194] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O23-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-3.20823597, 0.10252515, -8.46520157e-05, 3.57123084e-08, -6.1065774e-12, -3.29754751e+04, 47.3005044] - [26.9564039, 0.0252133315, -8.46015924e-06, 1.29728465e-09, -7.46387394e-14, -4.25666071e+04, -111.965291] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O24-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-5.87980507, 0.109526575, -9.28036198e-05, 4.04107336e-08, -7.14303702e-12, -3.33025911e+04, 59.4841827] - [25.9111942, 0.0264899573, -8.89134224e-06, 1.36353586e-09, -7.84507854e-14, -4.32839593e+04, -107.869483] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O25-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-9.63579229, 0.122236504, -1.10423358e-04, 5.15750051e-08, -9.74937274e-12, -4.26933027e+04, 76.7629856] - [24.8755287, 0.0278565097, -9.37289923e-06, 1.43948573e-09, -8.28962898e-14, -5.31918231e+04, -103.568733] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C4H7O12-4 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1521.0, 5000.0] data: - [-3.45280587, 0.060833365, -5.31000621e-05, 2.33146681e-08, -4.00503447e-12, 9807.44909, 43.410513] - [13.4570917, 0.0140456552, -4.31981858e-06, 6.22563489e-10, -3.42463069e-14, 4890.06156, -44.4484157] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8O1-2' - name: C5H9O13-5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1458.0, 5000.0] data: - [-6.38653019, 0.0801504188, -6.92001891e-05, 3.06195824e-08, -5.39547092e-12, 6559.99094, 58.6034762] - [15.5990028, 0.0200371413, -6.41154602e-06, 9.50807571e-10, -5.34042125e-14, 8.21438547, -56.0325405] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.006 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10O1-2' - name: C5H9O24-1 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-6.69363847, 0.0843054358, -7.7080246e-05, 3.6043351e-08, -6.86441848e-12, 4498.32186, 58.4685952] - [14.0157807, 0.0251554423, -1.11149003e-05, 2.14885206e-09, -1.44559627e-13, -1540.10014, -48.8427809] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.01 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10O1-2' - name: C6KET14O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [3.42720677, 0.0632139286, -3.06605559e-05, 3.22529157e-09, 1.02741437e-12, -2.72614788e+04, 17.3416197] - [24.3086453, 0.0235169486, -8.03437802e-06, 1.24733142e-09, -7.23954247e-14, -3.52052246e+04, -97.6607246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET24O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1530.0, 5000.0] data: - [4.38771763, 0.060018652, -3.23494872e-05, 6.89053909e-09, -1.46380882e-13, -3.11570191e+04, 12.6906161] - [21.7184075, 0.0247007497, -8.21787847e-06, 1.25253279e-09, -7.17484997e-14, -3.75462146e+04, -81.9754408] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET32O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [4.12858336, 0.0594505275, -2.9044182e-05, 4.89197474e-09, 9.83287656e-14, -3.04054509e+04, 14.6899879] - [22.3075626, 0.0254572934, -8.74888878e-06, 1.36294097e-09, -7.92726719e-14, -3.75257518e+04, -85.9030695] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6H12OOH1-2O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1535.0, 5000.0] data: - [2.81115915, 0.0778875982, -4.01754335e-05, 5.95117871e-09, 7.3779229e-13, -2.70824846e+04, 23.3229855] - [29.2647989, 0.0269146554, -9.38475487e-06, 1.47659709e-09, -8.64902012e-14, -3.71428582e+04, -122.241263] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH2-1O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.10208248, 0.0841529101, -6.10455881e-05, 2.3581431e-08, -3.89731435e-12, -2.72908501e+04, 20.397529] - [26.83942, 0.0278771803, -9.46581223e-06, 1.46245818e-09, -8.45621758e-14, -3.54093277e+04, -106.753584] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH2-6O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.10208248, 0.0841529101, -6.10455881e-05, 2.3581431e-08, -3.89731435e-12, -2.72908501e+04, 20.397529] - [26.83942, 0.0278771803, -9.46581223e-06, 1.46245818e-09, -8.45621758e-14, -3.54093277e+04, -106.753584] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH3-5O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.7790204, 0.0931728362, -7.71092161e-05, 3.46143595e-08, -6.53501894e-12, -2.92040693e+04, 24.9121411] - [27.0100981, 0.0275803123, -9.32839137e-06, 1.43724826e-09, -8.29386001e-14, -3.73206361e+04, -108.313782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H111-3 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.914871918, 0.0673523602, -4.61644037e-05, 1.66552125e-08, -2.49204834e-12, 9134.9081, 32.8438214] - [17.3694537, 0.0249922516, -8.49301336e-06, 1.31272289e-09, -7.59221486e-14, 2729.01619, -65.5129899] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H112-4 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1390.92, 5000.0] data: - [-1.03071475, 0.0662899685, -4.55234041e-05, 1.70966602e-08, -2.7636822e-12, 8101.99987, 33.4670241] - [9.26137964, 0.0375025635, -1.53038683e-05, 2.8604296e-09, -2.00575663e-13, 5179.4079, -19.8442222] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H12OH-1J2 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.5287969, 0.0702411418, -4.39606425e-05, 1.4075012e-08, -1.82860462e-12, -1.77206486e+04, 27.2130211] - [20.5219095, 0.0285941986, -9.71574333e-06, 1.50154769e-09, -8.68352394e-14, -2.46176531e+04, -75.803961] note: '\COMMENT: THERM 5/28/20' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H13OH-1' - name: C6H12OH-3J4 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.946955519, 0.0762927654, -5.64637371e-05, 2.34273917e-08, -4.25937528e-12, -1.9751109e+04, 28.2458327] - [20.8484871, 0.0276635202, -9.2546267e-06, 1.41532103e-09, -8.12482889e-14, -2.64909939e+04, -77.9883409] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H13OH-1' - name: C6H12OH-3O2-2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [0.883255595, 0.0942865174, -7.90654123e-05, 3.60734602e-08, -6.88969793e-12, -3.88612081e+04, 30.3775915] - [25.846439, 0.0281918402, -9.45730022e-06, 1.44892549e-09, -8.32798272e-14, -4.67730091e+04, -101.011767] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H10D14 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.0153027432, 0.0584063974, -3.69940602e-05, 1.22569324e-08, -1.6916745e-12, 6896.69928, 29.3057493] - [15.5241178, 0.0240819766, -8.19325181e-06, 1.26730804e-09, -7.33300825e-14, 1249.95741, -54.9383757] note: '\COMMENT: 10/15/19' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H111O2-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.92955332, 0.0749359853, -5.66173325e-05, 2.26836792e-08, -3.73297405e-12, -3353.19841, 23.4414] - [22.012746, 0.0250305089, -8.44788005e-06, 1.29961995e-09, -7.49145826e-14, -1.00188331e+04, -83.3381314] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H112O2-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1393.07, 5000.0] data: - [1.59835457, 0.0707450399, -4.86878262e-05, 1.82233892e-08, -2.94859459e-12, -2213.93949, 26.3886395] - [12.7826456, 0.039805532, -1.6488267e-05, 3.1140039e-09, -2.19978436e-13, -5427.06179, -31.6736724] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH3-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.4694996, 0.064680861, -3.78271665e-05, 1.00356217e-08, -8.3487876e-13, 4479.16127, 26.4729896] - [21.0667569, 0.0255172829, -8.64323807e-06, 1.33325289e-09, -7.70087155e-14, -2327.70662, -74.7891068] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH4-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1408.96, 5000.0] data: - [0.983795924, 0.0805902009, -6.73299428e-05, 3.06417785e-08, -5.79798731e-12, 4748.4794, 28.7662658] - [15.4699741, 0.0356456938, -1.44997178e-05, 2.70460108e-09, -1.89394242e-13, 989.405742, -44.8594954] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH6-3 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.245107229, 0.0788645928, -5.90854351e-05, 2.32584378e-08, -3.76908322e-12, -986.790631, 32.6414236] - [22.3123426, 0.0253595522, -8.69054653e-06, 1.35096088e-09, -7.84491712e-14, -8470.3903, -85.2050323] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH4-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1389.49, 5000.0] data: - [1.16058284, 0.0723179199, -5.1352533e-05, 1.9691909e-08, -3.21276165e-12, 5073.54379, 30.6887946] - [13.2221534, 0.0385438687, -1.58799953e-05, 2.98845729e-09, -2.10595897e-13, 1653.10405, -31.7725605] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH6-5 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1371.4, 5000.0] data: - [2.32197373, 0.0647336913, -3.88986617e-05, 1.14827845e-08, -1.28197881e-12, 4204.75856, 26.0644558] - [12.474878, 0.039319293, -1.62096519e-05, 3.05191621e-09, -2.15142541e-13, 1093.49165, -27.4536454] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: MVOX composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1409.02, 5000.0] data: - [-7.14592339, 0.0966169909, -9.10452051e-05, 4.41929175e-08, -8.47634879e-12, -8049.99356, 58.5360494] - [14.0263817, 0.0292422398, -1.08896943e-05, 1.9102093e-09, -1.28105123e-13, -1.33509941e+04, -48.4117622] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH3-5O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.50241018, 0.0823375954, -5.99387796e-05, 2.246597e-08, -3.42215274e-12, -1.39743273e+04, 27.7019243] - [26.0829766, 0.0263000424, -8.99392041e-06, 1.39627332e-09, -8.10096689e-14, -2.202644e+04, -98.5315359] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH4-6O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.01243168, 0.0865102458, -6.8612558e-05, 2.82393285e-08, -4.70770578e-12, -1.34609185e+04, 23.6273063] - [27.3808954, 0.0250332777, -8.52046483e-06, 1.31855956e-09, -7.63300748e-14, -2.14206017e+04, -105.550332] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH6-3O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.69032882, 0.0799749995, -5.08924717e-05, 1.47091083e-08, -1.43527552e-12, -1.19677274e+04, 28.1305324] - [28.2410379, 0.0251334597, -8.74367088e-06, 1.37343804e-09, -8.03486455e-14, -2.11959799e+04, -110.595879] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH4-6O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1390.23, 5000.0] data: - [2.66686506, 0.0816536465, -6.05286271e-05, 2.40307062e-08, -4.02313964e-12, -1.30736672e+04, 26.4172913] - [17.1905548, 0.0405755313, -1.68665433e-05, 3.19416194e-09, -2.2611703e-13, -1.71593599e+04, -48.6632596] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH6-5O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1404.12, 5000.0] data: - [2.80429869, 0.0862750557, -7.0670851e-05, 3.1389556e-08, -5.81984711e-12, -1.44820591e+04, 23.2517841] - [18.4869175, 0.038672119, -1.59056397e-05, 2.99002517e-09, -2.10555253e-13, -1.86374722e+04, -56.7935278] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET35 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1376.97, 5000.0] data: - [3.68234675, 0.069070892, -4.77548371e-05, 1.71862444e-08, -2.55108905e-12, -3.36196524e+04, 16.5208011] - [15.8775085, 0.0361695241, -1.49838347e-05, 2.83124205e-09, -2.0011862e-13, -3.7166288e+04, -47.0051748] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET46 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1358.9, 5000.0] data: - [3.76983012, 0.0639998053, -3.83887863e-05, 1.07588894e-08, -1.00331121e-12, -3.19713955e+04, 18.3140442] - [14.6512833, 0.0372331837, -1.53801285e-05, 2.90055645e-09, -2.04747921e-13, -3.53310204e+04, -39.1679318] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET63 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.87902754, 0.0687871609, -4.32796386e-05, 1.26400261e-08, -1.27894546e-12, -2.88521717e+04, 23.8653276] - [23.7070177, 0.0236281424, -8.07133939e-06, 1.25241902e-09, -7.26474531e-14, -3.63202717e+04, -89.0415434] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D2KET46 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1368.37, 5000.0] data: - [3.83722373, 0.0619440319, -3.36334654e-05, 7.50375782e-09, -2.87664293e-13, -3.25398979e+04, 18.0369162] - [13.8553753, 0.0391514005, -1.64885845e-05, 3.15051732e-09, -2.24426072e-13, -3.57973917e+04, -35.5080068] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D2KET65 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1398.45, 5000.0] data: - [-0.660033628, 0.0896365214, -7.46215666e-05, 3.26174926e-08, -5.91413039e-12, -2.91608319e+04, 38.2629776] - [17.5506456, 0.0364360347, -1.56589164e-05, 3.0339157e-09, -2.18260897e-13, -3.41651593e+04, -55.3732426] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC5H10CHO-1 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.403820084, 0.0667650212, -4.04412017e-05, 1.17460295e-08, -1.35738688e-12, -1.27984101e+04, 28.8908916] - [20.64821, 0.0243700759, -8.38484086e-06, 1.30722981e-09, -7.60729502e-14, -2.02672135e+04, -81.5089367] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NC5H10CHO-5 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.4180384, 0.0625623008, -3.6064998e-05, 9.92021712e-09, -1.09833826e-12, -8293.91556, 27.0450318] - [19.9255677, 0.0247873156, -8.48543707e-06, 1.31842819e-09, -7.65429548e-14, -1.52490081e+04, -74.2842727] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H9-A composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-3.07057286, 0.0754999829, -6.71873308e-05, 3.26685613e-08, -6.63011558e-12, 2.64815804e+04, 41.9081305] - [17.0842767, 0.0208842788, -7.14529004e-06, 1.10943563e-09, -6.43676989e-14, 2.01166785e+04, -63.9170634] note: '\COMMENT: 12 THERM' transport: model: gas geometry: nonlinear well-depth: 346.876 diameter: 5.564 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13-3 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.454637637, 0.0628019923, -3.243499e-05, 7.20118844e-09, -4.64646463e-13, 340.16471, 29.9234364] - [18.0640936, 0.0285111833, -9.67861302e-06, 1.49502045e-09, -8.6430371e-14, -6449.20389, -67.0815829] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 489.224 diameter: 5.349 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13O2-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.621119583, 0.0861148598, -6.47376069e-05, 2.5953296e-08, -4.29274257e-12, -1.62550377e+04, 36.7860405] - [22.8914465, 0.0285188611, -9.66630052e-06, 1.55250374e-09, -9.36209447e-14, -2.41827222e+04, -88.5940836] note: 5/20/20THERM transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H13O-2 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.32263781, 0.0738747571, -4.88923554e-05, 1.71124944e-08, -2.59808447e-12, -1.70378453e+04, 23.9704515] - [21.8292052, 0.0277008387, -9.36457645e-06, 1.44248495e-09, -8.32314882e-14, -2.43069612e+04, -86.7599555] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 540.597 diameter: 5.662 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.68641671, 0.0741579917, -4.60243869e-05, 1.47710288e-08, -2.08194235e-12, -9791.81859, 29.3854842] - [22.7895146, 0.0289701974, -9.88728294e-06, 1.53286753e-09, -8.88486536e-14, -1.75354587e+04, -85.4472703] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [2.05906149, 0.076267825, -5.1334664e-05, 1.82714353e-08, -2.79595943e-12, -1.19795243e+04, 25.7023367] - [23.1606108, 0.0280956105, -9.46369942e-06, 1.45419355e-09, -8.37638675e-14, -1.93769881e+04, -87.9771551] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.40855093, 0.0787360508, -5.74293964e-05, 2.33017506e-08, -4.17826749e-12, -1.19575914e+04, 22.6056] - [23.6864065, 0.028011599, -9.51112192e-06, 1.46925773e-09, -8.49419123e-14, -1.93009261e+04, -91.4434796] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 588.653 diameter: 5.943 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O1-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-5.5144646, 0.0932860106, -7.48234241e-05, 3.14726957e-08, -5.47818653e-12, -2.05619041e+04, 54.4251123] - [20.9805167, 0.0261456832, -8.79805046e-06, 1.35121022e-09, -7.78107305e-14, -2.91288001e+04, -85.8543744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12O2-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-5.48903069, 0.0957628173, -7.97925253e-05, 3.4622676e-08, -6.1325528e-12, -2.2669774e+04, 52.779839] - [21.4267419, 0.0253570884, -8.4389421e-06, 1.28635266e-09, -7.36861092e-14, -3.11200022e+04, -88.8899542] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH1-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH2-6O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.35558675, 0.0914251798, -6.43200727e-05, 2.32096209e-08, -3.56493598e-12, -2.84440301e+04, 26.2794442] - [30.4683025, 0.0277522708, -9.61137583e-06, 1.50516303e-09, -8.78680262e-14, -3.83377423e+04, -125.334947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H12OOH3-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15696694, 0.094838484, -7.60143157e-05, 3.31830422e-08, -6.17517686e-12, -3.04747979e+04, 25.692964] - [28.3590321, 0.0287735842, -9.78879765e-06, 1.51428335e-09, -8.76360651e-14, -3.91217364e+04, -113.411022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 677.149 diameter: 6.436 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H11-1D5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.20480007, 0.080620684, -6.14571221e-05, 2.47813915e-08, -4.09733541e-12, -2.00445024e+04, 26.3147292] - [22.9596533, 0.0263912128, -8.92644477e-06, 1.37527844e-09, -7.93587637e-14, -2.72471781e+04, -89.2912586] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.43029196, 0.0774755527, -5.65172386e-05, 2.18268785e-08, -3.47496414e-12, -2.1117237e+04, 25.455938] - [22.2685637, 0.0269323798, -9.10326007e-06, 1.40187201e-09, -8.08671501e-14, -2.81611736e+04, -85.7841204] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q12-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q13-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q14-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q15-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.60790056, 0.0888754005, -6.57409463e-05, 2.67656789e-08, -4.82484971e-12, -2.17666545e+04, 28.112527] - [27.8943291, 0.0292847808, -1.00847792e-05, 1.57294057e-09, -9.15554523e-14, -3.05719403e+04, -107.687188] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q23-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.12520888, 0.0950640153, -7.64170667e-05, 3.33179171e-08, -6.18736597e-12, -2.25052715e+04, 28.5360333] - [28.7206101, 0.0281926003, -9.62199118e-06, 1.49176614e-09, -8.64680578e-14, -3.12966589e+04, -112.71528] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q24-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.12520888, 0.0950640153, -7.64170667e-05, 3.33179171e-08, -6.18736597e-12, -2.25052715e+04, 28.5360333] - [28.7206101, 0.0281926003, -9.62199118e-06, 1.49176614e-09, -8.64680578e-14, -3.12966589e+04, -112.71528] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11Q25-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.12520888, 0.0950640153, -7.64170667e-05, 3.33179171e-08, -6.18736597e-12, -2.25052715e+04, 28.5360333] - [28.7206101, 0.0281926003, -9.62199118e-06, 1.49176614e-09, -8.64680578e-14, -3.12966589e+04, -112.71528] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET12 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-2.14973033, 0.102963003, -8.75522745e-05, 3.92926405e-08, -7.4147748e-12, -4.30346245e+04, 45.5169323] - [29.0256185, 0.0240820489, -8.30639705e-06, 1.29822444e-09, -7.57124082e-14, -5.32647465e+04, -119.848218] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET21 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.804169699, 0.0942529568, -7.42665091e-05, 3.04552796e-08, -5.24480184e-12, -4.47651564e+04, 40.3632983] - [27.9607714, 0.0242379297, -8.20343155e-06, 1.26648645e-09, -7.32501537e-14, -5.43768927e+04, -113.005998] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET26 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.69173872, 0.0750266534, -4.90382648e-05, 1.67549366e-08, -2.4874431e-12, -4.69366624e+04, 24.0744193] - [24.1192811, 0.0275685546, -9.34714604e-06, 1.44293337e-09, -8.33930684e-14, -5.46106919e+04, -91.9110016] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6KET35 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1422.0, 5000.0] data: - [4.10410022, 0.0698978029, -4.0219149e-05, 9.5725728e-09, -4.4275459e-13, -4.92730636e+04, 15.5125937] - [25.2008823, 0.025586798, -8.44943107e-06, 1.28209867e-09, -7.32384055e-14, -5.68777772e+04, -99.1880777] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O12-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1432.0, 5000.0] data: - [-2.42994662, 0.0997036964, -7.99552402e-05, 3.23639638e-08, -5.26493776e-12, -3.31123778e+04, 43.3452674] - [27.4037429, 0.0247674765, -8.29487594e-06, 1.27052501e-09, -7.30489658e-14, -4.27099221e+04, -114.63939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O13-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-5.26801286, 0.107502873, -8.94460454e-05, 3.80325364e-08, -6.55134342e-12, -3.34152713e+04, 56.2911974] - [26.3085971, 0.0261546948, -8.77769854e-06, 1.3461215e-09, -7.74534976e-14, -4.34159662e+04, -110.286172] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O14-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-7.55399004, 0.113086385, -9.48747959e-05, 4.06788319e-08, -7.0633028e-12, -4.30194194e+04, 66.8483527] - [25.63822, 0.0271509666, -9.12183288e-06, 1.39988818e-09, -8.05862525e-14, -5.34946428e+04, -108.110958] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O15-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-9.9689967, 0.124044896, -1.10834991e-04, 5.11623243e-08, -9.5991493e-12, -4.48088539e+04, 73.2622014] - [25.751433, 0.0279489406, -9.49498364e-06, 1.46787433e-09, -8.49251091e-14, -5.58431554e+04, -113.967194] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O23-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1443.0, 5000.0] data: - [-2.46047686, 0.102271671, -8.46513355e-05, 3.51710248e-08, -5.82011671e-12, -3.52093964e+04, 41.9823692] - [28.0583928, 0.023792822, -7.8731019e-06, 1.19630476e-09, -6.84039421e-14, -4.48105724e+04, -118.923978] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O24-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1433.0, 5000.0] data: - [-5.26945676, 0.110015547, -9.4280475e-05, 4.10247107e-08, -7.16173845e-12, -3.55176211e+04, 54.7836894] - [26.8522312, 0.0252818726, -8.39099827e-06, 1.27724274e-09, -7.31102872e-14, -4.5460653e+04, -113.909923] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11O25-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-9.32146938, 0.124807519, -1.16350021e-04, 5.55681877e-08, -1.06228645e-11, -4.48795597e+04, 73.2980265] - [25.4725769, 0.0268960204, -8.94476389e-06, 1.36283531e-09, -7.80436306e-14, -5.5161672e+04, -107.486441] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C4H7O13-4 composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1436.0, 5000.0] data: - [-4.7719288, 0.0622931895, -5.24521126e-05, 2.27586745e-08, -3.9695647e-12, 9255.53662, 49.1938982] - [12.6383103, 0.0159453761, -5.13309123e-06, 7.64898728e-10, -4.31253622e-14, 3920.26536, -42.0695286] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8O1-2' - name: C5H9O14-5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1447.0, 5000.0] data: - [-7.61140817, 0.0815490251, -6.79372366e-05, 2.89365495e-08, -4.92941102e-12, -3225.55579, 64.1014991] - [15.4610559, 0.0206809909, -6.66141956e-06, 9.93099401e-10, -5.6011809e-14, -1.03284932e+04, -56.9972322] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.007 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H10O1-2' - name: C6KET15O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [3.42720677, 0.0632139286, -3.06605559e-05, 3.22529157e-09, 1.02741437e-12, -2.72614788e+04, 17.3416197] - [24.3086453, 0.0235169486, -8.03437802e-06, 1.24733142e-09, -7.23954247e-14, -3.52052246e+04, -97.6607246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET25O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1530.0, 5000.0] data: - [4.38771763, 0.060018652, -3.23494872e-05, 6.89053909e-09, -1.46380882e-13, -3.11570191e+04, 12.6906161] - [21.7184075, 0.0247007497, -8.21787847e-06, 1.25253279e-09, -7.17484997e-14, -3.75462146e+04, -81.9754408] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6KET34O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [4.12858336, 0.0594505275, -2.9044182e-05, 4.89197474e-09, 9.83287656e-14, -3.04054509e+04, 14.6899879] - [22.3075626, 0.0254572934, -8.74888878e-06, 1.36294097e-09, -7.92726719e-14, -3.75257518e+04, -85.9030695] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 467.0 diameter: 6.548 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC6KET12' - name: C6H12OOH1-3O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1535.0, 5000.0] data: - [2.81115915, 0.0778875982, -4.01754335e-05, 5.95117871e-09, 7.3779229e-13, -2.70824846e+04, 23.3229855] - [29.2647989, 0.0269146554, -9.38475487e-06, 1.47659709e-09, -8.64902012e-14, -3.71428582e+04, -122.241263] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH2-3O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.7790204, 0.0931728362, -7.71092161e-05, 3.46143595e-08, -6.53501894e-12, -2.92040693e+04, 24.9121411] - [27.0100981, 0.0275803123, -9.32839137e-06, 1.43724826e-09, -8.29386001e-14, -3.73206361e+04, -108.313782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH3-1O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.10208248, 0.0841529101, -6.10455881e-05, 2.3581431e-08, -3.89731435e-12, -2.72908501e+04, 20.397529] - [26.83942, 0.0278771803, -9.46581223e-06, 1.46245818e-09, -8.45621758e-14, -3.54093277e+04, -106.753584] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OOH3-6O composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [3.10208248, 0.0841529101, -6.10455881e-05, 2.3581431e-08, -3.89731435e-12, -2.72908501e+04, 20.397529] - [26.83942, 0.0278771803, -9.46581223e-06, 1.46245818e-09, -8.45621758e-14, -3.54093277e+04, -106.753584] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12-1 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.431408744, 0.0673523744, -4.35393302e-05, 1.46846079e-08, -2.05130941e-12, -7717.21826, 30.6936815] - [17.6905422, 0.0268441487, -9.13156375e-06, 1.41232697e-09, -8.17176824e-14, -1.42334221e+04, -67.3458377] note: '\COMMENT: 9/ 3/19' transport: model: gas geometry: nonlinear well-depth: 485.857 diameter: 5.328 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H111-4 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1360.18, 5000.0] data: - [0.795867376, 0.0571228406, -3.21146361e-05, 8.44477132e-09, -7.12866783e-13, 1.54158463e+04, 28.4347352] - [9.18966331, 0.0366910422, -1.48664074e-05, 2.76527694e-09, -1.93253061e-13, 1.28071307e+04, -15.9746624] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H112-5 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [298.0, 1356.4, 5000.0] data: - [1.11229739, 0.0534516842, -2.62251404e-05, 4.80153325e-09, 9.12930835e-14, 1.43323776e+04, 27.1782004] - [8.25850619, 0.0376513832, -1.52685719e-05, 2.84146226e-09, -1.98632977e-13, 1.19848732e+04, -11.1361837] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H12OH-2J1 composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.12882665, 0.077933429, -5.78628264e-05, 2.29540709e-08, -3.76055142e-12, -1.86725358e+04, 26.4835374] - [21.6778753, 0.0271851643, -9.13650238e-06, 1.4015253e-09, -8.06255019e-14, -2.55354913e+04, -82.9034809] note: '\COMMENT: THERM 5/28/20' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H13OH-1' - name: C6H12OH-1O2-2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.884875599, 0.0910253055, -7.06406275e-05, 2.97011401e-08, -5.34214724e-12, -3.67511407e+04, 31.9756457] - [26.241622, 0.0283873841, -9.6426914e-06, 1.49018659e-09, -8.61823559e-14, -4.521797e+04, -103.043492] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H12OH-3O2-4 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [0.883255595, 0.0942865174, -7.90654123e-05, 3.60734602e-08, -6.88969793e-12, -3.88612081e+04, 30.3775915] - [25.846439, 0.0281918402, -9.45730022e-06, 1.44892549e-09, -8.32798272e-14, -4.67730091e+04, -101.011767] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H112O2-1 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.330993332, 0.0756894046, -5.42522482e-05, 2.03757873e-08, -3.15246006e-12, -1019.28534, 33.6178035] - [21.3598929, 0.0258710948, -8.80292601e-06, 1.36196239e-09, -7.88292367e-14, -8254.05291, -79.0756378] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H111O2-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.59201335, 0.0725289295, -5.06399034e-05, 1.85810724e-08, -2.82959078e-12, -1167.55334, 26.9833735] - [21.6692531, 0.0258640159, -8.85472731e-06, 1.37551596e-09, -7.98340126e-14, -8197.14345, -80.9828358] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H113O2-2 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1389.11, 5000.0] data: - [1.32298434, 0.0710127652, -4.90651906e-05, 1.83525959e-08, -2.93557641e-12, -2950.84863, 28.1349166] - [12.7219965, 0.0393720245, -1.61715264e-05, 3.03656505e-09, -2.13636755e-13, -6206.5949, -30.9859516] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH3-6 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.296763, 0.0734128018, -5.21029868e-05, 1.92134333e-08, -2.89859734e-12, 6099.74379, 30.6307425] - [21.7739863, 0.0251497655, -8.56487704e-06, 1.32581695e-09, -7.67621571e-14, -949.485733, -79.1589029] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH5-3 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [0.684743748, 0.0807896906, -6.43528183e-05, 2.69371848e-08, -4.58245275e-12, -3186.93233, 28.6334484] - [22.6263746, 0.0245679157, -8.30163246e-06, 1.27820908e-09, -7.37262027e-14, -1.02829617e+04, -87.3971742] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH6-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.3411925, 0.0664811446, -4.09729282e-05, 1.21647038e-08, -1.33423861e-12, 5246.32311, 26.5275719] - [21.2874112, 0.0254848243, -8.66469887e-06, 1.33987839e-09, -7.75231675e-14, -1608.87079, -76.2962061] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH5-4 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1406.07, 5000.0] data: - [0.381937092, 0.0807492349, -6.58347652e-05, 2.9334637e-08, -5.46634694e-12, -4193.17256, 29.4052426] - [14.6745877, 0.0369879176, -1.50675186e-05, 2.81331712e-09, -1.97145773e-13, -7948.62544, -43.4223973] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H103OOH1-2 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1398.39, 5000.0] data: - [-0.0994646557, 0.0788887449, -6.02938598e-05, 2.51182522e-08, -4.44112685e-12, -2010.27257, 33.61391] - [13.5846041, 0.0389358955, -1.6114463e-05, 3.04216404e-09, -2.14862814e-13, -5767.695, -36.7450587] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: VTHF composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1377.11, 5000.0] data: - [-8.94118639, 0.097437259, -8.722382e-05, 4.04586502e-08, -7.48313507e-12, -1.56295604e+04, 69.0003117] - [12.0909807, 0.0326250597, -1.25327051e-05, 2.24981532e-09, -1.53481939e-13, -2.10644491e+04, -37.9127392] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH3-6O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.69032882, 0.0799749995, -5.08924717e-05, 1.47091083e-08, -1.43527552e-12, -1.19677274e+04, 28.1305324] - [28.2410379, 0.0251334597, -8.74367088e-06, 1.37343804e-09, -8.03486455e-14, -2.11959799e+04, -110.595879] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH5-3O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.50241018, 0.0823375954, -5.99387796e-05, 2.246597e-08, -3.42215274e-12, -1.39743273e+04, 27.7019243] - [26.0829766, 0.0263000424, -8.99392041e-06, 1.39627332e-09, -8.10096689e-14, -2.202644e+04, -98.5315359] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H101OOH6-4O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [3.01243168, 0.0865102458, -6.8612558e-05, 2.82393285e-08, -4.70770578e-12, -1.34609185e+04, 23.6273063] - [27.3808954, 0.0250332777, -8.52046483e-06, 1.31855956e-09, -7.63300748e-14, -2.14206017e+04, -105.550332] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H102OOH5-4O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.88652262, 0.0796521901, -5.62776019e-05, 2.04407381e-08, -3.01549975e-12, -1.51052253e+04, 25.8513605] - [25.5303224, 0.026688739, -9.10990503e-06, 1.41247307e-09, -8.18752186e-14, -2.29258845e+04, -95.6739213] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H103OOH1-2O2 composition: {C: 6, H: 11, O: 4} thermo: model: NASA7 temperature-ranges: [298.0, 1392.31, 5000.0] data: - [2.35950843, 0.0831520236, -6.29809024e-05, 2.56331419e-08, -4.39268729e-12, -1.30551146e+04, 27.8022165] - [17.2750437, 0.0403613477, -1.67414483e-05, 3.16581908e-09, -2.23879755e-13, -1.72022321e+04, -49.1106379] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 520.972 diameter: 6.465 polarizability: 13.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET36 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1371.39, 5000.0] data: - [3.51756678, 0.065638177, -3.95779661e-05, 1.119763e-08, -1.10665114e-12, -3.14560959e+04, 19.3019772] - [14.766864, 0.0382245145, -1.61029302e-05, 3.07767632e-09, -2.19289137e-13, -3.49675126e+04, -40.2419776] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET53 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [3.55401774, 0.0653482646, -4.07972543e-05, 1.20575547e-08, -1.25935513e-12, -3.2680798e+04, 20.7684737] - [22.391758, 0.023978858, -8.02699798e-06, 1.22859438e-09, -7.05856513e-14, -3.93640534e+04, -81.1308989] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D1KET64 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1383.05, 5000.0] data: - [2.53367344, 0.075896471, -5.80295706e-05, 2.3427279e-08, -3.91608987e-12, -3.0190278e+04, 22.1894996] - [16.8975114, 0.0349956671, -1.4460047e-05, 2.7279708e-09, -1.92627797e-13, -3.41939384e+04, -51.9454388] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D2KET54 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1366.25, 5000.0] data: - [3.8167791, 0.0619778683, -3.49554577e-05, 8.78062842e-09, -6.22166367e-13, -3.27977305e+04, 18.1210008] - [13.6976814, 0.0385994234, -1.60564921e-05, 3.04211468e-09, -2.15416279e-13, -3.59324672e+04, -34.3913706] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC6D3KET12 composition: {C: 6, H: 10, O: 3} thermo: model: NASA7 temperature-ranges: [298.0, 1373.21, 5000.0] data: - [2.68913568, 0.068784534, -4.39774288e-05, 1.3827604e-08, -1.68003473e-12, -2.91109003e+04, 23.2926224] - [14.8270532, 0.0380621031, -1.60078516e-05, 3.0562089e-09, -2.17601657e-13, -3.28069473e+04, -40.5882015] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 489.575 diameter: 6.233 polarizability: 12.79 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC5H10CHO-2 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [2.67207583, 0.0531515315, -2.01351632e-05, -8.61689332e-10, 1.48357706e-12, -9920.28986, 22.5659604] - [19.1787632, 0.0251424561, -8.54947751e-06, 1.32258961e-09, -7.65569904e-14, -1.65974046e+04, -69.6530244] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 498.6 diameter: 6.009 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H10D13 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-2.63290458, 0.0751848145, -6.19659522e-05, 2.69142716e-08, -4.73807562e-12, 4829.56938, 38.6285109] - [17.5504646, 0.0221926053, -7.50506014e-06, 1.15615134e-09, -6.670859e-14, -1594.99902, -67.6932799] note: '\COMMENT: 10/15/19' transport: model: gas geometry: nonlinear well-depth: 337.788 diameter: 5.608 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H10' - name: C6H9-AOOH composition: {C: 6, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-2.06600474, 0.0882073643, -7.31319619e-05, 3.0657786e-08, -5.13959675e-12, -2334.11854, 41.4715805] - [24.670491, 0.0205432298, -6.99075288e-06, 1.08318953e-09, -6.28062707e-14, -1.10089465e+04, -100.127147] note: '\COMMENT: 7/ 3/17 THERM' transport: model: gas geometry: nonlinear well-depth: 481.5 diameter: 4.997 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC3H5OOH' - name: IC6 composition: {C: 6, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.96654899, 0.0799747088, -5.60285021e-05, 2.11909062e-08, -3.38092129e-12, -2.33087394e+04, 36.0413086] - [19.1261497, 0.0302923612, -1.0319071e-05, 1.59739955e-09, -9.24795368e-14, -3.06783207e+04, -77.2356536] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.41 diameter: 5.515 polarizability: 11.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-1 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.57243778, 0.0763601716, -5.46912375e-05, 2.11784879e-08, -3.44861598e-12, 1408.10857, 37.1746448] - [18.5509644, 0.0282447949, -9.61528253e-06, 1.48779519e-09, -8.61074791e-14, -5546.99918, -70.6357046] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-5 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.57243778, 0.0763601716, -5.46912375e-05, 2.11784879e-08, -3.44861598e-12, 1408.10857, 36.4851631] - [18.5509644, 0.0282447949, -9.61528253e-06, 1.48779519e-09, -8.61074791e-14, -5546.99918, -71.3251862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.65680029, 0.0727643996, -5.17608719e-05, 1.98517597e-08, -3.20086288e-12, -8415.2046, 35.02005] - [17.6308858, 0.026920541, -9.16294336e-06, 1.4176965e-09, -8.20477711e-14, -1.51045708e+04, -68.4031974] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-5 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-0.492981892, 0.063945144, -4.15275855e-05, 1.40336775e-08, -1.96206959e-12, 1.52795338e+04, 32.80189] - [16.9064421, 0.0250843558, -8.5516572e-06, 1.3246401e-09, -7.67267662e-14, 9019.71254, -61.3409609] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-1 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.2961595, 0.0692991868, -5.06379231e-05, 1.99756031e-08, -3.29999198e-12, 1.63066246e+04, 36.30795] - [17.060508, 0.0248815769, -8.46488926e-06, 1.3092723e-09, -7.57558681e-14, 1.00212741e+04, -61.8399351] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH2-1J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [3.03395385, 0.0689126979, -4.39186105e-05, 1.50915652e-08, -2.26334414e-12, -2.08453039e+04, 16.4918748] - [21.7171805, 0.0284798352, -9.87444944e-06, 1.54686588e-09, -9.03023622e-14, -2.78458935e+04, -85.3091298] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH4-3J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.175734172, 0.0804434913, -6.23882811e-05, 2.6236342e-08, -4.55622752e-12, -2.03130699e+04, 30.2974435] - [20.6200396, 0.0279512317, -9.36970548e-06, 1.43455322e-09, -8.24077315e-14, -2.69796269e+04, -77.8860859] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH2-1O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.22922171, 0.0826992713, -5.62630047e-05, 1.98991192e-08, -2.92056549e-12, -3.87931585e+04, 25.1437949] - [25.7506751, 0.0295026522, -1.0180387e-05, 1.58993329e-09, -9.26266521e-14, -4.71985103e+04, -101.905846] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH4-3O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-0.105892224, 0.0992345391, -8.5477e-05, 3.84994692e-08, -6.93819586e-12, -3.93887134e+04, 33.4576016] - [25.9693081, 0.0277679376, -9.24176432e-06, 1.40816622e-09, -8.06216976e-14, -4.73404458e+04, -102.754238] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-3OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.291863805, 0.0929441415, -7.32941165e-05, 3.07513661e-08, -5.28394313e-12, -3.56389807e+04, 31.5077121] - [24.4491095, 0.0297281576, -1.00615214e-05, 1.55073951e-09, -8.9504333e-14, -4.37045369e+04, -99.466996] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-2O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.23962618, 0.0822883094, -6.08316925e-05, 2.42761793e-08, -4.05130561e-12, -2.12055231e+04, 23.4567728] - [23.0739723, 0.0291182535, -9.92648328e-06, 1.53742272e-09, -8.90403235e-14, -2.86519579e+04, -93.1722064] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-1O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.571667894, 0.075720318, -5.02310606e-05, 1.70867001e-08, -2.35556104e-12, -1.55103451e+04, 28.0548719] - [21.5315658, 0.028212963, -9.59612045e-06, 1.48415109e-09, -8.58751376e-14, -2.29211146e+04, -85.0040167] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-5O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.571667894, 0.075720318, -5.02310606e-05, 1.70867001e-08, -2.35556104e-12, -1.55103451e+04, 27.3653903] - [21.5315658, 0.028212963, -9.59612045e-06, 1.48415109e-09, -8.58751376e-14, -2.29211146e+04, -85.6934984] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.977156861, 0.0782364698, -5.19978751e-05, 1.76653028e-08, -2.42451047e-12, -1.03687389e+04, 31.7916264] - [22.756546, 0.028867201, -9.82140805e-06, 1.51931586e-09, -8.7923886e-14, -1.80621476e+04, -85.6750466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.06657085, 0.0758947291, -5.07191119e-05, 1.76469142e-08, -2.52147307e-12, -1.48029953e+04, 22.6430006] - [22.6264356, 0.0288515908, -9.78704635e-06, 1.51084797e-09, -8.73024753e-14, -2.20449591e+04, -88.1290233] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.58694152, 0.0830162559, -6.31792767e-05, 2.5656328e-08, -4.29419325e-12, -1.25110224e+04, 24.9015645] - [23.6608139, 0.027899316, -9.44144122e-06, 1.45505443e-09, -8.39770336e-14, -1.98378595e+04, -92.4133473] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.58694152, 0.0830162559, -6.31792767e-05, 2.5656328e-08, -4.29419325e-12, -1.25110224e+04, 24.9015645] - [23.6608139, 0.027899316, -9.44144122e-06, 1.45505443e-09, -8.39770336e-14, -1.98378595e+04, -92.4133473] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.977156861, 0.0782364698, -5.19978751e-05, 1.76653028e-08, -2.42451047e-12, -1.03687389e+04, 31.1021448] - [22.756546, 0.028867201, -9.82140805e-06, 1.51931586e-09, -8.7923886e-14, -1.80621476e+04, -86.3645282] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O1-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-9.84643273, 0.108812068, -9.54733501e-05, 4.28480505e-08, -7.62074807e-12, -2.1732079e+04, 73.3665556] - [20.0254749, 0.0270583523, -9.04012984e-06, 1.38132006e-09, -7.92500917e-14, -3.07791434e+04, -82.596383] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O2-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-5.54101888, 0.0895796357, -6.59683239e-05, 2.46764016e-08, -3.69250248e-12, -2.56587986e+04, 51.1518818] - [20.2974553, 0.0274543957, -9.31447053e-06, 1.43841636e-09, -8.31501933e-14, -3.43339782e+04, -86.7847759] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O4-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-7.9687566, 0.105698095, -9.39992968e-05, 4.2778313e-08, -7.70531392e-12, -2.12906552e+04, 64.1158063] - [20.8299895, 0.0260151963, -8.69346747e-06, 1.32848906e-09, -7.62228722e-14, -2.99439481e+04, -85.966784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68047404, 0.0963995693, -7.98384784e-05, 3.49248904e-08, -6.19589877e-12, -3.35034499e+04, 19.9833037] - [28.4533536, 0.0284966642, -9.64742519e-06, 1.4872567e-09, -8.5855889e-14, -4.17008071e+04, -115.728264] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [1.93609553, 0.101003381, -8.69352539e-05, 3.89918425e-08, -6.99903691e-12, -3.12519324e+04, 24.8943806] - [28.8812043, 0.0277072264, -9.28325083e-06, 1.42102882e-09, -8.16256265e-14, -3.95282801e+04, -116.065203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [1.93609553, 0.101003381, -8.69352539e-05, 3.89918425e-08, -6.99903691e-12, -3.12519324e+04, 24.8943806] - [28.8812043, 0.0277072264, -9.28325083e-06, 1.42102882e-09, -8.16256265e-14, -3.95282801e+04, -116.065203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.251605] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -113.316891] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q12-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.3546703, 0.0896903387, -6.64400702e-05, 2.56305369e-08, -4.06236965e-12, -2.48510053e+04, 21.2331986] - [29.0368206, 0.028347204, -9.76814484e-06, 1.52418487e-09, -8.8742428e-14, -3.36481585e+04, -116.239242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q14-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.61941986, 0.0936471667, -7.14788288e-05, 2.80541452e-08, -4.46098334e-12, -2.25885788e+04, 26.2074125] - [29.7280901, 0.0275258669, -9.4345493e-06, 1.46699908e-09, -8.52095976e-14, -3.16641748e+04, -118.291653] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q23-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.9910123, 0.0965465421, -8.11258404e-05, 3.58561028e-08, -6.4023247e-12, -2.56261543e+04, 20.9321941] - [28.8636631, 0.0277417122, -9.39097265e-06, 1.44763468e-09, -8.3565199e-14, -3.37834997e+04, -115.064846] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q24-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.9910123, 0.0965465421, -8.11258404e-05, 3.58561028e-08, -6.4023247e-12, -2.56261543e+04, 20.2427125] - [28.8636631, 0.0277417122, -9.39097265e-06, 1.44763468e-09, -8.3565199e-14, -3.37834997e+04, -115.754328] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q34-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [5.14873866, 0.0859883965, -6.524017e-05, 2.59741389e-08, -4.21714841e-12, -2.61585931e+04, 12.0690587] - [28.5802657, 0.0277550292, -9.34809679e-06, 1.43621811e-09, -8.27160962e-14, -3.38976351e+04, -112.448472] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q45-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.61941986, 0.0936471667, -7.14788288e-05, 2.80541452e-08, -4.46098334e-12, -2.25885788e+04, 25.5179309] - [29.7280901, 0.0275258669, -9.4345493e-06, 1.46699908e-09, -8.52095976e-14, -3.16641748e+04, -118.981135] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [3.03151256, 0.074134844, -4.15943936e-05, 8.99151177e-09, -1.91225043e-13, -4.6486243e+04, 20.8036999] - [26.8627736, 0.0260449817, -9.00157328e-06, 1.40786874e-09, -8.21195703e-14, -5.53675568e+04, -109.618827] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.97683489, 0.100621303, -8.35196308e-05, 3.5263662e-08, -5.96524108e-12, -4.76759056e+04, 43.3064889] - [28.0553819, 0.0241563396, -8.17388308e-06, 1.2616377e-09, -7.29554116e-14, -5.73841e+04, -115.600061] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-2.08291574, 0.102444126, -8.78081781e-05, 3.84429909e-08, -6.72767644e-12, -4.78443117e+04, 43.7881188] - [27.8377136, 0.024156085, -8.13286623e-06, 1.2509693e-09, -7.21613773e-14, -5.73270605e+04, -113.815946] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.39297001, 0.0858990019, -6.47044035e-05, 2.49838144e-08, -3.88434999e-12, -4.58279071e+04, 26.5488] - [25.9979505, 0.0258449189, -8.72557574e-06, 1.34319934e-09, -7.74792585e-14, -5.40142577e+04, -104.511652] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.711489704, 0.0809227922, -6.08867714e-05, 2.42293354e-08, -3.96657738e-12, -2.17568323e+04, 28.1691121] - [22.7230684, 0.0267628108, -9.09200616e-06, 1.40498621e-09, -8.12440926e-14, -2.91299529e+04, -89.0774714] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D2-5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.286230032, 0.0773207841, -5.13168187e-05, 1.73559491e-08, -2.38113998e-12, -2.01731937e+04, 35.0380013] - [21.7428479, 0.0279612717, -9.58835303e-06, 1.49125928e-09, -8.66284862e-14, -2.80408724e+04, -84.028988] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.526364667, 0.0843576145, -6.46142867e-05, 2.6280694e-08, -4.41463315e-12, -1.85319772e+04, 35.6547583] - [22.6725532, 0.0271262732, -9.28845927e-06, 1.44306754e-09, -8.37620083e-14, -2.63328809e+04, -87.9401381] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O12-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-2.19365284, 0.0957573665, -7.57246698e-05, 3.06677771e-08, -4.9757011e-12, -3.33184373e+04, 42.8608483] - [25.0158514, 0.0269694918, -9.0827176e-06, 1.39565839e-09, -8.03982034e-14, -4.2107532e+04, -101.184336] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O13-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-6.83826895, 0.115337419, -1.03286694e-04, 4.69768244e-08, -8.43096172e-12, -3.64259342e+04, 61.0208946] - [25.1155493, 0.0270233717, -9.03843199e-06, 1.38222836e-09, -7.93533849e-14, -4.60136946e+04, -105.500562] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O14-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-10.4005807, 0.123775889, -1.10393849e-04, 4.97138605e-08, -8.82688333e-12, -4.15595338e+04, 80.9712733] - [24.6024945, 0.0280358375, -9.42249385e-06, 1.44589993e-09, -8.32145088e-14, -5.21423839e+04, -101.76322] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O23-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-0.58348341, 0.0938782319, -7.30218779e-05, 2.85557675e-08, -4.42448842e-12, -3.7786287e+04, 31.3663984] - [27.0554032, 0.025329362, -8.54066379e-06, 1.31377575e-09, -7.57488585e-14, -4.67962253e+04, -115.338393] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O24-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-4.33743355, 0.100816181, -7.76149128e-05, 3.00490033e-08, -4.62880025e-12, -3.57902336e+04, 50.7367838] - [25.682206, 0.0273947268, -9.35520468e-06, 1.45133976e-09, -8.41740242e-14, -4.57228307e+04, -109.044141] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O34-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-4.78337927, 0.111026013, -9.78075019e-05, 4.32627328e-08, -7.52427497e-12, -3.38386439e+04, 53.6018] - [26.9827581, 0.0248709957, -8.27112467e-06, 1.26037007e-09, -7.21888557e-14, -4.34521659e+04, -112.386884] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O45-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.33133226, 0.104594956, -8.9201254e-05, 3.85912665e-08, -6.61639829e-12, -3.62270956e+04, 44.2708899] - [26.4058028, 0.0255973511, -8.5696875e-06, 1.3116472e-09, -7.53537147e-14, -4.54250525e+04, -111.757635] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: SC4H9CHO composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.54864671, 0.0527738215, -2.8654957e-05, 6.79154678e-09, -4.27169992e-13, -3.12991709e+04, 22.0212553] - [16.3021444, 0.0230698041, -7.8613745e-06, 1.21738705e-09, -7.05021727e-14, -3.68935591e+04, -58.8925746] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q11A-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.709941186, 0.0993385589, -7.99807927e-05, 3.37137761e-08, -5.79337241e-12, -1.88256905e+04, 36.2891762] - [28.6569198, 0.0285943619, -9.83609616e-06, 1.53294188e-09, -8.91759942e-14, -2.80104002e+04, -111.908598] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q13-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.10495891e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.97321242e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q23-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.29340705, 0.098778657, -8.38285765e-05, 3.73109073e-08, -6.69286784e-12, -2.54710696e+04, 23.5490103] - [28.8425669, 0.0277804841, -9.40909634e-06, 1.45096939e-09, -8.37801891e-14, -3.37998767e+04, -115.860275] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q45-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [3.36913067, 0.0830135535, -5.48561184e-05, 1.82870523e-08, -2.44589394e-12, -2.34392977e+04, 24.3189059] - [27.2564428, 0.029704147, -1.02022012e-05, 1.58841987e-09, -9.23410577e-14, -3.19760052e+04, -104.840566] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H9O23-4 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-2.82466306, 0.0651448084, -4.52316109e-05, 1.5212632e-08, -1.94777012e-12, 3279.42042, 42.64231] - [17.0490974, 0.0196134323, -6.70697569e-06, 1.04149701e-09, -6.04460603e-14, -3580.44902, -64.1886803] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O13-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-8.26834089, 0.119012191, -1.0642731e-04, 4.8131694e-08, -8.58522316e-12, -3.19350376e+04, 71.101769] - [25.2227969, 0.0271196931, -9.11337641e-06, 1.39829544e-09, -8.04665316e-14, -4.20432522e+04, -103.656361] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O15-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.5926198, 0.125173198, -1.10349165e-04, 4.90152423e-08, -8.59995303e-12, -4.37024075e+04, 76.7708337] - [25.4698062, 0.0280845533, -9.51849162e-06, 1.46909112e-09, -8.48957873e-14, -5.47653425e+04, -112.052576] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O35-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-8.26834089, 0.119012191, -1.0642731e-04, 4.8131694e-08, -8.58522316e-12, -3.19350376e+04, 71.101769] - [25.2227969, 0.0271196931, -9.11337641e-06, 1.39829544e-09, -8.04665316e-14, -4.20432522e+04, -103.656361] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: A-AC5H10O-DJ composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1446.0, 5000.0] data: - [-6.71286974, 0.0805245519, -6.85472859e-05, 2.96426008e-08, -5.04680886e-12, 7607.92708, 59.9374983] - [15.37447, 0.0205779316, -6.66766195e-06, 9.9744244e-10, -5.63713128e-14, 976.626193, -55.3772641] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H92-5O composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [2.98327811, 0.0450271224, -1.98988167e-05, 1.84920729e-09, 6.2141347e-13, 1840.71653, 16.1667152] - [16.1900414, 0.0211711075, -7.23618575e-06, 1.12298843e-09, -6.51374517e-14, -3416.0179, -57.1934443] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.73918546, 0.0686589684, -4.48648325e-05, 1.47084949e-08, -1.90415225e-12, -2.79641697e+04, 19.8015405] - [22.0687296, 0.0253046596, -8.61385806e-06, 1.33298744e-09, -7.7160084e-14, -3.48152328e+04, -84.5765124] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1486.0, 5000.0] data: - [4.2387203, 0.0545447485, -1.61253717e-05, -5.44000302e-09, 2.77957657e-12, -3.10852811e+04, 13.9798721] - [23.0789897, 0.0253262773, -8.82287603e-06, 1.38715977e-09, -8.12036799e-14, -3.89860158e+04, -92.250644] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.23380905, 0.0706080328, -4.70202448e-05, 1.60027931e-08, -2.22012677e-12, -3.07974278e+04, 22.0942598] - [22.3916812, 0.025459036, -8.76200549e-06, 1.36600108e-09, -7.94827076e-14, -3.80113888e+04, -86.8865313] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [2.33865904, 0.0710769161, -4.72532871e-05, 1.52720519e-08, -1.85879434e-12, -2.8219121e+04, 20.4874118] - [23.1320997, 0.023957399, -8.05884413e-06, 1.23756817e-09, -7.1267646e-14, -3.54467168e+04, -91.4681164] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-2 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.34186249, 0.0590260358, -2.757699e-05, 4.36267996e-09, 2.17894384e-13, -1228.54004, 24.412786] - [17.4736494, 0.0291998483, -9.955574e-06, 1.54219846e-09, -8.9332151e-14, -7661.88795, -65.0870461] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.863456193, 0.0674033394, -4.25358112e-05, 1.37480765e-08, -1.80899911e-12, -9439.77104, 32.2578147] - [17.5366529, 0.0269909149, -9.18685795e-06, 1.42153201e-09, -8.22796426e-14, -1.61178668e+04, -67.525014] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-1A composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-1.34580895, 0.0683157365, -4.5660715e-05, 1.54484327e-08, -2.0954216e-12, 8704.98364, 34.3753303] - [18.3043608, 0.0239749907, -8.10336213e-06, 1.24868601e-09, -7.20886441e-14, 1757.22661, -71.6593305] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D2-5 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.03967458, 0.06218349, -3.72281711e-05, 1.09893994e-08, -1.25493763e-12, 1.46631626e+04, 35.622112] - [16.1318845, 0.0257183352, -8.76614955e-06, 1.35776917e-09, -7.86442175e-14, 8310.48969, -57.9341281] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-2 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [1.56371703, 0.0523102737, -2.41741938e-05, 3.6822985e-09, 2.27027747e-13, 1.3675639e+04, 23.7828532] - [15.917416, 0.0260119579, -8.89091123e-06, 1.37959504e-09, -8.00072799e-14, 7915.42536, -55.9575381] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH2-3J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [2.18879959, 0.0672338327, -3.88014449e-05, 1.1118798e-08, -1.28053028e-12, -2.2232417e+04, 21.0598929] - [20.8412349, 0.0291319984, -1.00795025e-05, 1.57683345e-09, -9.19658551e-14, -2.93915044e+04, -81.2813784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH4-5J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.0712121292, 0.0841181905, -6.84641432e-05, 3.00370094e-08, -5.39050546e-12, -1.92059198e+04, 29.7335167] - [21.5207796, 0.0273812036, -9.21458154e-06, 1.41453625e-09, -8.14081438e-14, -2.60483659e+04, -83.2036561] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH2-3O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.32752743, 0.0861661554, -6.37566314e-05, 2.4878854e-08, -4.00510558e-12, -4.09428343e+04, 22.0194111] - [26.1755584, 0.0285328264, -9.71230576e-06, 1.50305156e-09, -8.70114594e-14, -4.90463347e+04, -105.399805] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH4-5O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.398860864, 0.0966702679, -7.93396119e-05, 3.43475227e-08, -6.03206739e-12, -3.72106865e+04, 36.7858202] - [25.5391379, 0.02873582, -9.70616161e-06, 1.49404106e-09, -8.61572682e-14, -4.54827501e+04, -99.9079702] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-3O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.475136313, 0.0735706226, -5.39305542e-05, 2.0951451e-08, -3.39318674e-12, -2199.93638, 27.2996282] - [21.1131373, 0.0245715985, -8.48828879e-06, 1.32658759e-09, -7.73197751e-14, -9357.63123, -83.3759007] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-4OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.291863805, 0.0929441415, -7.32941165e-05, 3.07513661e-08, -5.28394313e-12, -3.56389807e+04, 31.5077121] - [24.4491095, 0.0297281576, -1.00615214e-05, 1.55073951e-09, -8.9504333e-14, -4.37045369e+04, -99.466996] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-3O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.407679172, 0.0873262014, -6.85111162e-05, 2.86747562e-08, -4.92285875e-12, -1.89426659e+04, 28.7604608] - [23.5197641, 0.0283480336, -9.57548277e-06, 1.47385117e-09, -8.49865328e-14, -2.64875417e+04, -93.6227608] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-2O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [3.31322762, 0.0648736748, -3.44602363e-05, 8.10414653e-09, -5.78777443e-13, -1.92393266e+04, 12.7836942] - [21.9293395, 0.0287976742, -1.0002136e-05, 1.56882249e-09, -9.16674223e-14, -2.65659844e+04, -90.0284701] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-1A composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.432236344, 0.0878503366, -6.73356147e-05, 2.74470522e-08, -4.62159152e-12, -8708.54462, 37.0819664] - [23.6031683, 0.0284228813, -9.72737022e-06, 1.51068399e-09, -8.76621516e-14, -1.67791741e+04, -90.9248725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.432236344, 0.0878503366, -6.73356147e-05, 2.74470522e-08, -4.62159152e-12, -8708.54462, 37.0819664] - [23.6031683, 0.0284228813, -9.72737022e-06, 1.51068399e-09, -8.76621516e-14, -1.67791741e+04, -90.9248725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.804721107, 0.0848723133, -6.51091381e-05, 2.68287183e-08, -4.58301194e-12, -1.31657617e+04, 27.2453149] - [23.4777326, 0.0283817273, -9.67951259e-06, 1.49962872e-09, -8.68708612e-14, -2.07570451e+04, -93.3877737] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.0847974954, 0.0894437399, -7.21494341e-05, 3.08718924e-08, -5.38370837e-12, -1.09205492e+04, 32.0244082] - [23.8826112, 0.0276802325, -9.35921931e-06, 1.44153917e-09, -8.31628916e-14, -1.85779846e+04, -93.609555] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.57512107, 0.0881323928, -7.05270346e-05, 2.99799069e-08, -5.20494563e-12, -1.10462729e+04, 29.6678568] - [24.0496016, 0.0275870588, -9.33769446e-06, 1.4392733e-09, -8.30748676e-14, -1.86428783e+04, -94.4025882] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.12518503, 0.0811384508, -5.79296968e-05, 2.19671866e-08, -3.47564103e-12, -1.03062122e+04, 29.0223429] - [23.3656523, 0.0286676423, -9.82113697e-06, 1.52627786e-09, -8.86084041e-14, -1.80365869e+04, -90.3362148] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O1-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1439.0, 5000.0] data: - [-9.29882291, 0.103739802, -8.80575951e-05, 3.82117388e-08, -6.55120264e-12, -3.18072863e+04, 70.4463919] - [18.8118893, 0.0273683978, -8.90512649e-06, 1.33590933e-09, -7.56471805e-14, -4.02666655e+04, -76.333744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O2-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-6.70675342, 0.0900078769, -6.56218953e-05, 2.43718561e-08, -3.60971083e-12, -3.33851069e+04, 57.5827583] - [18.6476885, 0.0287188127, -9.62867658e-06, 1.47493002e-09, -8.47742951e-14, -4.18346431e+04, -77.6016073] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-1AO2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.14452901, 0.0967607404, -7.57170659e-05, 3.11715453e-08, -5.26427091e-12, -2.68655301e+04, 33.1956357] - [28.2555332, 0.0293271863, -1.00814406e-05, 1.57044758e-09, -9.13273355e-14, -3.5906149e+04, -111.011545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.14452901, 0.0967607404, -7.57170659e-05, 3.11715453e-08, -5.26427091e-12, -2.68655301e+04, 33.1956357] - [28.2555332, 0.0293271863, -1.00814406e-05, 1.57044758e-09, -9.13273355e-14, -3.5906149e+04, -111.011545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.13374739e+04, 22.9373818] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.98489859e+04, -113.058154] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.251605] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -113.316891] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.251605] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -113.316891] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.251605] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -113.316891] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q13-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [4.68828632, 0.0841334402, -5.99657113e-05, 2.22314084e-08, -3.37866661e-12, -2.39553107e+04, 16.8694368] - [28.2636521, 0.0285712336, -9.74939834e-06, 1.51123173e-09, -8.75816221e-14, -3.20814397e+04, -109.549477] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q14-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.69379431, 0.0986075182, -7.89176176e-05, 3.25438992e-08, -5.4212144e-12, -2.11421049e+04, 30.5317241] - [30.0435261, 0.0272327528, -9.32769974e-06, 1.44970989e-09, -8.41777874e-14, -3.04139524e+04, -119.798504] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q23-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.81337166, 0.09223653, -7.45265127e-05, 3.18261613e-08, -5.53572962e-12, -2.70641928e+04, 16.3463053] - [28.6844331, 0.0279664258, -9.48461582e-06, 1.46393909e-09, -8.45830782e-14, -3.50942711e+04, -115.052206] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q25-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.42491395, 0.0946094298, -7.371453e-05, 2.9979214e-08, -4.98635942e-12, -2.34026561e+04, 25.5872185] - [29.3810349, 0.0280377187, -9.65752632e-06, 1.50651041e-09, -8.76966356e-14, -3.24158117e+04, -117.926169] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q34-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.98057035, 0.098999172, -7.67722323e-05, 2.97248087e-08, -4.56478604e-12, -2.32819532e+04, 26.8870345] - [32.0699819, 0.0256074838, -8.79280093e-06, 1.36925435e-09, -7.96272896e-14, -3.32535824e+04, -133.330661] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-1A composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.2318989, 0.0778228067, -5.14278039e-05, 1.70144281e-08, -2.23416815e-12, -4.43166188e+04, 25.767623] - [24.7370726, 0.0275418831, -9.44410834e-06, 1.46881534e-09, -8.53254255e-14, -5.23310402e+04, -95.8604025] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-5 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.2318989, 0.0778228067, -5.14278039e-05, 1.70144281e-08, -2.23416815e-12, -4.43166188e+04, 25.767623] - [24.7370726, 0.0275418831, -9.44410834e-06, 1.46881534e-09, -8.53254255e-14, -5.23310402e+04, -95.8604025] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-5 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.83276875, 0.0783180477, -5.20901149e-05, 1.71916021e-08, -2.21108905e-12, -4.77068422e+04, 26.5127166] - [24.5290825, 0.0270776248, -9.14931342e-06, 1.40932623e-09, -8.13332575e-14, -5.56761582e+04, -95.8598343] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-5 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-1.72842702, 0.0990259778, -8.07686774e-05, 3.32936058e-08, -5.47682102e-12, -4.57067489e+04, 43.12157] - [28.0314752, 0.0239802629, -8.07127892e-06, 1.24138076e-09, -7.16079068e-14, -5.53508598e+04, -114.519455] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-2.87164304, 0.106460741, -9.13798667e-05, 3.98102028e-08, -6.93458835e-12, -4.35966739e+04, 47.4026072] - [28.9339138, 0.0240718456, -8.27985925e-06, 1.29141413e-09, -7.51996169e-14, -5.37770155e+04, -120.453563] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.32162071, 0.0788058411, -5.53185391e-05, 2.03309531e-08, -3.096986e-12, -1.9565252e+04, 31.9442233] - [22.433648, 0.0274959397, -9.45301488e-06, 1.47262311e-09, -8.56398987e-14, -2.73176738e+04, -86.9977049] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D3-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [0.527486432, 0.0772427647, -5.26926853e-05, 1.86224278e-08, -2.71124017e-12, -2.03672978e+04, 30.5914031] - [22.3429272, 0.0275425026, -9.46287834e-06, 1.47356063e-09, -8.56714926e-14, -2.80979526e+04, -87.0655668] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-2OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.617418334, 0.081788812, -6.29783714e-05, 2.6025831e-08, -4.45659176e-12, -2.29750656e+04, 26.2451318] - [22.5580584, 0.0270882937, -9.24443331e-06, 1.43289367e-09, -8.30334485e-14, -3.03194537e+04, -90.4824197] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O12-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1437.0, 5000.0] data: - [-1.85378717, 0.0960969233, -7.3017121e-05, 2.7174673e-08, -3.9146836e-12, -3.54755301e+04, 39.5942211] - [27.5009199, 0.0247814716, -8.32166736e-06, 1.277043e-09, -7.35245468e-14, -4.51175672e+04, -116.619334] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O13-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-6.46697897, 0.114174849, -9.94352591e-05, 4.33950643e-08, -7.44543192e-12, -3.43332115e+04, 60.8720162] - [26.488248, 0.0256655381, -8.53590969e-06, 1.30087301e-09, -7.45180217e-14, -4.43754365e+04, -111.608472] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O15-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [-7.73663024, 0.111327538, -9.12290159e-05, 3.82321754e-08, -6.41677779e-12, -4.62663354e+04, 62.1063137] - [24.2061962, 0.0292983611, -9.96588277e-06, 1.54172526e-09, -8.92324694e-14, -5.64951132e+04, -106.609277] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O23-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-2.3683234, 0.0974580017, -7.56113605e-05, 2.92504118e-08, -4.45746156e-12, -3.53685753e+04, 41.7097711] - [26.746271, 0.0256215292, -8.64959731e-06, 1.33175431e-09, -7.68390745e-14, -4.48759727e+04, -112.925387] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O25-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-5.85754371, 0.102671036, -7.99394489e-05, 3.16491093e-08, -5.00083619e-12, -4.34542448e+04, 59.5587063] - [23.6938011, 0.0289066759, -9.74474068e-06, 1.49847164e-09, -8.63673608e-14, -5.30714527e+04, -97.1807923] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O34-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-3.37230428, 0.107360597, -9.44975292e-05, 4.19367196e-08, -7.32445963e-12, -3.8325472e+04, 42.9358186] - [26.9446168, 0.0247388666, -8.18930209e-06, 1.24383058e-09, -7.1073477e-14, -4.74639229e+04, -115.344331] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O45-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-4.26781301, 0.109464788, -9.52785173e-05, 4.15225841e-08, -7.1114291e-12, -3.39370352e+04, 50.1612842] - [27.3987275, 0.024496072, -8.13908735e-06, 1.23963677e-09, -7.09814891e-14, -4.35898552e+04, -115.595078] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-1AO composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [4.04238583, 0.0536943016, -2.34346795e-05, 2.65180331e-09, 4.52286437e-13, -1397.23566, 12.7112099] - [20.1216451, 0.0259919844, -9.10934472e-06, 1.43742932e-09, -8.43437751e-14, -8119.62072, -77.4002729] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q12-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.96478201, 0.0844943098, -5.14351045e-05, 1.36554588e-08, -1.06461412e-12, -2.48053742e+04, 25.0356643] - [29.9458735, 0.027863206, -9.67101384e-06, 1.51678072e-09, -8.86405107e-14, -3.46724819e+04, -121.901261] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q14-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.10495891e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.97321242e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q34-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [1.76055322, 0.102370911, -8.98098158e-05, 4.08427222e-08, -7.39807308e-12, -2.32465019e+04, 28.2009347] - [29.071989, 0.027060458, -9.04742886e-06, 1.38293716e-09, -7.93571313e-14, -3.1524163e+04, -114.298203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC5Y3 composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.13137, 0.0497045314, -2.66371928e-05, 6.44458741e-09, -4.49864045e-13, -3.51130562e+04, 18.6690751] - [15.0084494, 0.0233875215, -7.80160515e-06, 1.19067567e-09, -6.82512602e-14, -3.99432062e+04, -51.7914032] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H9O12-4 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-2.85897805, 0.0630121079, -4.11522073e-05, 1.28703277e-08, -1.48599877e-12, 5380.99623, 44.2683679] - [15.8840167, 0.0212854826, -7.24601874e-06, 1.12164251e-09, -6.4948927e-14, -1225.0886, -56.939594] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O14-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-10.4005807, 0.123775889, -1.10393849e-04, 4.97138605e-08, -8.82688333e-12, -4.15595338e+04, 80.9712733] - [24.6024945, 0.0280358375, -9.42249385e-06, 1.44589993e-09, -8.32145088e-14, -5.21423839e+04, -101.76322] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O13-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-8.2565087, 0.11894463, -1.06351879e-04, 4.81762683e-08, -8.60348425e-12, -3.19363084e+04, 71.0507871] - [24.8819115, 0.0275643113, -9.20830661e-06, 1.40711608e-09, -8.0740122e-14, -4.18818663e+04, -101.686864] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: CC5H9-AO composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.909975085, 0.0561833425, -3.60501192e-05, 1.13597068e-08, -1.37987756e-12, 1941.90987, 25.235778] - [17.1848106, 0.0203806649, -6.97528864e-06, 1.08346857e-09, -6.28844364e-14, -3897.33694, -62.8979267] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: A-BC5H10O-DJ composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-2.82776159, 0.0666108052, -4.69642741e-05, 1.61908885e-08, -2.14323903e-12, 4506.96134, 41.4964636] - [17.1585354, 0.0200714164, -6.80036427e-06, 1.0494546e-09, -6.06448e-14, -2300.1964, -65.6450991] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-1AO composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1678.0, 5000.0] data: - [6.07415745, 0.0499570073, -1.60313636e-05, -1.95829206e-09, 1.37255917e-12, -2.63224163e+04, 6.19163725] - [18.4147452, 0.0308132368, -1.11494459e-05, 1.80334629e-09, -1.07789681e-13, -3.12840099e+04, -63.1815122] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-5O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1678.0, 5000.0] data: - [6.07415745, 0.0499570073, -1.60313636e-05, -1.95829206e-09, 1.37255917e-12, -2.63224163e+04, 6.19163725] - [18.4147452, 0.0308132368, -1.11494459e-05, 1.80334629e-09, -1.07789681e-13, -3.12840099e+04, -63.1815122] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-5O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1434.0, 5000.0] data: - [4.42740953, 0.0522282893, -1.60672257e-05, -4.26339258e-09, 2.39340735e-12, -2.97427961e+04, 13.4775459] - [20.9313476, 0.0260809533, -8.848852e-06, 1.36696817e-09, -7.90515539e-14, -3.65741731e+04, -79.3237866] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-5O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [4.77597016, 0.05757735, -2.65617676e-05, 3.59691168e-09, 3.4754297e-13, -2.89192514e+04, 10.5544814] - [20.1799049, 0.0286049191, -1.02426545e-05, 1.64766577e-09, -9.81886848e-14, -3.46301141e+04, -74.2309021] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.40885455, 0.0745189502, -4.96951711e-05, 1.63529614e-08, -2.12582816e-12, -2.73455802e+04, 25.9152019] - [24.1006345, 0.0244830542, -8.53361302e-06, 1.34187134e-09, -7.85515717e-14, -3.55135435e+04, -96.9933812] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-3 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.106332871, 0.0664118598, -3.88050603e-05, 1.1046148e-08, -1.1735193e-12, -258.318679, 30.9499843] - [17.6918803, 0.0287079391, -9.7177312e-06, 1.49794653e-09, -8.64662499e-14, -6830.37894, -66.0149987] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D2 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.41180086, 0.0656744984, -3.8351088e-05, 1.08431829e-08, -1.14697935e-12, -1.0056349e+04, 35.0816211] - [16.7173432, 0.0277327701, -9.4533169e-06, 1.46425458e-09, -8.48139519e-14, -1.68211019e+04, -63.8929466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-3 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [-0.543272512, 0.0635261882, -3.84755357e-05, 1.1111223e-08, -1.16714536e-12, 7294.60409, 30.9831599] - [17.9450895, 0.0241816489, -8.15643147e-06, 1.25534181e-09, -7.24184612e-14, 524.649176, -69.6176883] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D3-1 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.155173078, 0.0617745485, -3.81226019e-05, 1.19879192e-08, -1.53219038e-12, 1.44589135e+04, 30.8517382] - [16.6654912, 0.0254199176, -8.69527428e-06, 1.34987364e-09, -7.83072891e-14, 8274.22566, -60.6093317] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-3 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.96852372, 0.07108351, -5.13059184e-05, 1.97982711e-08, -3.19043478e-12, 8557.7875, 35.3600489] - [17.2265914, 0.0252380251, -8.60469127e-06, 1.33290746e-09, -7.72072913e-14, 1941.20282, -67.4575525] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH3-2J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.175734172, 0.0804434913, -6.23882811e-05, 2.6236342e-08, -4.55622752e-12, -2.03130699e+04, 29.6029291] - [20.6200396, 0.0279512317, -9.36970548e-06, 1.43455322e-09, -8.24077315e-14, -2.69796269e+04, -78.5806003] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH5-4J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.381611879, 0.0768847541, -5.52744108e-05, 2.15272968e-08, -3.52029893e-12, -1.8242128e+04, 30.860023] - [20.4225562, 0.0285992638, -9.69805673e-06, 1.49661364e-09, -8.64553186e-14, -2.51229824e+04, -76.3627445] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH3-2O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.707399363, 0.0942733624, -7.79527834e-05, 3.42343974e-08, -6.10246643e-12, -4.16482938e+04, 28.2431217] - [25.438818, 0.028670156, -9.64939938e-06, 1.4815683e-09, -8.52829149e-14, -4.94725271e+04, -101.830716] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH5-4O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [0.113241155, 0.0956156796, -7.82861456e-05, 3.37538977e-08, -5.89558733e-12, -3.73196625e+04, 33.959469] - [25.721752, 0.0284898989, -9.6011653e-06, 1.4755451e-09, -8.49948368e-14, -4.54622131e+04, -100.946169] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-1OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.825840304, 0.0914459665, -6.86305453e-05, 2.74250791e-08, -4.54481673e-12, -3.34250138e+04, 36.6392633] - [24.1795374, 0.030464684, -1.04281622e-05, 1.61971909e-09, -9.39970623e-14, -4.19107191e+04, -96.8411907] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-5OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.825840304, 0.0914459665, -6.86305453e-05, 2.74250791e-08, -4.54481673e-12, -3.34250138e+04, 35.9497816] - [24.1795374, 0.030464684, -1.04281622e-05, 1.61971909e-09, -9.39970623e-14, -4.19107191e+04, -97.5306723] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-4O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.407679172, 0.0873262014, -6.85111162e-05, 2.86747562e-08, -4.92285875e-12, -1.89426659e+04, 28.7604608] - [23.5197641, 0.0283480336, -9.57548277e-06, 1.47385117e-09, -8.49865328e-14, -2.64875417e+04, -93.6227608] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-3O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.297939912, 0.0792810367, -5.71641907e-05, 2.18107525e-08, -3.43610978e-12, -1.75627509e+04, 27.1807256] - [21.6430883, 0.027950414, -9.46755773e-06, 1.46005628e-09, -8.43070039e-14, -2.48290221e+04, -86.9331839] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.32796897, 0.0700287787, -4.23232531e-05, 1.30004784e-08, -1.62674278e-12, -1.167225e+04, 19.9309984] - [22.356048, 0.0295342578, -1.01214892e-05, 1.57325923e-09, -9.13464154e-14, -1.87576877e+04, -83.8006564] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.35635748, 0.0833424942, -6.31977329e-05, 2.57636435e-08, -4.36591292e-12, -1.33022848e+04, 25.2826551] - [23.6424693, 0.0282818035, -9.65376046e-06, 1.49650637e-09, -8.67250395e-14, -2.08149971e+04, -93.4645295] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.0847974954, 0.0894437399, -7.21494341e-05, 3.08718924e-08, -5.38370837e-12, -1.09205492e+04, 32.7138898] - [23.8826112, 0.0276802325, -9.35921931e-06, 1.44153917e-09, -8.31628916e-14, -1.85779846e+04, -92.9200734] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.0847974954, 0.0894437399, -7.21494341e-05, 3.08718924e-08, -5.38370837e-12, -1.09205492e+04, 32.7138898] - [23.8826112, 0.0276802325, -9.35921931e-06, 1.44153917e-09, -8.31628916e-14, -1.85779846e+04, -92.9200734] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.432236344, 0.0878503366, -6.73356147e-05, 2.74470522e-08, -4.62159152e-12, -8708.54462, 37.0819664] - [23.6031683, 0.0284228813, -9.72737022e-06, 1.51068399e-09, -8.76621516e-14, -1.67791741e+04, -90.9248725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O1-1A composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-10.0515203, 0.107108347, -9.13501321e-05, 4.00557615e-08, -7.01171645e-12, -1.95982216e+04, 75.1499619] - [19.7288693, 0.027738011, -9.36692251e-06, 1.44177531e-09, -8.31471903e-14, -2.88630266e+04, -81.146339] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O1-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-11.4274005, 0.107684676, -8.7476311e-05, 3.63834685e-08, -6.05800853e-12, -3.1465496e+04, 77.6430077] - [19.205435, 0.0290738606, -9.83877599e-06, 1.5167207e-09, -8.75677717e-14, -4.12614577e+04, -84.1404654] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O3-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-7.80802372, 0.107522705, -9.81428649e-05, 4.55195005e-08, -8.29505907e-12, -2.34163897e+04, 61.865941] - [21.2069407, 0.0252641574, -8.34259957e-06, 1.26442646e-09, -7.21246528e-14, -3.19038243e+04, -88.5861218] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.13374739e+04, 23.6268635] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.98489859e+04, -112.368673] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.13374739e+04, 23.6268635] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.98489859e+04, -112.368673] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.14452901, 0.0967607404, -7.57170659e-05, 3.11715453e-08, -5.26427091e-12, -2.68655301e+04, 33.1956357] - [28.2555332, 0.0293271863, -1.00814406e-05, 1.57044758e-09, -9.13273355e-14, -3.5906149e+04, -111.011545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q11A-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [4.12134871, 0.0815174451, -5.13259244e-05, 1.55448683e-08, -1.77912947e-12, -2.17107282e+04, 20.7125268] - [28.6397186, 0.0289499915, -1.00368901e-05, 1.57263268e-09, -9.18315408e-14, -3.06820936e+04, -112.613517] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q13-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.61941986, 0.0936471667, -7.14788288e-05, 2.80541452e-08, -4.46098334e-12, -2.25885788e+04, 26.2074125] - [29.7280901, 0.0275258669, -9.4345493e-06, 1.46699908e-09, -8.52095976e-14, -3.16641748e+04, -118.291653] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q15-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [4.12134871, 0.0815174451, -5.13259244e-05, 1.55448683e-08, -1.77912947e-12, -2.17107282e+04, 21.6888731] - [28.6397186, 0.0289499915, -1.00368901e-05, 1.57263268e-09, -9.18315408e-14, -3.06820936e+04, -111.637171] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q24-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.9910123, 0.0965465421, -8.11258404e-05, 3.58561028e-08, -6.4023247e-12, -2.56261543e+04, 20.9321941] - [28.8636631, 0.0277417122, -9.39097265e-06, 1.44763468e-09, -8.3565199e-14, -3.37834997e+04, -115.064846] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q25-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.3546703, 0.0896903387, -6.64400702e-05, 2.56305369e-08, -4.06236965e-12, -2.48510053e+04, 20.543717] - [29.0368206, 0.028347204, -9.76814484e-06, 1.52418487e-09, -8.8742428e-14, -3.36481585e+04, -116.928724] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q35-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [4.68828632, 0.0841334402, -5.99657113e-05, 2.22314084e-08, -3.37866661e-12, -2.39553107e+04, 16.1799552] - [28.2636521, 0.0285712336, -9.74939834e-06, 1.51123173e-09, -8.75816221e-14, -3.20814397e+04, -110.238959] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.707682566, 0.0867168706, -6.00451443e-05, 2.03293617e-08, -2.69714819e-12, -4.62309673e+04, 30.1568821] - [27.9402532, 0.0256851321, -8.99911441e-06, 1.42006388e-09, -8.33357422e-14, -5.58866628e+04, -116.917365] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.83276875, 0.0783180477, -5.20901149e-05, 1.71916021e-08, -2.21108905e-12, -4.77068422e+04, 27.2021983] - [24.5290825, 0.0270776248, -9.14931342e-06, 1.40932623e-09, -8.13332575e-14, -5.56761582e+04, -95.1703526] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.85175266, 0.0796992583, -5.60012949e-05, 2.03491129e-08, -3.00726611e-12, -4.7896183e+04, 27.0864129] - [24.0517081, 0.0275131408, -9.30110628e-06, 1.43278784e-09, -8.26777519e-14, -5.55274205e+04, -91.9473781] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.02941803, 0.0836775498, -5.90371169e-05, 2.10753439e-08, -3.02178203e-12, -4.36403804e+04, 30.8903064] - [25.6142213, 0.0267327809, -9.15387974e-06, 1.42259367e-09, -8.26043938e-14, -5.21667914e+04, -101.217573] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-1AOOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.872930937, 0.0880918999, -6.86166798e-05, 2.80395309e-08, -4.71558753e-12, -1.78479535e+04, 37.7559257] - [24.4876872, 0.0259630343, -8.97487173e-06, 1.4035625e-09, -8.18537123e-14, -2.64220418e+04, -97.5179668] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D2-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-1.41568941, 0.0862839108, -6.41707688e-05, 2.48593998e-08, -3.97049195e-12, -1.8464482e+04, 40.557128] - [23.738613, 0.0265627484, -9.17489847e-06, 1.43416955e-09, -8.36139894e-14, -2.71400423e+04, -94.2594144] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D3-2OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.612995144, 0.0839494302, -6.45533624e-05, 2.61074472e-08, -4.34281192e-12, -2.40928186e+04, 27.0490021] - [24.2720701, 0.0258675433, -8.87824855e-06, 1.38168576e-09, -8.0299875e-14, -3.20578018e+04, -99.0675873] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D4-3OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-3.49707753, 0.101886899, -8.84148519e-05, 3.91857023e-08, -6.93114675e-12, -1.85363498e+04, 46.0333912] - [25.9313592, 0.0240067755, -8.14723103e-06, 1.25912355e-09, -7.28468563e-14, -2.77841923e+04, -108.679533] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O12-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1437.0, 5000.0] data: - [-1.85378717, 0.0960969233, -7.3017121e-05, 2.7174673e-08, -3.9146836e-12, -3.54755301e+04, 39.5942211] - [27.5009199, 0.0247814716, -8.32166736e-06, 1.277043e-09, -7.35245468e-14, -4.51175672e+04, -116.619334] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O14-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-8.87578513, 0.119845702, -1.06966997e-04, 4.84146437e-08, -8.64551627e-12, -4.60695762e+04, 70.4153534] - [24.5114432, 0.0279287725, -9.34445844e-06, 1.42941038e-09, -8.20790653e-14, -5.61119202e+04, -103.684285] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O15-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.5926198, 0.125173198, -1.10349165e-04, 4.90152423e-08, -8.59995303e-12, -4.37024075e+04, 76.0813521] - [25.4698062, 0.0280845533, -9.51849162e-06, 1.46909112e-09, -8.48957873e-14, -5.47653425e+04, -112.742058] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O24-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-4.33743355, 0.100816181, -7.76149128e-05, 3.00490033e-08, -4.62880025e-12, -3.57902336e+04, 51.4262654] - [25.682206, 0.0273947268, -9.35520468e-06, 1.45133976e-09, -8.41740242e-14, -4.57228307e+04, -108.354659] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O25-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-5.35699726, 0.104412438, -8.49086147e-05, 3.50965751e-08, -5.75607114e-12, -4.56665872e+04, 54.5526193] - [24.2116697, 0.0278121903, -9.22800207e-06, 1.4037388e-09, -8.02946672e-14, -5.49637262e+04, -101.209612] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O34-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-4.78337927, 0.111026013, -9.78075019e-05, 4.32627328e-08, -7.52427497e-12, -3.38386439e+04, 52.9123184] - [26.9827581, 0.0248709957, -8.27112467e-06, 1.26037007e-09, -7.21888557e-14, -4.34521659e+04, -113.076366] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC4H9CO composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [1.62335066, 0.0525605407, -3.28103015e-05, 1.02340893e-08, -1.26866743e-12, -1.24643454e+04, 21.7446946] - [16.6912451, 0.0200750158, -6.81146431e-06, 1.05242707e-09, -6.08743184e-14, -1.79850312e+04, -60.1715526] note: '\COMMENT: 96 THERM' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q11A-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [2.09281309, 0.0859310472, -5.21065266e-05, 1.36421501e-08, -1.01209151e-12, -2.04010066e+04, 31.8146455] - [29.7301826, 0.0281292544, -9.78152717e-06, 1.53601594e-09, -8.98418881e-14, -3.05261445e+04, -118.765407] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q12-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.0422644, 0.0960276422, -7.74862294e-05, 3.30264072e-08, -5.75337749e-12, -2.32987776e+04, 27.376076] - [28.4478009, 0.0286121327, -9.80560214e-06, 1.52426672e-09, -8.85092465e-14, -3.19432934e+04, -112.483522] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q15-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.709941186, 0.0993385589, -7.99807927e-05, 3.37137761e-08, -5.79337241e-12, -1.88256905e+04, 36.9786579] - [28.6569198, 0.0285943619, -9.83609616e-06, 1.53294188e-09, -8.91759942e-14, -2.80104002e+04, -111.219116] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q35-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.10495891e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.97321242e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O35-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-5.45556282, 0.10901352, -9.29189387e-05, 4.01105272e-08, -6.86598983e-12, -3.66358787e+04, 52.8384064] - [25.8403122, 0.0263165185, -8.86937543e-06, 1.36371114e-09, -7.85964059e-14, -4.63728597e+04, -111.547051] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC3H7CHCO composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.12931735, 0.0508927115, -3.94869422e-05, 1.60902182e-08, -2.68900579e-12, -2.20526986e+04, 24.1325288] - [12.7999036, 0.0188236143, -7.67164267e-06, 1.48889832e-09, -1.02670858e-13, -2.62230789e+04, -43.0669155] note: '\COMMENT: 10 THERM' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O15-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-8.91049515, 0.113512494, -9.15105871e-05, 3.74462563e-08, -6.13159725e-12, -4.18072409e+04, 71.0557824] - [24.4946455, 0.0293939492, -1.00749391e-05, 1.56673375e-09, -9.10137753e-14, -5.2663602e+04, -105.963214] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O11A-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-6.43386709, 0.111415608, -9.40578777e-05, 3.99621278e-08, -6.71300157e-12, -3.22333313e+04, 61.562634] - [25.9840233, 0.0265023469, -8.91061643e-06, 1.36799801e-09, -7.87661048e-14, -4.23551574e+04, -108.916526] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H9O2-5 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [2.98327811, 0.0450271224, -1.98988167e-05, 1.84920729e-09, 6.2141347e-13, 1840.71653, 16.1667152] - [16.1900414, 0.0211711075, -7.23618575e-06, 1.12298843e-09, -6.51374517e-14, -3416.0179, -57.1934443] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H91-5O composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.15724261, 0.0498017641, -2.69227063e-05, 6.03801347e-09, -2.70047762e-13, 3257.61579, 20.3807693] - [16.6619605, 0.0208300681, -7.13140667e-06, 1.1079448e-09, -6.43137251e-14, -2245.63895, -59.218031] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1479.0, 5000.0] data: - [3.70417518, 0.0581789275, -1.86414586e-05, -5.1804796e-09, 2.89957058e-12, -2.73918943e+04, 15.2560975] - [25.0319097, 0.0241409414, -8.5214618e-06, 1.35152255e-09, -7.9597297e-14, -3.6218168e+04, -104.624306] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1434.0, 5000.0] data: - [4.42740953, 0.0522282893, -1.60672257e-05, -4.26339258e-09, 2.39340735e-12, -2.97427961e+04, 14.1670276] - [20.9313476, 0.0260809533, -8.848852e-06, 1.36696817e-09, -7.90515539e-14, -3.65741731e+04, -78.634305] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [3.1955869, 0.0641297322, -3.7619001e-05, 9.91260424e-09, -7.81527791e-13, -2.9569505e+04, 18.7628451] - [21.6133489, 0.0249939939, -8.36160307e-06, 1.2792078e-09, -7.34674679e-14, -3.62322377e+04, -81.3251803] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.41192107, 0.0680371734, -4.08536724e-05, 1.09967095e-08, -9.178141e-13, -2.61262093e+04, 22.3734605] - [22.8856959, 0.0247009771, -8.43009216e-06, 1.30720828e-09, -7.57877678e-14, -3.35767167e+04, -88.9936744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-4 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.106332871, 0.0664118598, -3.88050603e-05, 1.1046148e-08, -1.1735193e-12, -258.318679, 30.9499843] - [17.6918803, 0.0287079391, -9.7177312e-06, 1.49794653e-09, -8.64662499e-14, -6830.37894, -66.0149987] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-4 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.657038631, 0.0551364409, -2.70471722e-05, 4.70778826e-09, 1.3838491e-13, 1.36676036e+04, 28.7835603] - [16.0761951, 0.0256239876, -8.70238175e-06, 1.34457208e-09, -7.7744801e-14, 7686.12937, -56.2929869] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH1-2J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.381611879, 0.0768847541, -5.52744108e-05, 2.15272968e-08, -3.52029893e-12, -1.8242128e+04, 30.860023] - [20.4225562, 0.0285992638, -9.69805673e-06, 1.49661364e-09, -8.64553186e-14, -2.51229824e+04, -76.3627445] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH3-4J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.175734172, 0.0804434913, -6.23882811e-05, 2.6236342e-08, -4.55622752e-12, -2.03130699e+04, 30.2974435] - [20.6200396, 0.0279512317, -9.36970548e-06, 1.43455322e-09, -8.24077315e-14, -2.69796269e+04, -77.8860859] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH1-2O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.917623566, 0.0906796326, -7.07492967e-05, 2.94426385e-08, -5.04330174e-12, -3.95777318e+04, 29.4775531] - [25.2683494, 0.029271575, -9.95693432e-06, 1.53992445e-09, -8.90975819e-14, -4.76248121e+04, -99.7662144] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OH3-4O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-0.105892224, 0.0992345391, -8.5477e-05, 3.84994692e-08, -6.93819586e-12, -3.93887134e+04, 33.4576016] - [25.9693081, 0.0277679376, -9.24176432e-06, 1.40816622e-09, -8.06216976e-14, -4.73404458e+04, -102.754238] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-3O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [1.69647522, 0.0668386417, -4.31403442e-05, 1.4295487e-08, -1.96999981e-12, -3303.92763, 22.4428425] - [21.0305724, 0.0249365132, -8.68085449e-06, 1.36370625e-09, -7.9770347e-14, -1.04401552e+04, -82.7122496] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-2OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.425540516, 0.0884022461, -6.6307056e-05, 2.67445276e-08, -4.49189002e-12, -3.78843521e+04, 26.7362302] - [24.0525486, 0.0304203835, -1.0378242e-05, 1.60824094e-09, -9.31770921e-14, -4.58867419e+04, -99.2920256] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-1O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.0231211875, 0.0851695617, -6.29170121e-05, 2.48086173e-08, -4.07114345e-12, -1.67511889e+04, 33.2001946] - [23.1943292, 0.0291625406, -9.97515209e-06, 1.54857588e-09, -8.98361301e-14, -2.4671703e+04, -90.6789698] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-5O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.0231211875, 0.0851695617, -6.29170121e-05, 2.48086173e-08, -4.07114345e-12, -1.67511889e+04, 32.510713] - [23.1943292, 0.0291625406, -9.97515209e-06, 1.54857588e-09, -8.98361301e-14, -2.4671703e+04, -91.3684514] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6-4O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.297939912, 0.0792810367, -5.71641907e-05, 2.18107525e-08, -3.43610978e-12, -1.75627509e+04, 27.1807256] - [21.6430883, 0.027950414, -9.46755773e-06, 1.46005628e-09, -8.43070039e-14, -2.48290221e+04, -86.9331839] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.977156861, 0.0782364698, -5.19978751e-05, 1.76653028e-08, -2.42451047e-12, -1.03687389e+04, 31.7916264] - [22.756546, 0.028867201, -9.82140805e-06, 1.51931586e-09, -8.7923886e-14, -1.80621476e+04, -85.6750466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.35943186, 0.0782040973, -5.57861327e-05, 2.14038334e-08, -3.44935825e-12, -1.47639325e+04, 19.8808206] - [23.2436576, 0.028621132, -9.77087392e-06, 1.51478755e-09, -8.77893269e-14, -2.20135999e+04, -92.1246743] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [3.70469547, 0.072301888, -4.81516187e-05, 1.70383089e-08, -2.52040538e-12, -1.38648185e+04, 15.5051053] - [22.6746302, 0.0287386448, -9.73083224e-06, 1.5001707e-09, -8.66004392e-14, -2.05680516e+04, -86.7064578] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.85662545, 0.0728101958, -4.61775548e-05, 1.48461962e-08, -1.90797116e-12, -1.35372374e+04, 20.5990705] - [22.7647262, 0.0287475241, -9.75464704e-06, 1.50619719e-09, -8.70494416e-14, -2.06889158e+04, -87.1736112] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.4187702, 0.0707951656, -4.05586206e-05, 1.08098334e-08, -9.90529877e-13, -1.13360779e+04, 24.6160712] - [22.5579274, 0.029370503, -1.00693056e-05, 1.56576873e-09, -9.09432886e-14, -1.89119619e+04, -85.570316] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O1-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-3.13118477, 0.0833583436, -6.16639677e-05, 2.34998348e-08, -3.60202603e-12, -2.32326447e+04, 42.0093389] - [19.986407, 0.0267788716, -8.96822735e-06, 1.3726259e-09, -7.88454641e-14, -3.08872212e+04, -81.0350069] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O2-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-3.93908827, 0.0875947269, -6.61476948e-05, 2.55302342e-08, -3.95474691e-12, -2.5172478e+04, 43.8907514] - [21.1037266, 0.0262653465, -8.88659835e-06, 1.36977373e-09, -7.90779249e-14, -3.34696255e+04, -89.4032876] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O3-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-9.84643273, 0.108812068, -9.54733501e-05, 4.28480505e-08, -7.62074807e-12, -2.1732079e+04, 72.6770739] - [20.0254749, 0.0270583523, -9.04012984e-06, 1.38132006e-09, -7.92500917e-14, -3.07791434e+04, -83.2858647] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH1-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.90737259e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.76716096e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH2-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68047404, 0.0963995693, -7.98384784e-05, 3.49248904e-08, -6.19589877e-12, -3.35034499e+04, 19.9833037] - [28.4533536, 0.0284966642, -9.64742519e-06, 1.4872567e-09, -8.5855889e-14, -4.17008071e+04, -115.728264] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH3-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68047404, 0.0963995693, -7.98384784e-05, 3.49248904e-08, -6.19589877e-12, -3.35034499e+04, 19.9833037] - [28.4533536, 0.0284966642, -9.64742519e-06, 1.4872567e-09, -8.5855889e-14, -4.17008071e+04, -115.728264] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH4-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68047404, 0.0963995693, -7.98384784e-05, 3.49248904e-08, -6.19589877e-12, -3.35034499e+04, 19.9833037] - [28.4533536, 0.0284966642, -9.64742519e-06, 1.4872567e-09, -8.5855889e-14, -4.17008071e+04, -115.728264] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6OOH5-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.13374739e+04, 22.9373818] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.98489859e+04, -113.058154] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q12-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.42491395, 0.0946094298, -7.371453e-05, 2.9979214e-08, -4.98635942e-12, -2.34026561e+04, 25.5872185] - [29.3810349, 0.0280377187, -9.65752632e-06, 1.50651041e-09, -8.76966356e-14, -3.24158117e+04, -117.926169] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q14-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [4.68828632, 0.0841334402, -5.99657113e-05, 2.22314084e-08, -3.37866661e-12, -2.39553107e+04, 16.8694368] - [28.2636521, 0.0285712336, -9.74939834e-06, 1.51123173e-09, -8.75816221e-14, -3.20814397e+04, -109.549477] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q15-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.25890354, 0.0918814082, -6.74652701e-05, 2.55026104e-08, -3.93659605e-12, -2.04101226e+04, 29.7684593] - [29.1168261, 0.0284094251, -9.81958153e-06, 1.53542938e-09, -8.95302441e-14, -2.96552809e+04, -114.20119] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q24-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.81337166, 0.09223653, -7.45265127e-05, 3.18261613e-08, -5.53572962e-12, -2.70641928e+04, 16.3463053] - [28.6844331, 0.0279664258, -9.48461582e-06, 1.46393909e-09, -8.45830782e-14, -3.50942711e+04, -115.052206] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q25-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.3546703, 0.0896903387, -6.64400702e-05, 2.56305369e-08, -4.06236965e-12, -2.48510053e+04, 20.543717] - [29.0368206, 0.028347204, -9.76814484e-06, 1.52418487e-09, -8.8742428e-14, -3.36481585e+04, -116.928724] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q35-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.61941986, 0.0936471667, -7.14788288e-05, 2.80541452e-08, -4.46098334e-12, -2.25885788e+04, 25.5179309] - [29.7280901, 0.0275258669, -9.4345493e-06, 1.46699908e-09, -8.52095976e-14, -3.16641748e+04, -118.981135] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [3.03151256, 0.074134844, -4.15943936e-05, 8.99151177e-09, -1.91225043e-13, -4.6486243e+04, 20.8036999] - [26.8627736, 0.0260449817, -9.00157328e-06, 1.40786874e-09, -8.21195703e-14, -5.53675568e+04, -109.618827] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.30803354, 0.0777420023, -4.86803444e-05, 1.40719774e-08, -1.40377695e-12, -5.02126553e+04, 21.8278595] - [26.2253085, 0.0263949405, -9.0789263e-06, 1.41534498e-09, -8.23662271e-14, -5.88647737e+04, -108.050318] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.82693202, 0.0777335745, -5.49311795e-05, 2.01739022e-08, -3.01654563e-12, -5.23109831e+04, 18.4870145] - [24.279498, 0.0268768547, -8.98985221e-06, 1.37511651e-09, -7.89663537e-14, -5.96314387e+04, -96.369976] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.15129464, 0.081201618, -5.75192603e-05, 2.08692225e-08, -3.06969394e-12, -4.80801157e+04, 21.5826327] - [25.5393215, 0.0266216944, -9.07672516e-06, 1.40648832e-09, -8.1501651e-14, -5.61660401e+04, -103.975297] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D1-3OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-2.61869832, 0.0963886277, -7.94723023e-05, 3.36308758e-08, -5.73111426e-12, -1.95786689e+04, 42.8356563] - [25.4990466, 0.0247023774, -8.45500661e-06, 1.31386321e-09, -7.62940906e-14, -2.8693484e+04, -105.963485] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D2-4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-3.17292989, 0.0945763913, -7.4895622e-05, 3.02904117e-08, -4.93725104e-12, -2.01924494e+04, 45.7040347] - [24.8512547, 0.0251474991, -8.58870786e-06, 1.33292873e-09, -7.73392769e-14, -2.94515179e+04, -103.270885] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D3-5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-0.69562416, 0.0866261123, -6.60293629e-05, 2.62816374e-08, -4.30547222e-12, -1.86453822e+04, 35.8494354] - [24.4604371, 0.0259103713, -8.94131182e-06, 1.39682861e-09, -8.14044638e-14, -2.72232794e+04, -98.6265814] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O11A-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-5.7448111, 0.106487554, -8.62661669e-05, 3.50921462e-08, -5.64171006e-12, -3.44586223e+04, 57.0391125] - [25.5056938, 0.0268109491, -8.99724565e-06, 1.37959193e-09, -7.93673183e-14, -4.44072822e+04, -108.02937] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O12-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-2.19365284, 0.0957573665, -7.57246698e-05, 3.06677771e-08, -4.9757011e-12, -3.33184373e+04, 42.8608483] - [25.0158514, 0.0269694918, -9.0827176e-06, 1.39565839e-09, -8.03982034e-14, -4.2107532e+04, -101.184336] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O14-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-10.0562196, 0.125668356, -1.14542415e-04, 5.24045313e-08, -9.40214183e-12, -4.37378632e+04, 77.4693666] - [25.3459628, 0.0271235608, -9.04838436e-06, 1.38152028e-09, -7.92299601e-14, -5.42447086e+04, -106.698314] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O23-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-2.3683234, 0.0974580017, -7.56113605e-05, 2.92504118e-08, -4.45746156e-12, -3.53685753e+04, 42.3992527] - [26.746271, 0.0256215292, -8.64959731e-06, 1.33175431e-09, -7.68390745e-14, -4.48759727e+04, -112.235905] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O24-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.13163575, 0.100405759, -8.03734722e-05, 3.25529562e-08, -5.24024864e-12, -3.81349387e+04, 42.9583366] - [26.0192457, 0.0265134473, -8.9221213e-06, 1.37048372e-09, -7.89353426e-14, -4.7490069e+04, -111.225784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O25-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-5.35699726, 0.104412438, -8.49086147e-05, 3.50965751e-08, -5.75607114e-12, -4.56665872e+04, 54.5526193] - [24.2116697, 0.0278121903, -9.22800207e-06, 1.4037388e-09, -8.02946672e-14, -5.49637262e+04, -101.209612] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O45-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-4.74461755, 0.108241134, -9.24238746e-05, 3.98384199e-08, -6.79543614e-12, -3.17393793e+04, 54.9570062] - [26.4688649, 0.0257067227, -8.64365205e-06, 1.32698519e-09, -7.64009301e-14, -4.14265385e+04, -108.944908] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D13 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.37056441, 0.067330954, -5.03614458e-05, 2.03121843e-08, -3.42115776e-12, 3615.05122, 31.4758039] - [16.6195804, 0.0233323794, -7.97401582e-06, 1.23713203e-09, -7.17351135e-14, -2506.0448, -64.5600515] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q11A-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [2.09281309, 0.0859310472, -5.21065266e-05, 1.36421501e-08, -1.01209151e-12, -2.04010066e+04, 31.8146455] - [29.7301826, 0.0281292544, -9.78152717e-06, 1.53601594e-09, -8.98418881e-14, -3.05261445e+04, -118.765407] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q13-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.10495891e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.97321242e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q15-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [2.09281309, 0.0859310472, -5.21065266e-05, 1.36421501e-08, -1.01209151e-12, -2.04010066e+04, 32.5041271] - [29.7301826, 0.0281292544, -9.78152717e-06, 1.53601594e-09, -8.98418881e-14, -3.05261445e+04, -118.075926] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6Q45-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.10495891e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.97321242e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O35-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-6.46697897, 0.114174849, -9.94352591e-05, 4.33950643e-08, -7.44543192e-12, -3.43332115e+04, 60.1825346] - [26.488248, 0.0256655381, -8.53590969e-06, 1.30087301e-09, -7.45180217e-14, -4.43754365e+04, -112.297954] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC5O23-4J composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-3.66466617, 0.0740896833, -6.18696548e-05, 2.66531857e-08, -4.59233589e-12, 2508.05729, 42.9692205] - [16.7584457, 0.0201043052, -6.74050151e-06, 1.03243147e-09, -5.93346012e-14, -3873.22189, -64.3465714] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O11A-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-6.43386709, 0.111415608, -9.40578777e-05, 3.99621278e-08, -6.71300157e-12, -3.22333313e+04, 61.562634] - [25.9840233, 0.0265023469, -8.91061643e-06, 1.36799801e-09, -7.87661048e-14, -4.23551574e+04, -108.916526] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6O11A-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-8.41646308, 0.117072831, -1.02019308e-04, 4.51817232e-08, -7.94300564e-12, -2.98099111e+04, 72.6145024] - [24.9058216, 0.0277918207, -9.43230737e-06, 1.45699263e-09, -8.42403064e-14, -4.01120423e+04, -102.075592] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: CC4H7O-IJ composition: {C: 4, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1437.0, 5000.0] data: - [-6.19089915, 0.0666122405, -5.73467325e-05, 2.49294194e-08, -4.25546334e-12, 1.04970008e+04, 55.7971559] - [12.4587912, 0.0160096019, -5.13639612e-06, 7.63502061e-10, -4.29681784e-14, 4900.57475, -41.5699259] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 360.557 diameter: 5.209 polarizability: 8.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H91-4O composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [2.06124901, 0.0530292738, -3.3612782e-05, 1.04324809e-08, -1.21982694e-12, 1165.47075, 19.2746426] - [16.890677, 0.0200470772, -6.73340865e-06, 1.03267574e-09, -5.94045214e-14, -4079.49099, -60.8366107] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET1-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.73918546, 0.0686589684, -4.48648325e-05, 1.47084949e-08, -1.90415225e-12, -2.79641697e+04, 19.8015405] - [22.0687296, 0.0253046596, -8.61385806e-06, 1.33298744e-09, -7.7160084e-14, -3.48152328e+04, -84.5765124] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET3-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [4.93129919, 0.0542749248, -1.81582679e-05, -3.84483828e-09, 2.44926121e-12, -3.14057326e+04, 7.96170872] - [23.2813626, 0.0240994876, -8.17752071e-06, 1.26413211e-09, -7.31637858e-14, -3.88463003e+04, -94.7562686] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET4-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1545.0, 5000.0] data: - [5.58493589, 0.0537232679, -2.14367471e-05, -1.47202791e-10, 1.39828955e-12, -3.32147359e+04, 5.35761689] - [22.274395, 0.0246603676, -8.30510853e-06, 1.27711632e-09, -7.36369614e-14, -3.98933326e+04, -87.6142127] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6KET5-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [4.08883205, 0.061693643, -3.23611258e-05, 6.78045374e-09, -2.5896542e-13, -2.96825033e+04, 12.1041822] - [20.425166, 0.0284825575, -1.02006108e-05, 1.63957872e-09, -9.7606608e-14, -3.5479631e+04, -76.8926591] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6 composition: {C: 6, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.96654899, 0.0799747088, -5.60285021e-05, 2.11909062e-08, -3.38092129e-12, -2.29061224e+04, 36.0413086] - [19.1261497, 0.0302923612, -1.0319071e-05, 1.59739955e-09, -9.24795368e-14, -3.02757036e+04, -77.2356536] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.41 diameter: 5.515 polarizability: 11.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-2 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.106332871, 0.0664118598, -3.88050603e-05, 1.1046148e-08, -1.1735193e-12, 144.298334, 31.639466] - [17.6918803, 0.0287079391, -9.7177312e-06, 1.49794653e-09, -8.64662499e-14, -6427.76193, -65.3255171] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.41180086, 0.0656744984, -3.8351088e-05, 1.08431829e-08, -1.14697935e-12, -1.0056349e+04, 35.0816211] - [16.7173432, 0.0277327701, -9.4533169e-06, 1.46425458e-09, -8.48139519e-14, -1.68211019e+04, -63.8929466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-5 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-0.459832762, 0.0608412541, -3.50511287e-05, 9.34427858e-09, -8.29144025e-13, 1.43475465e+04, 33.8786051] - [16.6110857, 0.0252471277, -8.58934301e-06, 1.32868114e-09, -7.68901099e-14, 8015.81001, -59.2786504] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3-1 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.836604831, 0.0639827718, -4.1090595e-05, 1.36352102e-08, -1.85837064e-12, 1.54124192e+04, 34.6820617] - [16.6173114, 0.0252409297, -8.58703166e-06, 1.32830316e-09, -7.68674005e-14, 9117.28436, -59.8272402] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH2-3J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.175734172, 0.0804434913, -6.23882811e-05, 2.6236342e-08, -4.55622752e-12, -1.99104528e+04, 30.2974435] - [20.6200396, 0.0279512317, -9.36970548e-06, 1.43455322e-09, -8.24077315e-14, -2.65770099e+04, -77.8860859] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH1-2O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [0.113241155, 0.0956156796, -7.82861456e-05, 3.37538977e-08, -5.89558733e-12, -3.69170455e+04, 34.6489506] - [25.721752, 0.0284898989, -9.6011653e-06, 1.4755451e-09, -8.49948368e-14, -4.5059596e+04, -100.256687] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH3-4O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.22922171, 0.0826992713, -5.62630047e-05, 1.98991192e-08, -2.92056549e-12, -3.83905415e+04, 24.4543132] - [25.7506751, 0.0295026522, -1.0180387e-05, 1.58993329e-09, -9.26266521e-14, -4.67958933e+04, -102.595328] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-5O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [0.672333821, 0.0710035744, -4.97728343e-05, 1.78022837e-08, -2.55156765e-12, -3081.42909, 26.6267894] - [20.6182101, 0.0240963519, -8.12961031e-06, 1.25058211e-09, -7.20923631e-14, -9897.05253, -80.2479353] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3-1O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.15478404, 0.063908736, -3.73930691e-05, 1.01079087e-08, -9.16994191e-13, -1479.95668, 26.2979518] - [19.536679, 0.0254804255, -8.70821835e-06, 1.35129817e-09, -7.83733565e-14, -8284.15885, -73.9722317] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-2OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.291863805, 0.0929441415, -7.32941165e-05, 3.07513661e-08, -5.28394313e-12, -3.52363637e+04, 32.1971937] - [24.4491095, 0.0297281576, -1.00615214e-05, 1.55073951e-09, -8.9504333e-14, -4.33019199e+04, -98.7775144] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-4OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.825840304, 0.0914459665, -6.86305453e-05, 2.74250791e-08, -4.54481673e-12, -3.30223968e+04, 35.9497816] - [24.1795374, 0.030464684, -1.04281622e-05, 1.61971909e-09, -9.39970623e-14, -4.15081021e+04, -97.5306723] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-3O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [3.31322762, 0.0648736748, -3.44602363e-05, 8.10414653e-09, -5.78777443e-13, -1.88367096e+04, 12.7836942] - [21.9293395, 0.0287976742, -1.0002136e-05, 1.56882249e-09, -9.16674223e-14, -2.61633674e+04, -90.0284701] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.432236344, 0.0878503366, -6.73356147e-05, 2.74470522e-08, -4.62159152e-12, -8305.92761, 37.0819664] - [23.6031683, 0.0284228813, -9.72737022e-06, 1.51068399e-09, -8.76621516e-14, -1.63765571e+04, -90.9248725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [3.70469547, 0.072301888, -4.81516187e-05, 1.70383089e-08, -2.52040538e-12, -1.34622015e+04, 16.1996197] - [22.6746302, 0.0287386448, -9.73083224e-06, 1.5001707e-09, -8.66004392e-14, -2.01654346e+04, -86.0119434] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH3-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.804721107, 0.0848723133, -6.51091381e-05, 2.68287183e-08, -4.58301194e-12, -1.27631447e+04, 27.9347965] - [23.4777326, 0.0283817273, -9.67951259e-06, 1.49962872e-09, -8.68708612e-14, -2.03544281e+04, -92.6982921] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH4-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.977156861, 0.0782364698, -5.19978751e-05, 1.76653028e-08, -2.42451047e-12, -9966.12189, 31.7916264] - [22.756546, 0.028867201, -9.82140805e-06, 1.51931586e-09, -8.7923886e-14, -1.76595306e+04, -85.6750466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O1-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-11.9020863, 0.110741511, -9.36724329e-05, 4.06246599e-08, -7.03015821e-12, -2.92690797e+04, 84.3765829] - [19.1332233, 0.0286197395, -9.66136769e-06, 1.48681208e-09, -8.57348721e-14, -3.8963127e+04, -78.6820088] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O2-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-9.84643273, 0.108812068, -9.54733501e-05, 4.28480505e-08, -7.62074807e-12, -2.1732079e+04, 73.3665556] - [20.0254749, 0.0270583523, -9.04012984e-06, 1.38132006e-09, -7.92500917e-14, -3.07791434e+04, -82.596383] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.09348568e+04, 23.6268635] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.94463689e+04, -112.368673] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.86711089e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.72689925e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-6O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.86711089e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.72689925e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH4-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.14452901, 0.0967607404, -7.57170659e-05, 3.11715453e-08, -5.26427091e-12, -2.64629131e+04, 33.1956357] - [28.2555332, 0.0293271863, -1.00814406e-05, 1.57044758e-09, -9.13273355e-14, -3.5503532e+04, -111.011545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.15129464, 0.081201618, -5.75192603e-05, 2.08692225e-08, -3.06969394e-12, -4.80801157e+04, 22.2721144] - [25.5393215, 0.0266216944, -9.07672516e-06, 1.40648832e-09, -8.1501651e-14, -5.61660401e+04, -103.285815] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.691142371, 0.093863162, -7.4113022e-05, 2.97122191e-08, -4.77201054e-12, -4.59543541e+04, 39.4616057] - [27.3168011, 0.0244590899, -8.2084216e-06, 1.25988955e-09, -7.25688807e-14, -5.51595705e+04, -109.344075] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-6 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.98204203, 0.0741805228, -4.88804382e-05, 1.65379646e-08, -2.2623889e-12, -4.8159373e+04, 22.294455] - [23.2384651, 0.0281720686, -9.51929113e-06, 1.46573282e-09, -8.45459452e-14, -5.52996306e+04, -86.915303] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-3OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.47893986, 0.0960320023, -8.15255732e-05, 3.54487241e-08, -6.17544373e-12, -2.19412259e+04, 38.5271989] - [26.5232846, 0.0231916293, -7.80800799e-06, 1.20095522e-09, -6.92735493e-14, -3.08643316e+04, -109.133069] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-1.41568941, 0.0862839108, -6.41707688e-05, 2.48593998e-08, -3.97049195e-12, -1.8464482e+04, 40.557128] - [23.738613, 0.0265627484, -9.17489847e-06, 1.43416955e-09, -8.36139894e-14, -2.71400423e+04, -94.2594144] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.0519930235, 0.0790424955, -5.52884427e-05, 2.02823972e-08, -3.09059299e-12, -1.94293215e+04, 33.9511167] - [22.0967919, 0.0277789169, -9.55012716e-06, 1.48774467e-09, -8.65193585e-14, -2.72155857e+04, -85.2485429] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q12-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.45445917, 0.0964976772, -7.71486959e-05, 3.2259405e-08, -5.47606476e-12, -2.21143063e+04, 32.8107626] - [28.0647, 0.0285900605, -9.72175876e-06, 1.50329046e-09, -8.69702231e-14, -3.07509591e+04, -108.011714] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q13-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.96478201, 0.0844943098, -5.14351045e-05, 1.36554588e-08, -1.06461412e-12, -2.44027572e+04, 25.0356643] - [29.9458735, 0.027863206, -9.67101384e-06, 1.51678072e-09, -8.86405107e-14, -3.42698649e+04, -121.901261] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q14-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.96478201, 0.0844943098, -5.14351045e-05, 1.36554588e-08, -1.06461412e-12, -2.44027572e+04, 25.0356643] - [29.9458735, 0.027863206, -9.67101384e-06, 1.51678072e-09, -8.86405107e-14, -3.42698649e+04, -121.901261] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q15-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.06469721e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.93295072e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q16-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.709941186, 0.0993385589, -7.99807927e-05, 3.37137761e-08, -5.79337241e-12, -1.84230735e+04, 36.2891762] - [28.6569198, 0.0285943619, -9.83609616e-06, 1.53294188e-09, -8.91759942e-14, -2.76077832e+04, -111.908598] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q23-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.29340705, 0.098778657, -8.38285765e-05, 3.73109073e-08, -6.69286784e-12, -2.50684526e+04, 24.2384919] - [28.8425669, 0.0277804841, -9.40909634e-06, 1.45096939e-09, -8.37801891e-14, -3.33972597e+04, -115.170794] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q24-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.06469721e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.93295072e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q34-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.0422644, 0.0960276422, -7.74862294e-05, 3.30264072e-08, -5.75337749e-12, -2.28961606e+04, 27.376076] - [28.4478009, 0.0286121327, -9.80560214e-06, 1.52426672e-09, -8.85092465e-14, -3.15406764e+04, -112.483522] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O12-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-4.26781301, 0.109464788, -9.52785173e-05, 4.15225841e-08, -7.1114291e-12, -3.39370352e+04, 50.8507658] - [27.3987275, 0.024496072, -8.13908735e-06, 1.23963677e-09, -7.09814891e-14, -4.35898552e+04, -114.905597] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O13-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-3.63134192, 0.0986693553, -7.38788568e-05, 2.71741271e-08, -3.88378661e-12, -3.59279808e+04, 47.7200095] - [26.4364809, 0.0264057769, -8.94282811e-06, 1.37999933e-09, -7.97517772e-14, -4.59186615e+04, -112.626871] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O14-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-10.1838276, 0.123668378, -1.10116531e-04, 4.94669856e-08, -8.76454943e-12, -4.16163391e+04, 79.5769106] - [24.978219, 0.027838837, -9.38120834e-06, 1.44220792e-09, -8.31101648e-14, -5.22847637e+04, -104.115269] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O15-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-10.4005807, 0.123775889, -1.10393849e-04, 4.97138605e-08, -8.82688333e-12, -4.15595338e+04, 80.9712733] - [24.6024945, 0.0280358375, -9.42249385e-06, 1.44589993e-09, -8.32145088e-14, -5.21423839e+04, -101.76322] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O16-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-8.91049515, 0.113512494, -9.15105871e-05, 3.74462563e-08, -6.13159725e-12, -4.18072409e+04, 69.6768191] - [24.4946455, 0.0293939492, -1.00749391e-05, 1.56673375e-09, -9.10137753e-14, -5.2663602e+04, -107.342177] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O23-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-2.3683234, 0.0974580017, -7.56113605e-05, 2.92504118e-08, -4.45746156e-12, -3.53685753e+04, 42.3992527] - [26.746271, 0.0256215292, -8.64959731e-06, 1.33175431e-09, -7.68390745e-14, -4.48759727e+04, -112.235905] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O24-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-8.26834089, 0.119012191, -1.0642731e-04, 4.8131694e-08, -8.58522316e-12, -3.19350376e+04, 71.101769] - [25.2227969, 0.0271196931, -9.11337641e-06, 1.39829544e-09, -8.04665316e-14, -4.20432522e+04, -103.656361] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O34-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-2.19365284, 0.0957573665, -7.57246698e-05, 3.06677771e-08, -4.9757011e-12, -3.33184373e+04, 42.8608483] - [25.0158514, 0.0269694918, -9.0827176e-06, 1.39565839e-09, -8.03982034e-14, -4.2107532e+04, -101.184336] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC5O34-1J composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-7.64712154, 0.0907351653, -8.53371792e-05, 4.03771497e-08, -7.46535459e-12, 6408.41901, 63.1944863] - [17.1053925, 0.0195616024, -6.50033435e-06, 9.89572976e-10, -5.66262448e-14, -745.893674, -64.8243839] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: SC4H8CHO-1 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.90536582, 0.0493474146, -2.76153915e-05, 6.97838849e-09, -5.41985302e-13, -6577.27764, 22.6336284] - [15.7294793, 0.0210330242, -7.1641328e-06, 1.10909618e-09, -6.42183068e-14, -1.17660629e+04, -53.0038857] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [4.08883205, 0.061693643, -3.23611258e-05, 6.78045374e-09, -2.5896542e-13, -2.92798862e+04, 12.7936638] - [20.425166, 0.0284825575, -1.02006108e-05, 1.63957872e-09, -9.7606608e-14, -3.5077014e+04, -76.2031775] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1681.0, 5000.0] data: - [6.53394028, 0.0505671484, -2.04662185e-05, 1.51629257e-09, 5.96583427e-13, -2.97000376e+04, 3.35167674] - [18.3716555, 0.0294776735, -1.03680236e-05, 1.64644071e-09, -9.71936322e-14, -3.41888278e+04, -62.206009] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-6O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [4.50189394, 0.0579939263, -2.99519446e-05, 6.01307546e-09, -6.10184525e-14, -3.02650042e+04, 13.1285412] - [20.5107645, 0.0261094947, -8.77868143e-06, 1.34710898e-09, -7.75170005e-14, -3.62982472e+04, -74.671325] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-1 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.57243778, 0.0763601716, -5.46912375e-05, 2.11784879e-08, -3.44861598e-12, 1810.72558, 37.1746448] - [18.5509644, 0.0282447949, -9.61528253e-06, 1.48779519e-09, -8.61074791e-14, -5144.38216, -70.6357046] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-3 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.34186249, 0.0590260358, -2.757699e-05, 4.36267996e-09, 2.17894384e-13, -825.923023, 24.412786] - [17.4736494, 0.0291998483, -9.955574e-06, 1.54219846e-09, -8.9332151e-14, -7259.27094, -65.0870461] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.24661445, 0.0676124917, -4.23393767e-05, 1.34898469e-08, -1.7348014e-12, -9300.85978, 33.6321323] - [17.2611895, 0.0271307676, -9.21555704e-06, 1.42407568e-09, -8.23524881e-14, -1.60264531e+04, -66.7804053] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-6 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [100.0, 1033.29, 5000.0] data: - [1.25227887, 0.0495954825, -2.03484102e-06, -2.68935023e-08, 1.22823579e-11, 1.61276015e+04, 25.9723556] - [11.5057732, 0.0335622251, -1.31054184e-05, 2.40849333e-09, -1.68494985e-13, 1.27455933e+04, -29.942353] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3-2 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [-0.543272512, 0.0635261882, -3.84755357e-05, 1.1111223e-08, -1.16714536e-12, 7294.60409, 30.9831599] - [17.9450895, 0.0241816489, -8.15643147e-06, 1.25534181e-09, -7.24184612e-14, 524.649176, -69.6176883] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH3-2J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [3.15050305, 0.065186688, -3.78234118e-05, 1.13306453e-08, -1.44651791e-12, -2.15513834e+04, 17.0013978] - [20.6965148, 0.029241775, -1.01134682e-05, 1.58164865e-09, -9.22239821e-14, -2.83290692e+04, -79.3224338] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH2-1O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.398860864, 0.0966702679, -7.93396119e-05, 3.43475227e-08, -6.03206739e-12, -3.68080695e+04, 37.4753019] - [25.5391379, 0.02873582, -9.70616161e-06, 1.49404106e-09, -8.61572682e-14, -4.50801331e+04, -99.2184886] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH4-3O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.917623566, 0.0906796326, -7.07492967e-05, 2.94426385e-08, -5.04330174e-12, -3.91751148e+04, 28.7880714] - [25.2683494, 0.029271575, -9.95693432e-06, 1.53992445e-09, -8.90975819e-14, -4.72221951e+04, -100.455696] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-6O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.549089621, 0.0691387773, -4.51069226e-05, 1.45931566e-08, -1.84792638e-12, -968.829533, 28.6607664] - [20.5688161, 0.024693412, -8.45680194e-06, 1.31416289e-09, -7.62970554e-14, -8115.13775, -79.6159147] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3-2O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1385.0, 5000.0] data: - [1.30145511, 0.0669855598, -4.28022331e-05, 1.39639067e-08, -1.88419183e-12, -3159.82586, 24.587109] - [20.6755005, 0.0252190604, -8.77405195e-06, 1.37780504e-09, -8.05729913e-14, -1.03292183e+04, -80.8575732] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-2O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.407679172, 0.0873262014, -6.85111162e-05, 2.86747562e-08, -4.92285875e-12, -1.85400489e+04, 29.4499425] - [23.5197641, 0.0283480336, -9.57548277e-06, 1.47385117e-09, -8.49865328e-14, -2.60849247e+04, -92.9332791] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-4O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.0231211875, 0.0851695617, -6.29170121e-05, 2.48086173e-08, -4.07114345e-12, -1.63485719e+04, 32.510713] - [23.1943292, 0.0291625406, -9.97515209e-06, 1.54857588e-09, -8.98361301e-14, -2.4269086e+04, -91.3684514] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-4O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.571667894, 0.075720318, -5.02310606e-05, 1.70867001e-08, -2.35556104e-12, -1.51077281e+04, 27.3653903] - [21.5315658, 0.028212963, -9.59612045e-06, 1.48415109e-09, -8.58751376e-14, -2.25184976e+04, -85.6934984] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.977156861, 0.0782364698, -5.19978751e-05, 1.76653028e-08, -2.42451047e-12, -9966.12189, 31.7916264] - [22.756546, 0.028867201, -9.82140805e-06, 1.51931586e-09, -8.7923886e-14, -1.76595306e+04, -85.6750466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.0847974954, 0.0894437399, -7.21494341e-05, 3.08718924e-08, -5.38370837e-12, -1.05179322e+04, 32.7138898] - [23.8826112, 0.0276802325, -9.35921931e-06, 1.44153917e-09, -8.31628916e-14, -1.81753676e+04, -92.9200734] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH3-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.35943186, 0.0782040973, -5.57861327e-05, 2.14038334e-08, -3.44935825e-12, -1.43613155e+04, 20.5703022] - [23.2436576, 0.028621132, -9.77087392e-06, 1.51478755e-09, -8.77893269e-14, -2.16109829e+04, -91.4351927] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH4-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.32796897, 0.0700287787, -4.23232531e-05, 1.30004784e-08, -1.62674278e-12, -1.1269633e+04, 19.9309984] - [22.356048, 0.0295342578, -1.01214892e-05, 1.57325923e-09, -9.13464154e-14, -1.83550707e+04, -83.8006564] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O1-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1439.0, 5000.0] data: - [-9.29882291, 0.103739802, -8.80575951e-05, 3.82117388e-08, -6.55120264e-12, -3.18072863e+04, 70.4463919] - [18.8118893, 0.0273683978, -8.90512649e-06, 1.33590933e-09, -7.56471805e-14, -4.02666655e+04, -76.333744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O2-5 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-9.6715402, 0.110638024, -9.96955597e-05, 4.56605924e-08, -8.2285695e-12, -2.38615327e+04, 70.349032] - [20.3962602, 0.0262953224, -8.68154742e-06, 1.31569789e-09, -7.50471972e-14, -3.27297357e+04, -85.8528668] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.14452901, 0.0967607404, -7.57170659e-05, 3.11715453e-08, -5.26427091e-12, -2.64629131e+04, 33.1956357] - [28.2555332, 0.0293271863, -1.00814406e-05, 1.57044758e-09, -9.13273355e-14, -3.5503532e+04, -111.011545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68047404, 0.0963995693, -7.98384784e-05, 3.49248904e-08, -6.19589877e-12, -3.31008329e+04, 20.6727854] - [28.4533536, 0.0284966642, -9.64742519e-06, 1.4872567e-09, -8.5855889e-14, -4.12981901e+04, -115.038782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH3-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.09348568e+04, 23.6268635] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.94463689e+04, -112.368673] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH4-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.86711089e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.72689925e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.02941803, 0.0836775498, -5.90371169e-05, 2.10753439e-08, -3.02178203e-12, -4.36403804e+04, 30.8903064] - [25.6142213, 0.0267327809, -9.15387974e-06, 1.42259367e-09, -8.26043938e-14, -5.21667914e+04, -101.217573] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.10899742, 0.091285613, -7.01013113e-05, 2.73094444e-08, -4.27700575e-12, -4.93352491e+04, 33.5655105] - [27.5610713, 0.0247537679, -8.41219217e-06, 1.30166581e-09, -7.53848421e-14, -5.8533551e+04, -112.861123] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET4-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.2318989, 0.0778228067, -5.14278039e-05, 1.70144281e-08, -2.23416815e-12, -4.43166188e+04, 25.767623] - [24.7370726, 0.0275418831, -9.44410834e-06, 1.46881534e-09, -8.53254255e-14, -5.23310402e+04, -95.8604025] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.416353559, 0.0825551514, -6.04613341e-05, 2.32359835e-08, -3.68955967e-12, -1.89333947e+04, 35.350885] - [22.8453956, 0.0271744281, -9.34864157e-06, 1.45703499e-09, -8.47614779e-14, -2.69388112e+04, -89.2615203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-1.41568941, 0.0862839108, -6.41707688e-05, 2.48593998e-08, -3.97049195e-12, -1.8464482e+04, 40.557128] - [23.738613, 0.0265627484, -9.17489847e-06, 1.43416955e-09, -8.36139894e-14, -2.71400423e+04, -94.2594144] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D3-2OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-2.99006065, 0.0964736217, -7.89464181e-05, 3.31058962e-08, -5.59043136e-12, -1.9440171e+04, 44.8568472] - [25.3378148, 0.0247067817, -8.43088547e-06, 1.30770963e-09, -7.58477715e-14, -2.86586871e+04, -105.199849] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q12-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.06469721e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.93295072e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q13-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.0422644, 0.0960276422, -7.74862294e-05, 3.30264072e-08, -5.75337749e-12, -2.28961606e+04, 27.376076] - [28.4478009, 0.0286121327, -9.80560214e-06, 1.52426672e-09, -8.85092465e-14, -3.15406764e+04, -112.483522] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q14-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.0422644, 0.0960276422, -7.74862294e-05, 3.30264072e-08, -5.75337749e-12, -2.28961606e+04, 27.376076] - [28.4478009, 0.0286121327, -9.80560214e-06, 1.52426672e-09, -8.85092465e-14, -3.15406764e+04, -112.483522] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q15-6 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.69379431, 0.0986075182, -7.89176176e-05, 3.25438992e-08, -5.4212144e-12, -2.07394879e+04, 30.5317241] - [30.0435261, 0.0272327528, -9.32769974e-06, 1.44970989e-09, -8.41777874e-14, -3.00113354e+04, -119.798504] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q23-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.9910123, 0.0965465421, -8.11258404e-05, 3.58561028e-08, -6.4023247e-12, -2.52235373e+04, 20.9321941] - [28.8636631, 0.0277417122, -9.39097265e-06, 1.44763468e-09, -8.3565199e-14, -3.33808827e+04, -115.064846] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q24-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.69379431, 0.0986075182, -7.89176176e-05, 3.25438992e-08, -5.4212144e-12, -2.07394879e+04, 30.5317241] - [30.0435261, 0.0272327528, -9.32769974e-06, 1.44970989e-09, -8.41777874e-14, -3.00113354e+04, -119.798504] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q25-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [1.76055322, 0.102370911, -8.98098158e-05, 4.08427222e-08, -7.39807308e-12, -2.28438849e+04, 28.2009347] - [29.071989, 0.027060458, -9.04742886e-06, 1.38293716e-09, -7.93571313e-14, -3.1121546e+04, -114.298203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q34-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.3546703, 0.0896903387, -6.64400702e-05, 2.56305369e-08, -4.06236965e-12, -2.44483883e+04, 21.2331986] - [29.0368206, 0.028347204, -9.76814484e-06, 1.52418487e-09, -8.8742428e-14, -3.32455415e+04, -116.239242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O12-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-4.74461755, 0.108241134, -9.24238746e-05, 3.98384199e-08, -6.79543614e-12, -3.17393793e+04, 54.9570062] - [26.4688649, 0.0257067227, -8.64365205e-06, 1.32698519e-09, -7.64009301e-14, -4.14265385e+04, -108.944908] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O13-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-4.04771034, 0.0990114227, -7.74281881e-05, 3.09000651e-08, -4.93273017e-12, -3.37714035e+04, 51.2546258] - [24.2841128, 0.0280135287, -9.44301925e-06, 1.45196658e-09, -8.36812016e-14, -4.29757643e+04, -98.9378368] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O14-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-10.5773741, 0.12189945, -1.06015801e-04, 4.6761617e-08, -8.18163083e-12, -3.94283879e+04, 83.3194313] - [24.2885412, 0.0287145815, -9.74564157e-06, 1.5054496e-09, -8.70455666e-14, -5.02175601e+04, -99.5229027] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O15-6OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-10.4005807, 0.123775889, -1.10393849e-04, 4.97138605e-08, -8.82688333e-12, -4.15595338e+04, 80.9712733] - [24.6024945, 0.0280358375, -9.42249385e-06, 1.44589993e-09, -8.32145088e-14, -5.21423839e+04, -101.76322] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O23-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-2.3683234, 0.0974580017, -7.56113605e-05, 2.92504118e-08, -4.45746156e-12, -3.53685753e+04, 42.3992527] - [26.746271, 0.0256215292, -8.64959731e-06, 1.33175431e-09, -7.68390745e-14, -4.48759727e+04, -112.235905] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O24-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-8.26834089, 0.119012191, -1.0642731e-04, 4.8131694e-08, -8.58522316e-12, -3.19350376e+04, 71.101769] - [25.2227969, 0.0271196931, -9.11337641e-06, 1.39829544e-09, -8.04665316e-14, -4.20432522e+04, -103.656361] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O25-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-8.14640376, 0.121056088, -1.1090682e-04, 5.10842883e-08, -9.22221695e-12, -3.40563793e+04, 69.0156902] - [25.6130143, 0.0263655801, -8.763196e-06, 1.33451714e-09, -7.63918699e-14, -4.40083875e+04, -106.358551] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O34-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1437.0, 5000.0] data: - [-1.85378717, 0.0960969233, -7.3017121e-05, 2.7174673e-08, -3.9146836e-12, -3.54755301e+04, 39.5942211] - [27.5009199, 0.0247814716, -8.32166736e-06, 1.277043e-09, -7.35245468e-14, -4.51175672e+04, -116.619334] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C5H9O15-3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1654.0, 5000.0] data: - [-7.65918032, 0.0751555438, -5.35430991e-05, 1.87653227e-08, -2.55046729e-12, -4701.20353, 61.7593746] - [12.878503, 0.0245625233, -8.33592818e-06, 1.29394798e-09, -7.52420237e-14, -1.1090539e+04, -46.8798527] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: SC4H8CHO-2 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [3.81498506, 0.0445955336, -2.27390501e-05, 4.77576329e-09, -1.79866775e-13, -1.26864535e+04, 9.75123178] - [16.1231619, 0.0207894715, -7.09982327e-06, 1.10107861e-09, -6.38322303e-14, -1.74883191e+04, -58.1603096] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.41192107, 0.0680371734, -4.08536724e-05, 1.09967095e-08, -9.178141e-13, -2.57235923e+04, 22.3734605] - [22.8856959, 0.0247009771, -8.43009216e-06, 1.30720828e-09, -7.57877678e-14, -3.31740997e+04, -88.9936744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [4.10096125, 0.0587754442, -2.64776764e-05, 2.29570121e-09, 9.23350747e-13, -3.16433715e+04, 12.9325565] - [22.4599944, 0.0254253, -8.75952621e-06, 1.36686811e-09, -7.95933727e-14, -3.88982688e+04, -88.9252825] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET4-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1678.0, 5000.0] data: - [6.07415745, 0.0499570073, -1.60313636e-05, -1.95829206e-09, 1.37255917e-12, -2.67250333e+04, 6.19163725] - [18.4147452, 0.0308132368, -1.11494459e-05, 1.80334629e-09, -1.07789681e-13, -3.16866269e+04, -63.1815122] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-4 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.57243778, 0.0763601716, -5.46912375e-05, 2.11784879e-08, -3.44861598e-12, 1810.72558, 36.4851631] - [18.5509644, 0.0282447949, -9.61528253e-06, 1.48779519e-09, -8.61074791e-14, -5144.38216, -71.3251862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-5 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.54289314, 0.0632252867, -3.68920424e-05, 1.03013171e-08, -1.0554043e-12, 6888.9932, 33.8865431] - [16.1713523, 0.0263137943, -9.01583566e-06, 1.40128473e-09, -8.13595787e-14, 264.718932, -62.8769969] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH1-2J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.381611879, 0.0768847541, -5.52744108e-05, 2.15272968e-08, -3.52029893e-12, -1.78395109e+04, 31.5495047] - [20.4225562, 0.0285992638, -9.69805673e-06, 1.49661364e-09, -8.64553186e-14, -2.47203654e+04, -75.6732629] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH3-4J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [3.03395385, 0.0689126979, -4.39186105e-05, 1.50915652e-08, -2.26334414e-12, -2.04426869e+04, 15.8023932] - [21.7171805, 0.0284798352, -9.87444944e-06, 1.54686588e-09, -9.03023622e-14, -2.74432765e+04, -85.9986115] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH2-3O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.707399363, 0.0942733624, -7.79527834e-05, 3.42343974e-08, -6.10246643e-12, -4.12456768e+04, 28.9326033] - [25.438818, 0.028670156, -9.64939938e-06, 1.4815683e-09, -8.52829149e-14, -4.906991e+04, -101.141234] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-5O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.14866036, 0.0646085351, -3.78290598e-05, 1.03083463e-08, -9.81871461e-13, -3906.35224, 25.3719276] - [20.1173591, 0.0254421529, -8.79553041e-06, 1.37538574e-09, -8.01988148e-14, -1.10261876e+04, -78.3568817] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-1OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.825840304, 0.0914459665, -6.86305453e-05, 2.74250791e-08, -4.54481673e-12, -3.30223968e+04, 36.6392633] - [24.1795374, 0.030464684, -1.04281622e-05, 1.61971909e-09, -9.39970623e-14, -4.15081021e+04, -96.8411907] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-3OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.425540516, 0.0884022461, -6.6307056e-05, 2.67445276e-08, -4.49189002e-12, -3.74817351e+04, 26.7362302] - [24.0525486, 0.0304203835, -1.0378242e-05, 1.60824094e-09, -9.31770921e-14, -4.54841249e+04, -99.2920256] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-1O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.571667894, 0.075720318, -5.02310606e-05, 1.70867001e-08, -2.35556104e-12, -1.51077281e+04, 28.0548719] - [21.5315658, 0.028212963, -9.59612045e-06, 1.48415109e-09, -8.58751376e-14, -2.25184976e+04, -85.0040167] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.12518503, 0.0811384508, -5.79296968e-05, 2.19671866e-08, -3.47564103e-12, -9903.59522, 29.7118245] - [23.3656523, 0.0286676423, -9.82113697e-06, 1.52627786e-09, -8.86084041e-14, -1.76339699e+04, -89.6467332] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-6 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.432236344, 0.0878503366, -6.73356147e-05, 2.74470522e-08, -4.62159152e-12, -8305.92761, 37.0819664] - [23.6031683, 0.0284228813, -9.72737022e-06, 1.51068399e-09, -8.76621516e-14, -1.63765571e+04, -90.9248725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-5 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [1.20082575, 0.0810177289, -5.8499914e-05, 2.20941567e-08, -3.40203335e-12, -1.21304233e+04, 28.8074571] - [23.1112729, 0.0280060837, -9.40222371e-06, 1.44129132e-09, -8.28750566e-14, -1.94969153e+04, -88.1134894] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH3-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.35635748, 0.0833424942, -6.31977329e-05, 2.57636435e-08, -4.36591292e-12, -1.28996678e+04, 24.5931734] - [23.6424693, 0.0282818035, -9.65376046e-06, 1.49650637e-09, -8.67250395e-14, -2.04123801e+04, -94.1540112] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O1-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-7.9687566, 0.105698095, -9.39992968e-05, 4.2778313e-08, -7.70531392e-12, -2.12906552e+04, 64.1158063] - [20.8299895, 0.0260151963, -8.69346747e-06, 1.32848906e-09, -7.62228722e-14, -2.99439481e+04, -85.966784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O1-6 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-11.4274005, 0.107684676, -8.7476311e-05, 3.63834685e-08, -6.05800853e-12, -3.1465496e+04, 76.9535261] - [19.205435, 0.0290738606, -9.83877599e-06, 1.5167207e-09, -8.75677717e-14, -4.12614577e+04, -84.829947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O3-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-3.13118477, 0.0833583436, -6.16639677e-05, 2.34998348e-08, -3.60202603e-12, -2.32326447e+04, 41.3198573] - [19.986407, 0.0267788716, -8.96822735e-06, 1.3726259e-09, -7.88454641e-14, -3.08872212e+04, -81.7244886] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.86711089e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.72689925e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.86711089e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.72689925e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH3-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.68047404, 0.0963995693, -7.98384784e-05, 3.49248904e-08, -6.19589877e-12, -3.31008329e+04, 20.6727854] - [28.4533536, 0.0284966642, -9.64742519e-06, 1.4872567e-09, -8.5855889e-14, -4.12981901e+04, -115.038782] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH4-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.09348568e+04, 22.9373818] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.94463689e+04, -113.058154] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-5 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.39297001, 0.0858990019, -6.47044035e-05, 2.49838144e-08, -3.88434999e-12, -4.58279071e+04, 27.2382816] - [25.9979505, 0.0258449189, -8.72557574e-06, 1.34319934e-09, -7.74792585e-14, -5.40142577e+04, -103.82217] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.98204203, 0.0741805228, -4.88804382e-05, 1.65379646e-08, -2.2623889e-12, -4.8159373e+04, 22.294455] - [23.2384651, 0.0281720686, -9.51929113e-06, 1.46573282e-09, -8.45459452e-14, -5.52996306e+04, -86.915303] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET4-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [3.03151256, 0.074134844, -4.15943936e-05, 8.99151177e-09, -1.91225043e-13, -4.6486243e+04, 20.8036999] - [26.8627736, 0.0260449817, -9.00157328e-06, 1.40786874e-09, -8.21195703e-14, -5.53675568e+04, -109.618827] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.0746660873, 0.0841752605, -6.52427926e-05, 2.66312411e-08, -4.44637224e-12, -2.11390601e+04, 31.1168442] - [23.1381881, 0.0264375662, -8.98624421e-06, 1.38917806e-09, -8.03529549e-14, -2.87548651e+04, -91.3642552] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-5OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-3.17292989, 0.0945763913, -7.4895622e-05, 3.02904117e-08, -4.93725104e-12, -2.01924494e+04, 45.7040347] - [24.8512547, 0.0251474991, -8.58870786e-06, 1.33292873e-09, -7.73392769e-14, -2.94515179e+04, -103.270885] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q12-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [4.68828632, 0.0841334402, -5.99657113e-05, 2.22314084e-08, -3.37866661e-12, -2.35526937e+04, 16.8694368] - [28.2636521, 0.0285712336, -9.74939834e-06, 1.51123173e-09, -8.75816221e-14, -3.16788227e+04, -109.549477] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q13-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.3546703, 0.0896903387, -6.64400702e-05, 2.56305369e-08, -4.06236965e-12, -2.44483883e+04, 21.2331986] - [29.0368206, 0.028347204, -9.76814484e-06, 1.52418487e-09, -8.8742428e-14, -3.32455415e+04, -116.239242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q14-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.3546703, 0.0896903387, -6.64400702e-05, 2.56305369e-08, -4.06236965e-12, -2.44483883e+04, 21.2331986] - [29.0368206, 0.028347204, -9.76814484e-06, 1.52418487e-09, -8.8742428e-14, -3.32455415e+04, -116.239242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q15-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.61941986, 0.0936471667, -7.14788288e-05, 2.80541452e-08, -4.46098334e-12, -2.21859618e+04, 26.2074125] - [29.7280901, 0.0275258669, -9.4345493e-06, 1.46699908e-09, -8.52095976e-14, -3.12615578e+04, -118.291653] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q16-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.25890354, 0.0918814082, -6.74652701e-05, 2.55026104e-08, -3.93659605e-12, -2.00075056e+04, 29.7684593] - [29.1168261, 0.0284094251, -9.81958153e-06, 1.53542938e-09, -8.95302441e-14, -2.92526638e+04, -114.20119] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q23-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.29340705, 0.098778657, -8.38285765e-05, 3.73109073e-08, -6.69286784e-12, -2.50684526e+04, 24.2384919] - [28.8425669, 0.0277804841, -9.40909634e-06, 1.45096939e-09, -8.37801891e-14, -3.33972597e+04, -115.170794] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q24-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [4.68828632, 0.0841334402, -5.99657113e-05, 2.22314084e-08, -3.37866661e-12, -2.35526937e+04, 16.8694368] - [28.2636521, 0.0285712336, -9.74939834e-06, 1.51123173e-09, -8.75816221e-14, -3.16788227e+04, -109.549477] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q25-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [5.14873866, 0.0859883965, -6.524017e-05, 2.59741389e-08, -4.21714841e-12, -2.57559761e+04, 11.7872268] - [28.5802657, 0.0277550292, -9.34809679e-06, 1.43621811e-09, -8.27160962e-14, -3.34950181e+04, -112.730304] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O12-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.33133226, 0.104594956, -8.9201254e-05, 3.85912665e-08, -6.61639829e-12, -3.62270956e+04, 44.9603716] - [26.4058028, 0.0255973511, -8.5696875e-06, 1.3116472e-09, -7.53537147e-14, -4.54250525e+04, -111.068153] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O13-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-3.63134192, 0.0986693553, -7.38788568e-05, 2.71741271e-08, -3.88378661e-12, -3.59279808e+04, 47.7200095] - [26.4364809, 0.0264057769, -8.94282811e-06, 1.37999933e-09, -7.97517772e-14, -4.59186615e+04, -112.626871] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O14-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-10.1838276, 0.123668378, -1.10116531e-04, 4.94669856e-08, -8.76454943e-12, -4.16163391e+04, 79.5769106] - [24.978219, 0.027838837, -9.38120834e-06, 1.44220792e-09, -8.31101648e-14, -5.22847637e+04, -104.115269] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O15-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-10.0562196, 0.125668356, -1.14542415e-04, 5.24045313e-08, -9.40214183e-12, -4.37378632e+04, 77.4693666] - [25.3459628, 0.0271235608, -9.04838436e-06, 1.38152028e-09, -7.92299601e-14, -5.42447086e+04, -106.698314] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O16-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.5926198, 0.125173198, -1.10349165e-04, 4.90152423e-08, -8.59995303e-12, -4.37024075e+04, 76.7708337] - [25.4698062, 0.0280845533, -9.51849162e-06, 1.46909112e-09, -8.48957873e-14, -5.47653425e+04, -112.052576] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O23-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1421.0, 5000.0] data: - [-2.3683234, 0.0974580017, -7.56113605e-05, 2.92504118e-08, -4.45746156e-12, -3.53685753e+04, 42.3992527] - [26.746271, 0.0256215292, -8.64959731e-06, 1.33175431e-09, -7.68390745e-14, -4.48759727e+04, -112.235905] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O24-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-6.83826895, 0.115337419, -1.03286694e-04, 4.69768244e-08, -8.43096172e-12, -3.64259342e+04, 61.0208946] - [25.1155493, 0.0270233717, -9.03843199e-06, 1.38222836e-09, -7.93533849e-14, -4.60136946e+04, -105.500562] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O25-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-6.71375272, 0.117368002, -1.07719438e-04, 4.98861132e-08, -9.05622266e-12, -3.85477862e+04, 58.2379226] - [25.5261717, 0.0262460966, -8.67932063e-06, 1.31698419e-09, -7.51912557e-14, -4.79876967e+04, -109.005] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC5Y3-1J composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.51943573, 0.0461590469, -2.54550286e-05, 6.56306739e-09, -5.53024226e-13, -1.03963466e+04, 19.1325936] - [14.4195565, 0.0213745113, -7.1146888e-06, 1.08421089e-09, -6.20821656e-14, -1.48091567e+04, -45.8099462] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: AC5H9O-D composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.58473487, 0.0521376819, -2.99340556e-05, 7.61948758e-09, -5.66969702e-13, 1335.01958, 22.2413284] - [16.823088, 0.0206107677, -7.03818794e-06, 1.09161656e-09, -6.32927008e-14, -4316.79942, -60.9619458] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: SC4H8CHO-3 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1517.0, 5000.0] data: - [2.97084586, 0.0409072987, -1.35689475e-05, -2.09797192e-09, 1.49966939e-12, -8177.01585, 19.0042822] - [15.0672347, 0.0214197047, -7.2620107e-06, 1.1209396e-09, -6.47770977e-14, -1.3191287e+04, -48.9644579] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-5O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [2.33865904, 0.0710769161, -4.72532871e-05, 1.52720519e-08, -1.85879434e-12, -2.7816504e+04, 21.1768934] - [23.1320997, 0.023957399, -8.05884413e-06, 1.23756817e-09, -7.1267646e-14, -3.50440998e+04, -90.7786348] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [4.50189394, 0.0579939263, -2.99519446e-05, 6.01307546e-09, -6.10184525e-14, -3.02650042e+04, 13.1285412] - [20.5107645, 0.0261094947, -8.77868143e-06, 1.34710898e-09, -7.75170005e-14, -3.62982472e+04, -74.671325] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET4-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.73918546, 0.0686589684, -4.48648325e-05, 1.47084949e-08, -1.90415225e-12, -2.83667867e+04, 19.8015405] - [22.0687296, 0.0253046596, -8.61385806e-06, 1.33298744e-09, -7.7160084e-14, -3.52178498e+04, -84.5765124] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-4 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.59271036, 0.0693277449, -4.92183481e-05, 1.8665111e-08, -2.96734679e-12, 1.59659476e+04, 37.8815278] - [17.2207487, 0.02503345, -8.58057575e-06, 1.33389118e-09, -7.74538777e-14, 9401.88509, -63.1436249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-6 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.03967458, 0.06218349, -3.72281711e-05, 1.09893994e-08, -1.25493763e-12, 1.46631626e+04, 35.622112] - [16.1318845, 0.0257183352, -8.76614955e-06, 1.35776917e-09, -7.86442175e-14, 8310.48969, -57.9341281] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH2-1J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.0712121292, 0.0841181905, -6.84641432e-05, 3.00370094e-08, -5.39050546e-12, -1.88033028e+04, 30.4229984] - [21.5207796, 0.0273812036, -9.21458154e-06, 1.41453625e-09, -8.14081438e-14, -2.56457489e+04, -82.5141745] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH4-3J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.381611879, 0.0768847541, -5.52744108e-05, 2.15272968e-08, -3.52029893e-12, -1.78395109e+04, 30.860023] - [20.4225562, 0.0285992638, -9.69805673e-06, 1.49661364e-09, -8.64553186e-14, -2.47203654e+04, -76.3627445] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OH3-2O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.32752743, 0.0861661554, -6.37566314e-05, 2.4878854e-08, -4.00510558e-12, -4.05402173e+04, 22.7088927] - [26.1755584, 0.0285328264, -9.71230576e-06, 1.50305156e-09, -8.70114594e-14, -4.86437177e+04, -104.710323] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-4O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.549089621, 0.0691387773, -4.51069226e-05, 1.45931566e-08, -1.84792638e-12, -968.829533, 28.6607664] - [20.5688161, 0.024693412, -8.45680194e-06, 1.31416289e-09, -7.62970554e-14, -8115.13775, -79.6159147] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-6O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.04735431, 0.0618797498, -3.34063373e-05, 7.40444213e-09, -2.95684094e-13, -2248.51153, 26.7514864] - [19.0457382, 0.0258410744, -8.82094298e-06, 1.36773843e-09, -7.92857888e-14, -9050.91091, -71.9587034] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-1O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.0231211875, 0.0851695617, -6.29170121e-05, 2.48086173e-08, -4.07114345e-12, -1.63485719e+04, 33.2001946] - [23.1943292, 0.0291625406, -9.97515209e-06, 1.54857588e-09, -8.98361301e-14, -2.4269086e+04, -90.6789698] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-3O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.23962618, 0.0822883094, -6.08316925e-05, 2.42761793e-08, -4.05130561e-12, -2.08029061e+04, 23.4567728] - [23.0739723, 0.0291182535, -9.92648328e-06, 1.53742272e-09, -8.90403235e-14, -2.82493409e+04, -93.1722064] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6-2O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.297939912, 0.0792810367, -5.71641907e-05, 2.18107525e-08, -3.43610978e-12, -1.71601339e+04, 27.8702073] - [21.6430883, 0.027950414, -9.46755773e-06, 1.46005628e-09, -8.43070039e-14, -2.44264051e+04, -86.2437022] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.4187702, 0.0707951656, -4.05586206e-05, 1.08098334e-08, -9.90529877e-13, -1.09334609e+04, 25.3055528] - [22.5579274, 0.029370503, -1.00693056e-05, 1.56576873e-09, -9.09432886e-14, -1.85093449e+04, -84.8808344] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.57512107, 0.0881323928, -7.05270346e-05, 2.99799069e-08, -5.20494563e-12, -1.06436559e+04, 30.3573384] - [24.0496016, 0.0275870588, -9.33769446e-06, 1.4392733e-09, -8.30748676e-14, -1.82402613e+04, -93.7131066] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-6 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.0847974954, 0.0894437399, -7.21494341e-05, 3.08718924e-08, -5.38370837e-12, -1.05179322e+04, 32.7138898] - [23.8826112, 0.0276802325, -9.35921931e-06, 1.44153917e-09, -8.31628916e-14, -1.81753676e+04, -92.9200734] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH4-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.432236344, 0.0878503366, -6.73356147e-05, 2.74470522e-08, -4.62159152e-12, -8305.92761, 37.0819664] - [23.6031683, 0.0284228813, -9.72737022e-06, 1.51068399e-09, -8.76621516e-14, -1.63765571e+04, -90.9248725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O1-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-4.88329121, 0.0862637279, -6.29774186e-05, 2.35348837e-08, -3.52106173e-12, -2.37035846e+04, 49.9105272] - [19.2340791, 0.0278206067, -9.32344795e-06, 1.4277012e-09, -8.20390808e-14, -3.17366553e+04, -78.6438979] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O2-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-3.93908827, 0.0875947269, -6.61476948e-05, 2.55302342e-08, -3.95474691e-12, -2.5172478e+04, 44.580233] - [21.1037266, 0.0262653465, -8.88659835e-06, 1.36977373e-09, -7.90779249e-14, -3.34696255e+04, -88.713806] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.63512749, 0.0985137303, -8.09414289e-05, 3.49231295e-08, -6.10856806e-12, -2.86711089e+04, 28.9410866] - [28.4715662, 0.0286205492, -9.72153466e-06, 1.5021371e-09, -8.68578026e-14, -3.72689925e+04, -112.62741] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH1-6O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [1.14452901, 0.0967607404, -7.57170659e-05, 3.11715453e-08, -5.26427091e-12, -2.64629131e+04, 33.1956357] - [28.2555332, 0.0293271863, -1.00814406e-05, 1.57044758e-09, -9.13273355e-14, -3.5503532e+04, -111.011545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH2-5O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [1.93609553, 0.101003381, -8.69352539e-05, 3.89918425e-08, -6.99903691e-12, -3.08493153e+04, 25.5838623] - [28.8812043, 0.0277072264, -9.28325083e-06, 1.42102882e-09, -8.16256265e-14, -3.91256631e+04, -115.375721] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6OOH3-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.46839894, 0.0934818014, -7.32254455e-05, 3.04741768e-08, -5.22121009e-12, -3.09348568e+04, 22.9373818] - [28.0594544, 0.029353804, -1.00583209e-05, 1.56336696e-09, -9.07711669e-14, -3.94463689e+04, -113.058154] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-2.87164304, 0.106460741, -9.13798667e-05, 3.98102028e-08, -6.93458835e-12, -4.35966739e+04, 48.0920888] - [28.9339138, 0.0240718456, -8.27985925e-06, 1.29141413e-09, -7.51996169e-14, -5.37770155e+04, -119.764081] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-6 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.02941803, 0.0836775498, -5.90371169e-05, 2.10753439e-08, -3.02178203e-12, -4.36403804e+04, 30.8903064] - [25.6142213, 0.0267327809, -9.15387974e-06, 1.42259367e-09, -8.26043938e-14, -5.21667914e+04, -101.217573] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-5 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [3.98715533, 0.0733806979, -5.09360684e-05, 1.86894081e-08, -2.81537364e-12, -5.04324775e+04, 15.7472836] - [23.0823109, 0.0277462028, -9.24960609e-06, 1.41090179e-09, -8.08394398e-14, -5.6920253e+04, -86.3689993] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET4-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.617374761, 0.0950010289, -7.3104885e-05, 2.82918429e-08, -4.3977254e-12, -4.54997316e+04, 36.203024] - [28.7492714, 0.0246051566, -8.54323127e-06, 1.34050272e-09, -7.83719123e-14, -5.54395562e+04, -120.748689] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D1-6OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.416353559, 0.0825551514, -6.04613341e-05, 2.32359835e-08, -3.68955967e-12, -1.89333947e+04, 35.350885] - [22.8453956, 0.0271744281, -9.34864157e-06, 1.45703499e-09, -8.47614779e-14, -2.69388112e+04, -89.2615203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D2-6OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.286230032, 0.0773207841, -5.13168187e-05, 1.73559491e-08, -2.38113998e-12, -2.01731937e+04, 35.0380013] - [21.7428479, 0.0279612717, -9.58835303e-06, 1.49125928e-09, -8.66284862e-14, -2.80408724e+04, -84.028988] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q12-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.31093011, 0.100610044, -8.46773261e-05, 3.72158759e-08, -6.59316092e-12, -2.06469721e+04, 32.2223978] - [28.7907341, 0.0279213078, -9.47982659e-06, 1.46437657e-09, -8.46585027e-14, -2.93295072e+04, -112.326939] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q13-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [2.42491395, 0.0946094298, -7.371453e-05, 2.9979214e-08, -4.98635942e-12, -2.30000391e+04, 25.5872185] - [29.3810349, 0.0280377187, -9.65752632e-06, 1.50651041e-09, -8.76966356e-14, -3.20131947e+04, -117.926169] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q14-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [5.12741373, 0.0784075864, -5.12557127e-05, 1.74739354e-08, -2.48730327e-12, -2.5676259e+04, 13.9663181] - [26.8951862, 0.0301295134, -1.03729257e-05, 1.61738916e-09, -9.41160859e-14, -3.35783915e+04, -103.995199] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q15-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [4.68828632, 0.0841334402, -5.99657113e-05, 2.22314084e-08, -3.37866661e-12, -2.35526937e+04, 16.8694368] - [28.2636521, 0.0285712336, -9.74939834e-06, 1.51123173e-09, -8.75816221e-14, -3.16788227e+04, -109.549477] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q16-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [3.46789824, 0.0803901274, -4.62549757e-05, 1.12509849e-08, -6.86369629e-13, -2.09892914e+04, 25.0652629] - [28.7585645, 0.0290126726, -1.00969976e-05, 1.58620584e-09, -9.27972066e-14, -3.04753042e+04, -113.382523] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q23-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.81337166, 0.09223653, -7.45265127e-05, 3.18261613e-08, -5.53572962e-12, -2.66615758e+04, 17.0357869] - [28.6844331, 0.0279664258, -9.48461582e-06, 1.46393909e-09, -8.45830782e-14, -3.46916541e+04, -114.362724] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q24-5 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.45445917, 0.0964976772, -7.71486959e-05, 3.2259405e-08, -5.47606476e-12, -2.21143063e+04, 32.8107626] - [28.0647, 0.0285900605, -9.72175876e-06, 1.50329046e-09, -8.69702231e-14, -3.07509591e+04, -108.011714] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6Q25-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [1.76055322, 0.102370911, -8.98098158e-05, 4.08427222e-08, -7.39807308e-12, -2.28438849e+04, 27.5114531] - [29.071989, 0.027060458, -9.04742886e-06, 1.38293716e-09, -7.93571313e-14, -3.1121546e+04, -114.987685] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O12-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-4.74461755, 0.108241134, -9.24238746e-05, 3.98384199e-08, -6.79543614e-12, -3.17393793e+04, 54.9570062] - [26.4688649, 0.0257067227, -8.64365205e-06, 1.32698519e-09, -7.64009301e-14, -4.14265385e+04, -108.944908] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O13-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-4.04771034, 0.0990114227, -7.74281881e-05, 3.09000651e-08, -4.93273017e-12, -3.37714035e+04, 51.2546258] - [24.2841128, 0.0280135287, -9.44301925e-06, 1.45196658e-09, -8.36812016e-14, -4.29757643e+04, -98.9378368] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O14-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-8.99664048, 0.117786167, -1.02382608e-04, 4.53624174e-08, -7.9822885e-12, -4.39486041e+04, 72.4960981] - [24.1822086, 0.0286249817, -9.67432587e-06, 1.49005877e-09, -8.59754298e-14, -5.41769064e+04, -101.342568] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O15-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-8.87578513, 0.119845702, -1.06966997e-04, 4.84146437e-08, -8.64551627e-12, -4.60695762e+04, 70.4153534] - [24.5114432, 0.0279287725, -9.34445844e-06, 1.42941038e-09, -8.20790653e-14, -5.61119202e+04, -103.684285] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O16-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [-7.73663024, 0.111327538, -9.12290159e-05, 3.82321754e-08, -6.41677779e-12, -4.62663354e+04, 60.7273504] - [24.2061962, 0.0292983611, -9.96588277e-06, 1.54172526e-09, -8.92324694e-14, -5.64951132e+04, -107.98824] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O23-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-0.58348341, 0.0938782319, -7.30218779e-05, 2.85557675e-08, -4.42448842e-12, -3.7786287e+04, 32.05588] - [27.0554032, 0.025329362, -8.54066379e-06, 1.31377575e-09, -7.57488585e-14, -4.67962253e+04, -114.648911] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O24-5OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-6.46697897, 0.114174849, -9.94352591e-05, 4.33950643e-08, -7.44543192e-12, -3.43332115e+04, 60.8720162] - [26.488248, 0.0256655381, -8.53590969e-06, 1.30087301e-09, -7.45180217e-14, -4.43754365e+04, -111.608472] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6O25-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-8.14640376, 0.121056088, -1.1090682e-04, 5.10842883e-08, -9.22221695e-12, -3.40563793e+04, 68.3262086] - [25.6130143, 0.0263655801, -8.763196e-06, 1.33451714e-09, -7.63918699e-14, -4.40083875e+04, -107.048033] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: SC4H9CO composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.26391239, 0.0482108365, -2.59177903e-05, 5.89459018e-09, -2.98061487e-13, -1.27613784e+04, 19.7560888] - [15.9103481, 0.020895466, -7.12058057e-06, 1.10273127e-09, -6.38660845e-14, -1.79403219e+04, -55.1235141] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.40885455, 0.0745189502, -4.96951711e-05, 1.63529614e-08, -2.12582816e-12, -2.69429632e+04, 26.6046835] - [24.1006345, 0.0244830542, -8.53361302e-06, 1.34187134e-09, -7.85515717e-14, -3.51109265e+04, -96.3038996] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET1-6O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.41192107, 0.0680371734, -4.08536724e-05, 1.09967095e-08, -9.178141e-13, -2.57235923e+04, 22.3734605] - [22.8856959, 0.0247009771, -8.43009216e-06, 1.30720828e-09, -7.57877678e-14, -3.31740997e+04, -88.9936744] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET2-5O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [3.32601505, 0.0611076162, -3.30111868e-05, 7.46076408e-09, -3.35635003e-13, -3.2056696e+04, 18.0724217] - [20.5507123, 0.0262381301, -8.86019661e-06, 1.36379521e-09, -7.86518816e-14, -3.85101765e+04, -76.2280069] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6KET4-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1479.0, 5000.0] data: - [3.70417518, 0.0581789275, -1.86414586e-05, -5.1804796e-09, 2.89957058e-12, -2.77945113e+04, 15.2560975] - [25.0319097, 0.0241409414, -8.5214618e-06, 1.35152255e-09, -7.9597297e-14, -3.6620785e+04, -104.624306] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6 composition: {C: 6, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1511.0, 5000.0] data: - [2.06534814, 0.0515416843, 2.89414291e-06, -2.06539051e-08, 6.40406437e-12, -2.47062024e+04, 15.6392706] - [23.6259424, 0.0286932119, -1.02790569e-05, 1.64601439e-09, -9.75796967e-14, -3.48716535e+04, -109.8043] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.41 diameter: 5.515 polarizability: 11.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6D3 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-2.46632719, 0.0764683552, -5.41259324e-05, 1.94329228e-08, -2.78663493e-12, -8397.46978, 35.1836337] - [19.576796, 0.0246980317, -8.28466914e-06, 1.27009253e-09, -7.30622014e-14, -1.59276684e+04, -82.9409316] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OH3-4O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [0.995354866, 0.0840584882, -4.96279044e-05, 1.22505998e-08, -7.46253328e-13, -3.83037545e+04, 27.8278781] - [28.6007311, 0.0275718141, -9.63262472e-06, 1.51753807e-09, -8.896646e-14, -4.8575821e+04, -123.079974] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-3OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1370.0, 5000.0] data: - [0.976626256, 0.0807913089, -4.41305014e-05, 8.85117237e-09, -1.26393224e-14, -3.6710502e+04, 23.1519206] - [27.6627127, 0.0282384058, -9.83518644e-06, 1.54641319e-09, -9.05400828e-14, -4.68388797e+04, -123.447417] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-1O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1431.0, 5000.0] data: - [7.62037373, 0.0334748687, 3.11814848e-05, -3.95207252e-08, 1.08044156e-11, -1.7364467e+04, -5.88574998] - [26.6057708, 0.0262411009, -9.45327279e-06, 1.51941909e-09, -9.03084735e-14, -2.73833422e+04, -120.545426] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH1-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1556.0, 5000.0] data: - [2.59737189, 0.0646870561, -2.10889246e-05, -5.0453802e-09, 2.97361113e-12, -1.14969314e+04, 22.1852235] - [25.710632, 0.0278574688, -9.81452487e-06, 1.55457603e-09, -9.14716961e-14, -2.11150881e+04, -107.832085] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH4-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2037.0, 5000.0] data: - [0.398625838, 0.0785121642, -4.401467e-05, 1.02940169e-08, -6.43476589e-13, -9731.84104, 31.0083642] - [22.7169528, 0.0323505273, -1.19199899e-05, 1.951375e-09, -1.17619074e-13, -1.76268482e+04, -90.3539771] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O1-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1462.0, 5000.0] data: - [-7.98672168, 0.0888238026, -5.31459649e-05, 1.25984653e-08, -4.95282608e-13, -3.11872459e+04, 63.8005651] - [21.8222885, 0.0266095008, -9.05522648e-06, 1.4033403e-09, -8.13883323e-14, -4.19714556e+04, -98.4091972] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH1-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1367.0, 5000.0] data: - [2.64968627, 0.0836087927, -4.52352802e-05, 8.61422187e-09, 1.1969321e-13, -2.79736067e+04, 24.1389076] - [31.334446, 0.028104172, -9.97966212e-06, 1.58886108e-09, -9.38176746e-14, -3.90083908e+04, -133.873373] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH4-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [2.81480429, 0.0867636999, -5.22569741e-05, 1.32810504e-08, -8.90037778e-13, -3.01329226e+04, 20.3008612] - [31.7235846, 0.02715184, -9.51365945e-06, 1.50180732e-09, -8.81698049e-14, -4.08314021e+04, -137.548929] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET3-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.34634186, 0.075958428, -5.11793661e-05, 1.79004553e-08, -2.5585322e-12, -4.99234031e+04, 23.1116886] - [23.0130473, 0.028379005, -9.59383989e-06, 1.47767912e-09, -8.52534592e-14, -5.7153794e+04, -88.0992224] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6D3-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-1.10740054, 0.087306038, -6.65183481e-05, 2.61374988e-08, -4.16928407e-12, -1.85533237e+04, 35.1217796] - [24.0411048, 0.025966674, -8.89194619e-06, 1.38176704e-09, -8.02238547e-14, -2.69805881e+04, -98.94237] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q13-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1376.0, 5000.0] data: - [2.41390107, 0.0892191962, -5.63980404e-05, 1.57884892e-08, -1.41888469e-12, -2.20987043e+04, 25.7149331] - [32.0815242, 0.0264900921, -9.29970333e-06, 1.46986315e-09, -8.63674279e-14, -3.29199912e+04, -135.722788] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q34-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1376.0, 5000.0] data: - [2.41390107, 0.0892191962, -5.63980404e-05, 1.57884892e-08, -1.41888469e-12, -2.20987043e+04, 25.0254515] - [32.0815242, 0.0264900921, -9.29970333e-06, 1.46986315e-09, -8.63674279e-14, -3.29199912e+04, -136.41227] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET3-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [3.51283108, 0.0612042258, -3.41812659e-05, 8.41413471e-09, -5.56677376e-13, -3.19722481e+04, 15.6090431] - [20.4532318, 0.0260140124, -8.71665565e-06, 1.3346167e-09, -7.66826241e-14, -3.82111793e+04, -76.7856901] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O11A-1BOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-4.83855276, 0.0958882441, -6.26015772e-05, 1.8072236e-08, -1.65344473e-12, -3.16519503e+04, 55.1682446] - [26.7175017, 0.0270721666, -9.37300164e-06, 1.46802923e-09, -8.57235351e-14, -4.28167231e+04, -115.570823] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O13-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1434.0, 5000.0] data: - [-4.84180844, 0.0986763959, -6.86883633e-05, 2.22183262e-08, -2.57930035e-12, -3.33544505e+04, 52.9455476] - [26.911176, 0.0264563597, -9.06285801e-06, 1.40959847e-09, -8.19205901e-14, -4.42721447e+04, -117.770738] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: TC4H9CHO composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [0.950855658, 0.0543967026, -3.07475965e-05, 8.04280273e-09, -7.0177171e-13, -3.30692262e+04, 21.5633585] - [16.0608148, 0.0233025153, -7.94739312e-06, 1.2313816e-09, -7.13390449e-14, -3.87418923e+04, -61.0842527] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-1 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1466.0, 5000.0] data: - [4.41968769, 0.0390549542, 1.73643832e-05, -2.87590703e-08, 8.11535228e-12, -280.331304, 8.13614116] - [22.847119, 0.0267549166, -9.59858665e-06, 1.53853098e-09, -9.12690127e-14, -9631.86073, -101.542403] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6D3-1 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-2.07184658, 0.0729092069, -5.29942214e-05, 1.96552393e-08, -2.92726725e-12, 1.63181928e+04, 36.7132072] - [18.9073863, 0.022839593, -7.66824433e-06, 1.17627541e-09, -6.76916972e-14, 9228.6282, -75.4313708] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OH4-3O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [1.39301468, 0.0833633406, -4.88992359e-05, 1.16850071e-08, -5.83495186e-13, -3.83917839e+04, 25.5605417] - [28.9853836, 0.0269420382, -9.352665e-06, 1.46763857e-09, -8.5820287e-14, -4.86228785e+04, -125.22327] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-3O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1369.0, 5000.0] data: - [1.86343008, 0.074409175, -3.83680872e-05, 6.33232084e-09, 4.12626048e-13, -2.00438624e+04, 19.5258254] - [26.5616375, 0.0272041457, -9.50972591e-06, 1.49865725e-09, -8.78759936e-14, -2.95758052e+04, -116.686043] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-3O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1507.0, 5000.0] data: - [4.07334658, 0.0521102264, -1.02498319e-06, -1.77736826e-08, 5.75636138e-12, -1.89194384e+04, 7.96865355] - [25.7489293, 0.0268314697, -9.62339353e-06, 1.54222987e-09, -9.14771721e-14, -2.88862881e+04, -117.287539] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH1-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2037.0, 5000.0] data: - [0.398625838, 0.0785121642, -4.401467e-05, 1.02940169e-08, -6.43476589e-13, -9731.84104, 31.0083642] - [22.7169528, 0.0323505273, -1.19199899e-05, 1.951375e-09, -1.17619074e-13, -1.76268482e+04, -90.3539771] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH4-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1685.0, 5000.0] data: - [1.7497051, 0.0729674389, -3.67302262e-05, 6.36340597e-09, 1.09699138e-13, -1.13039975e+04, 23.4501377] - [22.4734048, 0.0325962048, -1.20144041e-05, 1.96720688e-09, -1.18587575e-13, -1.88463682e+04, -90.1077054] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O3-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1525.0, 5000.0] data: - [-4.05968827, 0.0835200049, -5.35843032e-05, 1.51956588e-08, -1.32736948e-12, -2.31951884e+04, 43.2520242] - [22.62662, 0.0252056481, -8.58180805e-06, 1.32923322e-09, -7.70240905e-14, -3.25980892e+04, -101.049851] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH3-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [2.81480429, 0.0867636999, -5.22569741e-05, 1.32810504e-08, -8.90037778e-13, -3.01329226e+04, 21.3979926] - [31.7235846, 0.02715184, -9.51365945e-06, 1.50180732e-09, -8.81698049e-14, -4.08314021e+04, -136.451798] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET1-1A composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.68017501, 0.0792932073, -5.33743964e-05, 1.82083919e-08, -2.50094002e-12, -4.56921955e+04, 26.8682958] - [24.4786226, 0.0277826139, -9.53147757e-06, 1.48287519e-09, -8.61602684e-14, -5.37655687e+04, -96.1609603] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET3-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.32839856, 0.0956528383, -7.64366098e-05, 3.10897904e-08, -5.07124943e-12, -4.77182539e+04, 39.188033] - [27.0989527, 0.0246494248, -8.2752338e-06, 1.27043746e-09, -7.31878218e-14, -5.7015806e+04, -111.66492] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q11A-1B composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1369.0, 5000.0] data: - [2.24446125, 0.086073321, -4.93420319e-05, 1.10530343e-08, -3.8451076e-13, -1.99386804e+04, 27.78733] - [31.7406419, 0.0273481649, -9.72218832e-06, 1.5490391e-09, -9.15145828e-14, -3.11094451e+04, -134.090557] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q13-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [2.99394174, 0.0875878902, -5.437369e-05, 1.46763086e-08, -1.19529242e-12, -2.22400932e+04, 22.2371154] - [32.2233619, 0.0264259279, -9.28954594e-06, 1.46948737e-09, -8.63933288e-14, -3.29686324e+04, -137.048428] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET1-1AO composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.67336474, 0.0652544858, -3.73764713e-05, 9.29689689e-09, -6.16819357e-13, -2.7713416e+04, 20.1793291] - [21.9209257, 0.0254010352, -8.64438521e-06, 1.33776275e-09, -7.74477016e-14, -3.48201228e+04, -84.8550529] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET3-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2002.0, 5000.0] data: - [5.98364892, 0.051913341, -2.20377406e-05, 2.37706766e-09, 4.2388772e-13, -3.14758374e+04, 2.68572692] - [18.069109, 0.0298011726, -1.04940027e-05, 1.66757513e-09, -9.84821637e-14, -3.60245865e+04, -64.0563565] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O11A-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1486.0, 5000.0] data: - [-4.33422446, 0.0976196235, -6.75777024e-05, 2.15419971e-08, -2.41691773e-12, -3.38649535e+04, 50.8332085] - [27.211073, 0.0260185078, -8.8741383e-06, 1.3764308e-09, -7.9845746e-14, -4.47005422e+04, -118.775938] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O14-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-6.47416441, 0.0989827441, -6.4395265e-05, 1.84172472e-08, -1.63786722e-12, -4.13671991e+04, 62.619679] - [26.1447928, 0.0279459918, -9.66707412e-06, 1.51323658e-09, -8.83298951e-14, -5.29079436e+04, -113.8883] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: TC4H9CO composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.66660364, 0.0498317513, -2.80100656e-05, 7.14775216e-09, -5.73473913e-13, -1.45314967e+04, 19.2959989] - [15.6659551, 0.0211331387, -7.20878019e-06, 1.1171111e-09, -6.47270809e-14, -1.97876007e+04, -57.2982679] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-3 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1464.0, 5000.0] data: - [4.30114928, 0.035997254, 2.28207868e-05, -3.21597112e-08, 8.84363578e-12, -1700.98976, 8.89023996] - [21.9087827, 0.0275757471, -9.88715553e-06, 1.58415056e-09, -9.39489475e-14, -1.09745368e+04, -97.0995192] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OH3-4J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1673.0, 5000.0] data: - [2.7205038, 0.0635007683, -2.43348761e-05, -5.48905734e-10, 1.46492041e-12, -2.0428706e+04, 15.4375899] - [21.5732331, 0.0317437687, -1.18456028e-05, 1.9550836e-09, -1.18497197e-13, -2.7774173e+04, -89.6505218] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-1OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2034.0, 5000.0] data: - [-0.147156698, 0.0827670694, -4.61796923e-05, 1.07370644e-08, -6.58424115e-13, -3.44254294e+04, 31.2708959] - [23.230122, 0.034445605, -1.26446583e-05, 2.06515315e-09, -1.24282641e-13, -4.269548e+04, -95.8565275] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-4OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2034.0, 5000.0] data: - [-0.147156698, 0.0827670694, -4.61796923e-05, 1.07370644e-08, -6.58424115e-13, -3.44254294e+04, 30.1737646] - [23.230122, 0.034445605, -1.26446583e-05, 2.06515315e-09, -1.24282641e-13, -4.269548e+04, -96.9536588] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-4O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1431.0, 5000.0] data: - [7.62037373, 0.0334748687, 3.11814848e-05, -3.95207252e-08, 1.08044156e-11, -1.7364467e+04, -6.98288134] - [26.6057708, 0.0262411009, -9.45327279e-06, 1.51941909e-09, -9.03084735e-14, -2.73833422e+04, -121.642558] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH3-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1369.0, 5000.0] data: - [1.32886935, 0.0773681237, -4.30652898e-05, 9.00092135e-09, -1.15555587e-13, -1.19875763e+04, 24.8800986] - [27.1169597, 0.0261568954, -9.11829971e-06, 1.43466449e-09, -8.40404963e-14, -2.1721553e+04, -116.616839] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O1-1A composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-5.69683991, 0.0832543981, -4.83136157e-05, 1.08022275e-08, -2.61768076e-13, -2.1581162e+04, 53.926008] - [21.6797421, 0.0268663676, -9.24848538e-06, 1.44294288e-09, -8.40317327e-14, -3.1582237e+04, -95.3468609] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH1-1AO2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1367.0, 5000.0] data: - [2.64968627, 0.0836087927, -4.52352802e-05, 8.61422187e-09, 1.1969321e-13, -2.79736067e+04, 24.8283893] - [31.334446, 0.028104172, -9.97966212e-06, 1.58886108e-09, -9.38176746e-14, -3.90083908e+04, -133.183891] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH3-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [2.81480429, 0.0867636999, -5.22569741e-05, 1.32810504e-08, -8.90037778e-13, -3.01329226e+04, 20.3008612] - [31.7235846, 0.02715184, -9.51365945e-06, 1.50180732e-09, -8.81698049e-14, -4.08314021e+04, -137.548929] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET1-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.97765978, 0.0818057375, -5.95026667e-05, 2.24164458e-08, -3.43103055e-12, -4.78694492e+04, 22.8394374] - [24.8143701, 0.0269568714, -9.12786572e-06, 1.40756488e-09, -8.12789012e-14, -5.55913382e+04, -99.1747638] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET4-1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1668.0, 5000.0] data: - [1.55433627, 0.0762058028, -3.95231049e-05, 7.01354124e-09, 1.16834228e-13, -4.54327288e+04, 26.1418963] - [24.4566927, 0.0311402131, -1.15691568e-05, 1.90425227e-09, -1.15209476e-13, -5.3698332e+04, -99.1443785] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q11A-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1676.0, 5000.0] data: - [2.50490359, 0.0827894046, -4.56252341e-05, 9.92793788e-09, -4.16548123e-13, -2.14510459e+04, 27.6004128] - [26.6829871, 0.0333420986, -1.22942916e-05, 2.01377455e-09, -1.21432018e-13, -3.00001534e+04, -104.003493] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q14-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1369.0, 5000.0] data: - [2.24446125, 0.086073321, -4.93420319e-05, 1.10530343e-08, -3.8451076e-13, -1.99386804e+04, 28.4768116] - [31.7406419, 0.0273481649, -9.72218832e-06, 1.5490391e-09, -9.15145828e-14, -3.11094451e+04, -133.401075] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET1-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.64095931, 0.0681342967, -4.36093882e-05, 1.35548171e-08, -1.5718611e-12, -2.98128323e+04, 18.1059848] - [22.0765561, 0.0248473152, -8.36149166e-06, 1.28413595e-09, -7.39450148e-14, -3.66679892e+04, -86.8460936] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET4-1O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1445.0, 5000.0] data: - [3.97586272, 0.0546130625, -9.83138817e-06, -1.2027248e-08, 4.5947322e-12, -2.76462464e+04, 13.0427932] - [26.1281265, 0.0231817501, -8.19524524e-06, 1.30192751e-09, -7.67890336e-14, -3.71293031e+04, -112.737784] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O11A-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-4.83855276, 0.0958882441, -6.26015772e-05, 1.8072236e-08, -1.65344473e-12, -3.16519503e+04, 55.1682446] - [26.7175017, 0.0270721666, -9.37300164e-06, 1.46802923e-09, -8.57235351e-14, -4.28167231e+04, -115.570823] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O14-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1494.0, 5000.0] data: - [-6.38145804, 0.102123759, -7.12140468e-05, 2.29416096e-08, -2.62176594e-12, -4.35058313e+04, 58.9036713] - [26.6009827, 0.0269370866, -9.18635306e-06, 1.42473855e-09, -8.26430962e-14, -5.4799646e+04, -118.312432] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC5Y3-2J composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1453.0, 5000.0] data: - [3.5442249, 0.0387182432, -1.21956765e-05, -2.47717822e-09, 1.54844406e-12, -1.58312784e+04, 14.8677635] - [14.8298031, 0.0206197746, -6.7836513e-06, 1.02662571e-09, -5.85338158e-14, -2.0481183e+04, -48.514851] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-4 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1466.0, 5000.0] data: - [4.41968769, 0.0390549542, 1.73643832e-05, -2.87590703e-08, 8.11535228e-12, -280.331304, 7.0390098] - [22.847119, 0.0267549166, -9.59858665e-06, 1.53853098e-09, -9.12690127e-14, -9631.86073, -102.639534] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OH4-3J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1515.0, 5000.0] data: - [4.17270541, 0.049754731, 1.47411141e-06, -1.88392939e-08, 5.91571305e-12, -1.9609258e+04, 11.5257597] - [24.8741127, 0.0271276261, -9.72004955e-06, 1.55669616e-09, -9.22928431e-14, -2.93014224e+04, -108.675687] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-1O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2026.0, 5000.0] data: - [0.744796304, 0.0764101575, -4.06077594e-05, 8.38624715e-09, -2.77437339e-13, -1.77600743e+04, 27.6150121] - [22.2643587, 0.0331601532, -1.22005892e-05, 1.99539677e-09, -1.20192712e-13, -2.54951101e+04, -89.854375] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6-4O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2026.0, 5000.0] data: - [0.744796304, 0.0764101575, -4.06077594e-05, 8.38624715e-09, -2.77437339e-13, -1.77600743e+04, 26.5178808] - [22.2643587, 0.0331601532, -1.22005892e-05, 1.99539677e-09, -1.20192712e-13, -2.54951101e+04, -90.9515064] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH1-1A composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 2037.0, 5000.0] data: - [0.398625838, 0.0785121642, -4.401467e-05, 1.02940169e-08, -6.43476589e-13, -9731.84104, 31.6978458] - [22.7169528, 0.0323505273, -1.19199899e-05, 1.951375e-09, -1.17619074e-13, -1.76268482e+04, -89.6644955] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH3-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1368.0, 5000.0] data: - [1.89680778, 0.0757938668, -4.11341424e-05, 7.9513009e-09, 9.3562065e-14, -1.2127186e+04, 21.0501941] - [27.2478036, 0.0261086319, -9.11470227e-06, 1.43539627e-09, -8.41334141e-14, -2.17653713e+04, -118.287528] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O1-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1544.0, 5000.0] data: - [-5.90262714, 0.0867356965, -5.53020854e-05, 1.54628296e-08, -1.29513386e-12, -2.36497023e+04, 52.691369] - [21.8633646, 0.0262631967, -8.94379129e-06, 1.3854899e-09, -8.02912677e-14, -3.34486869e+04, -97.5123524] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH1-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [2.81480429, 0.0867636999, -5.22569741e-05, 1.32810504e-08, -8.90037778e-13, -3.01329226e+04, 21.3979926] - [31.7235846, 0.02715184, -9.51365945e-06, 1.50180732e-09, -8.81698049e-14, -4.08314021e+04, -136.451798] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6OOH4-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1367.0, 5000.0] data: - [2.64968627, 0.0836087927, -4.52352802e-05, 8.61422187e-09, 1.1969321e-13, -2.79736067e+04, 24.1389076] - [31.334446, 0.028104172, -9.97966212e-06, 1.58886108e-09, -9.38176746e-14, -3.90083908e+04, -133.873373] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET1-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.68017501, 0.0792932073, -5.33743964e-05, 1.82083919e-08, -2.50094002e-12, -4.56921955e+04, 26.1788141] - [24.4786226, 0.0277826139, -9.53147757e-06, 1.48287519e-09, -8.61602684e-14, -5.37655687e+04, -96.8504419] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET4-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1365.0, 5000.0] data: - [-2.60517216, 0.0970971096, -6.42724937e-05, 1.84607433e-08, -1.68822755e-12, -4.52815583e+04, 44.0108935] - [32.1626008, 0.0230632046, -8.32077554e-06, 1.3387428e-09, -7.96265765e-14, -5.78670321e+04, -144.924194] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q11A-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1369.0, 5000.0] data: - [2.24446125, 0.086073321, -4.93420319e-05, 1.10530343e-08, -3.8451076e-13, -1.99386804e+04, 27.78733] - [31.7406419, 0.0273481649, -9.72218832e-06, 1.5490391e-09, -9.15145828e-14, -3.11094451e+04, -134.090557] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6Q14-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 2040.0, 5000.0] data: - [2.9155218, 0.0841532641, -4.86000214e-05, 1.19302399e-08, -8.59952538e-13, -2.14203135e+04, 24.3707544] - [27.3558478, 0.032973774, -1.22150981e-05, 2.00665861e-09, -1.21238719e-13, -3.00029781e+04, -108.301158] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET1-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.67336474, 0.0652544858, -3.73764713e-05, 9.29689689e-09, -6.16819357e-13, -2.7713416e+04, 19.4898474] - [21.9209257, 0.0254010352, -8.64438521e-06, 1.33776275e-09, -7.74477016e-14, -3.48201228e+04, -85.5445346] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6KET4-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1533.0, 5000.0] data: - [2.95041316, 0.0614254495, -2.00015849e-05, -5.57879859e-09, 3.11975643e-12, -2.88639318e+04, 16.2608103] - [26.9904722, 0.0230876627, -8.2994309e-06, 1.33207932e-09, -7.90964399e-14, -3.8847151e+04, -118.933803] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O13-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1434.0, 5000.0] data: - [-4.84180844, 0.0986763959, -6.86883633e-05, 2.22183262e-08, -2.57930035e-12, -3.33544505e+04, 53.6350292] - [26.911176, 0.0264563597, -9.06285801e-06, 1.40959847e-09, -8.19205901e-14, -4.42721447e+04, -117.081256] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NEC6O34-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-3.13789286, 0.0959411687, -6.76070723e-05, 2.23170945e-08, -2.68797361e-12, -3.32775227e+04, 45.2773904] - [27.6586417, 0.0254137473, -8.70627052e-06, 1.35420227e-09, -7.87040388e-14, -4.38243618e+04, -120.136042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6 composition: {C: 6, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-3.09470611, 0.0863671987, -6.66389934e-05, 2.79654463e-08, -4.87645452e-12, -2.3829697e+04, 38.9396294] - [19.1696625, 0.0300070573, -1.01655166e-05, 1.56767135e-09, -9.05149514e-14, -3.1216846e+04, -79.2395842] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 397.41 diameter: 5.515 polarizability: 11.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-1 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-2.72480516, 0.0828603257, -6.546179e-05, 2.80597128e-08, -4.96971077e-12, 890.799302, 40.8745096] - [18.5951834, 0.0279711915, -9.46844862e-06, 1.45939264e-09, -8.42311826e-14, -6089.18547, -71.9626133] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-1A composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-2.20376461, 0.0724524365, -5.18767839e-05, 1.93055826e-08, -2.94210456e-12, 7853.302, 36.8750448] - [18.2273817, 0.0242130158, -8.21782313e-06, 1.26947616e-09, -7.3403867e-14, 827.089027, -72.6415011] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OH2-3J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [1.47061408, 0.0737530855, -5.11521421e-05, 1.9260263e-08, -3.08332454e-12, -2.23852831e+04, 22.5110377] - [20.9810524, 0.028279569, -9.62454354e-06, 1.48916744e-09, -8.61909796e-14, -2.92763058e+04, -82.4849904] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-1OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-1.96947674, 0.0979882228, -7.95407469e-05, 3.44267809e-08, -6.09767876e-12, -3.39457868e+04, 40.287068] - [24.2100993, 0.0302129766, -1.02908642e-05, 1.59298869e-09, -9.22248567e-14, -4.24441926e+04, -98.0789407] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-1O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-0.783128532, 0.0831161127, -6.23907824e-05, 2.4980384e-08, -4.1367073e-12, -1.59967134e+04, 32.6994064] - [21.5098925, 0.0282111114, -9.58921699e-06, 1.4822801e-09, -8.57296705e-14, -2.34857205e+04, -86.0724688] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.33230586, 0.0771744849, -5.15061092e-05, 1.80318247e-08, -2.62901197e-12, -1.18667202e+04, 29.3655557] - [22.4451678, 0.0293608984, -1.00409238e-05, 1.55858821e-09, -9.04095127e-14, -1.94039964e+04, -84.6482448] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH2-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.444932576, 0.0918702357, -7.66818948e-05, 3.42474951e-08, -6.23042273e-12, -1.36701046e+04, 32.0717058] - [23.5140879, 0.0281474449, -9.55313348e-06, 1.47511094e-09, -8.52479603e-14, -2.13002859e+04, -93.9931873] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O1-4 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-10.3527502, 0.107251213, -9.26663845e-05, 4.10409362e-08, -7.19213411e-12, -3.06423857e+04, 75.8823646] - [18.5528265, 0.0279269364, -9.1670849e-06, 1.38359347e-09, -7.86858334e-14, -3.93113282e+04, -74.8502168] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.06447201, 0.101154689, -8.56670029e-05, 3.83682469e-08, -6.96427317e-12, -3.18190385e+04, 28.4811566] - [28.1710896, 0.0290629339, -9.91418212e-06, 1.53627135e-09, -8.90063848e-14, -4.04289017e+04, -114.108682] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH2-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.06447201, 0.101154689, -8.56670029e-05, 3.83682469e-08, -6.96427317e-12, -3.18190385e+04, 28.4811566] - [28.1710896, 0.0290629339, -9.91418212e-06, 1.53627135e-09, -8.90063848e-14, -4.04289017e+04, -114.108682] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-4 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.11064577, 0.0842853027, -6.23669784e-05, 2.41729407e-08, -3.85012551e-12, -4.44379273e+04, 29.9961532] - [24.6714355, 0.0274883862, -9.4000101e-06, 1.45914377e-09, -8.4645768e-14, -5.24451758e+04, -95.9163283] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-3OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-1.84081042, 0.0973558662, -8.3679778e-05, 3.68402798e-08, -6.48537912e-12, -2.3385561e+04, 38.7635007] - [26.3390202, 0.0232562413, -7.81027376e-06, 1.19924523e-09, -6.90910944e-14, -3.2287035e+04, -109.552793] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q12-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.24943906, 0.10193365, -8.76541117e-05, 3.96351417e-08, -7.2323509e-12, -2.39268459e+04, 29.2958497] - [28.7261564, 0.0282427926, -9.64805685e-06, 1.49647712e-09, -8.67598938e-14, -3.2584515e+04, -115.008935] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q13-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [4.20188765, 0.0867994696, -6.62453743e-05, 2.72724267e-08, -4.67358379e-12, -2.6716075e+04, 15.9778134] - [27.3634337, 0.0293924511, -1.00425028e-05, 1.55779191e-09, -9.03186353e-14, -3.45239102e+04, -107.40014] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q23-1 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.29205426, 0.0997975253, -8.66510784e-05, 3.97567335e-08, -7.35397161e-12, -2.83541172e+04, 20.3585949] - [28.6287391, 0.0281666722, -9.58589513e-06, 1.48297354e-09, -8.58178873e-14, -3.65760502e+04, -117.64363] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-4O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.25714335, 0.0696759603, -4.55531647e-05, 1.47511057e-08, -1.85100256e-12, -2.68883654e+04, 22.5718487] - [22.1353419, 0.0250701368, -8.49634782e-06, 1.31104675e-09, -7.57436193e-14, -3.39004964e+04, -84.7096595] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O12-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-3.41494715, 0.101282434, -8.17192298e-05, 3.33778431e-08, -5.42904717e-12, -3.42089302e+04, 47.066617] - [26.1608252, 0.0262636048, -8.8991628e-06, 1.37332927e-09, -7.93564674e-14, -4.37199478e+04, -109.38873] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O13-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-4.28220478, 0.102975726, -8.42247995e-05, 3.53509837e-08, -5.94723686e-12, -3.90851439e+04, 47.4309163] - [24.944706, 0.0276781045, -9.37485734e-06, 1.44609544e-09, -8.35266687e-14, -4.84189668e+04, -106.85161] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O23-1OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.557243092, 0.0904956476, -6.88868832e-05, 2.70655035e-08, -4.30908316e-12, -3.7954206e+04, 31.913644] - [25.2204846, 0.0272956831, -9.30226485e-06, 1.44079899e-09, -8.34579995e-14, -4.6542448e+04, -105.359287] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-3O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.05776867, 0.0665207594, -4.30904053e-05, 1.36377395e-08, -1.64620903e-12, -5716.89335, 18.282771] - [21.5701148, 0.0232922064, -7.86120479e-06, 1.21023872e-09, -6.98250785e-14, -1.26534516e+04, -87.2206971] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: DC5H10O composition: {C: 5, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [0.560209195, 0.059502124, -4.09402956e-05, 1.60160065e-08, -2.91092227e-12, -3.096534e+04, 25.4825881] - [17.0194059, 0.0223541546, -7.59760895e-06, 1.17496754e-09, -6.79975164e-14, -3.69052947e+04, -63.5759895] note: '\COMMENT: 12 THERM' transport: model: gas geometry: nonlinear well-depth: 397.309 diameter: 5.514 polarizability: 10.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D13-1AR composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [100.0, 971.93, 5000.0] data: - [1.00436715, 0.0543261196, -1.4773751e-05, -2.24202292e-08, 1.33606233e-11, 2.05932534e+04, 19.5357941] - [15.1441149, 0.0230415153, -8.0187182e-06, 1.430479e-09, -1.00899234e-13, 1.65737533e+04, -54.8158948] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-2 composition: {C: 6, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.191030803, 0.0656467017, -3.87840533e-05, 1.1699098e-08, -1.43876298e-12, -1748.64252, 28.0886511] - [17.3989422, 0.029155699, -9.91490973e-06, 1.53307274e-09, -8.86843024e-14, -8172.95859, -65.771837] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.053 diameter: 5.496 polarizability: 11.59 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-3 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-0.573888631, 0.0649058899, -4.1240889e-05, 1.30044806e-08, -1.59933047e-12, 5214.9891, 30.078241] - [17.988415, 0.0241485632, -8.14260718e-06, 1.25268725e-09, -7.22363304e-14, -1460.1823, -70.4850431] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OH1-2O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-0.37474118, 0.0978673111, -8.25919923e-05, 3.70174635e-08, -6.72293297e-12, -4.00756827e+04, 33.8169526] - [25.3178196, 0.0290172643, -9.82186623e-06, 1.51387928e-09, -8.73792601e-14, -4.81725091e+04, -101.129302] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-1O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-1.17923305, 0.0919620997, -7.41820367e-05, 3.2029488e-08, -5.67309644e-12, -1.72628546e+04, 37.1218597] - [23.2316136, 0.0289175635, -9.84290727e-06, 1.52291711e-09, -8.81377166e-14, -2.52121918e+04, -91.9663152] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-2O composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [1.98983212, 0.0712939268, -4.45459222e-05, 1.41395681e-08, -1.82386381e-12, -1.9706602e+04, 17.4633508] - [21.8336569, 0.0283633649, -9.73725588e-06, 1.51541565e-09, -8.80673164e-14, -2.69972341e+04, -90.4197269] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-4 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-1.60168365, 0.0945002331, -7.83999088e-05, 3.45469151e-08, -6.19712298e-12, -9225.22827, 41.5402463] - [23.6347087, 0.0281787222, -9.59450915e-06, 1.48483545e-09, -8.59489007e-14, -1.73157536e+04, -91.4854875] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O1-1A composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1427.0, 5000.0] data: - [-8.47679788, 0.103300493, -8.97362442e-05, 4.00365429e-08, -7.06790248e-12, -2.09695416e+04, 65.8929221] - [19.1287155, 0.0270432294, -8.86784821e-06, 1.33738459e-09, -7.60128672e-14, -2.92071388e+04, -77.8969001] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O2-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-1.59776055, 0.0785034517, -5.54727245e-05, 2.03276323e-08, -3.0352451e-12, -2.7850881e+04, 30.1737804] - [20.140851, 0.0271633371, -9.21080527e-06, 1.42162572e-09, -8.21394187e-14, -3.53050389e+04, -86.3096601] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-4O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.0499918075, 0.103564692, -8.70474644e-05, 3.84601959e-08, -6.88599162e-12, -2.73795856e+04, 37.7560609] - [28.2816196, 0.0291065473, -9.96065378e-06, 1.54687935e-09, -8.97623442e-14, -3.64423977e+04, -111.551969] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-1A composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.11064577, 0.0842853027, -6.23669784e-05, 2.41729407e-08, -3.85012551e-12, -4.44379273e+04, 29.3066716] - [24.6714355, 0.0274883862, -9.4000101e-06, 1.45914377e-09, -8.4645768e-14, -5.24451758e+04, -96.6058099] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-1AOOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.73911908, 0.0922082138, -7.46178831e-05, 3.16085923e-08, -5.46978634e-12, -1.86976472e+04, 40.2964033] - [24.6108799, 0.0258553347, -8.93603978e-06, 1.39724741e-09, -8.14732899e-14, -2.74198015e+04, -99.6048088] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q11A-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.22415162, 0.0886486529, -6.68314578e-05, 2.68998037e-08, -4.4979865e-12, -2.22986069e+04, 22.9487158] - [27.4536765, 0.0294762294, -1.01076744e-05, 1.57180525e-09, -9.12919851e-14, -3.05293742e+04, -106.388912] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q12-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [4.20188765, 0.0867994696, -6.62453743e-05, 2.72724267e-08, -4.67358379e-12, -2.6716075e+04, 15.9727807] - [27.3634337, 0.0293924511, -1.00425028e-05, 1.55779191e-09, -9.03186353e-14, -3.45239102e+04, -107.405173] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q13-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.24943906, 0.10193365, -8.76541117e-05, 3.96351417e-08, -7.2323509e-12, -2.39268459e+04, 29.9853314] - [28.7261564, 0.0282427926, -9.64805685e-06, 1.49647712e-09, -8.67598938e-14, -3.2584515e+04, -114.319454] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-1AO composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.25714335, 0.0696759603, -4.55531647e-05, 1.47511057e-08, -1.85100256e-12, -2.68883654e+04, 21.882367] - [22.1353419, 0.0250701368, -8.49634782e-06, 1.31104675e-09, -7.57436193e-14, -3.39004964e+04, -85.3991411] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O11A-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-7.51230163, 0.116289788, -1.03265025e-04, 4.65428454e-08, -8.28886649e-12, -3.52953885e+04, 64.1873508] - [25.0195232, 0.0272490593, -9.14796144e-06, 1.40261107e-09, -8.0672822e-14, -4.51423035e+04, -105.653236] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O12-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-2.27686394, 0.0991031092, -8.1170196e-05, 3.39354351e-08, -5.66175906e-12, -3.86595433e+04, 38.3093645] - [25.9570757, 0.0261804562, -8.81333118e-06, 1.35393821e-09, -7.79834789e-14, -4.7620241e+04, -110.603225] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O13-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [-5.42607054, 0.105176751, -8.4745319e-05, 3.47712237e-08, -5.71194698e-12, -3.46339806e+04, 56.9030502] - [25.1815694, 0.0277689347, -9.4713786e-06, 1.46800115e-09, -8.50805728e-14, -4.45437169e+04, -105.165887] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C4H72-2CHO composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [1.349306, 0.0533431395, -3.71622345e-05, 1.32823882e-08, -1.92824582e-12, -1.99689848e+04, 19.6371383] - [16.7230784, 0.017825111, -6.01393758e-06, 9.25750867e-10, -5.34111044e-14, -2.53242873e+04, -63.0324679] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: DC5H9O-C composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [2.97148231, 0.0509598679, -3.5154312e-05, 1.46259326e-08, -2.92662633e-12, -1.23796083e+04, 13.1855976] - [16.4952419, 0.0206785496, -7.10753548e-06, 1.10711698e-09, -6.43808772e-14, -1.73859201e+04, -60.2592731] note: '\COMMENT: 12 THERM' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H11-1D5O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.56545896, 0.0672671217, -4.5883398e-05, 1.66166474e-08, -2.59273522e-12, -1738.99772, 23.2046764] - [20.2215422, 0.0243935819, -8.22353442e-06, 1.2643591e-09, -7.2859142e-14, -8253.82946, -77.2058086] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: XC6D1 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.65724749, 0.0711887345, -4.81415887e-05, 1.71761453e-08, -2.55414229e-12, -1.02995608e+04, 34.4731528] - [17.5867134, 0.0270341477, -9.21902992e-06, 1.42821722e-09, -8.27320341e-14, -1.71048398e+04, -69.2316049] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OH1-2J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-0.904295117, 0.0840275741, -6.70208245e-05, 2.90258042e-08, -5.18025849e-12, -1.87407195e+04, 35.1723594] - [20.4842762, 0.0283265005, -9.55500826e-06, 1.46916738e-09, -8.46495228e-14, -2.56754214e+04, -77.7950001] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OH2-1O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.851853683, 0.0902643847, -6.86260628e-05, 2.77619834e-08, -4.65737678e-12, -3.92784863e+04, 29.8756733] - [25.8469366, 0.0291759653, -1.00133922e-05, 1.55820109e-09, -9.05494205e-14, -4.77622207e+04, -103.529298] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-2OOH composition: {C: 6, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.797451792, 0.095285452, -7.77101022e-05, 3.40545217e-08, -6.11431487e-12, -3.83928415e+04, 30.7538377] - [24.0897692, 0.0301783906, -1.02476939e-05, 1.5829179e-09, -9.1501137e-14, -4.64283467e+04, -100.581745] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 466.267 diameter: 6.057 polarizability: 12.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-1A composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-1.60168365, 0.0945002331, -7.83999088e-05, 3.45469151e-08, -6.19712298e-12, -9225.22827, 40.8507647] - [23.6347087, 0.0281787222, -9.59450915e-06, 1.48483545e-09, -8.59489007e-14, -1.73157536e+04, -92.1749692] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH2-1 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.130272375, 0.0902511859, -7.46530338e-05, 3.31149092e-08, -5.99907623e-12, -1.38105997e+04, 29.3072319] - [23.6758583, 0.0280484932, -9.52734044e-06, 1.47194044e-09, -8.50975662e-14, -2.13555346e+04, -94.7387759] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O1-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [-4.95309827, 0.0915283829, -7.23982733e-05, 2.96408644e-08, -4.89820163e-12, -2.40261306e+04, 49.0356479] - [20.6783339, 0.0266441155, -9.01934049e-06, 1.39057205e-09, -8.02877863e-14, -3.23449761e+04, -86.7052008] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-1AO2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.0499918075, 0.103564692, -8.70474644e-05, 3.84601959e-08, -6.88599162e-12, -2.73795856e+04, 37.0665793] - [28.2816196, 0.0291065473, -9.96065378e-06, 1.54687935e-09, -8.97623442e-14, -3.64423977e+04, -112.24145] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH2-1O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.06447201, 0.101154689, -8.56670029e-05, 3.83682469e-08, -6.96427317e-12, -3.18190385e+04, 28.4811566] - [28.1710896, 0.0290629339, -9.91418212e-06, 1.53627135e-09, -8.90063848e-14, -4.04289017e+04, -114.108682] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.87122073, 0.101973389, -8.45547126e-05, 3.55803765e-08, -6.00767332e-12, -4.55999177e+04, 41.0615677] - [28.8732155, 0.0242360866, -8.3590741e-06, 1.30594962e-09, -7.61283876e-14, -5.56163049e+04, -121.844625] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D2-1OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-2.74388333, 0.0903436128, -6.9091762e-05, 2.74730662e-08, -4.47887582e-12, -1.97554133e+04, 46.3358392] - [23.5435847, 0.0266994141, -9.21514556e-06, 1.43969651e-09, -8.39041065e-14, -2.86787321e+04, -94.082869] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q11A-3 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [2.57912823, 0.0883136938, -6.38625891e-05, 2.42222345e-08, -3.79909985e-12, -2.2001954e+04, 27.3789572] - [27.4172993, 0.0296028641, -1.01738424e-05, 1.58457986e-09, -9.2138099e-14, -3.05922801e+04, -105.82848] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q12-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.676372173, 0.103542906, -8.96680731e-05, 4.07572282e-08, -7.46110146e-12, -2.37866651e+04, 32.7399689] - [28.5660995, 0.0283372978, -9.67166211e-06, 1.49923875e-09, -8.68837789e-14, -3.25295273e+04, -113.582417] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q14-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-0.477764912, 0.10611819, -9.12790149e-05, 4.0979756e-08, -7.40929138e-12, -1.93409391e+04, 41.5112981] - [28.6883137, 0.0283595673, -9.70837744e-06, 1.50808503e-09, -8.75278228e-14, -2.85469892e+04, -111.779964] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-2O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.36730808, 0.0696220532, -4.16981634e-05, 1.10253398e-08, -8.86131056e-13, -2.83853223e+04, 19.0066276] - [24.1672406, 0.024260567, -8.42121878e-06, 1.32070006e-09, -7.71747717e-14, -3.64381341e+04, -99.9228043] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O11A-3OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-7.51230163, 0.116289788, -1.03265025e-04, 4.65428454e-08, -8.28886649e-12, -3.52953885e+04, 64.1873508] - [25.0195232, 0.0272490593, -9.14796144e-06, 1.40261107e-09, -8.0672822e-14, -4.51423035e+04, -105.653236] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O12-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-3.41494715, 0.101282434, -8.17192298e-05, 3.33778431e-08, -5.42904717e-12, -3.42089302e+04, 47.7560986] - [26.1608252, 0.0262636048, -8.8991628e-06, 1.37332927e-09, -7.93564674e-14, -4.37199478e+04, -108.699248] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O14-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-11.8288807, 0.128775706, -1.17406778e-04, 5.39627871e-08, -9.75226113e-12, -4.03305998e+04, 88.1913785] - [24.2964648, 0.0283167473, -9.5229887e-06, 1.46187999e-09, -8.41543631e-14, -5.1111714e+04, -99.8569032] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-4 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.37538655, 0.0680943899, -4.76212895e-05, 1.77308885e-08, -2.76164499e-12, 1.44337967e+04, 36.1225273] - [17.0258257, 0.0250253367, -8.53995005e-06, 1.32365698e-09, -7.67019174e-14, 8002.81773, -62.7545558] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 390.293 diameter: 5.457 polarizability: 11.25 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC3H7COCH2 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.39438834, 0.0643760252, -4.76105491e-05, 1.84219134e-08, -2.94771401e-12, -1.27695653e+04, 33.6240984] - [17.1358006, 0.0204135931, -7.07825623e-06, 1.10904867e-09, -6.47575444e-14, -1.91759763e+04, -65.7203548] note: '\COMMENT: 2/22/96 THERM' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D2 composition: {C: 6, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-2.73003499, 0.0696661577, -4.31377242e-05, 1.33549256e-08, -1.62973897e-12, -1.13482233e+04, 39.0271047] - [16.5377042, 0.0278440131, -9.4823599e-06, 1.46780225e-09, -8.49802129e-14, -1.83660263e+04, -65.5948716] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.68 diameter: 5.476 polarizability: 11.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OH2-1J composition: {C: 6, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [1.35663298, 0.0774796181, -5.73581155e-05, 2.31726995e-08, -3.94733272e-12, -2.1276674e+04, 22.674854] - [21.8429903, 0.0277618131, -9.49146319e-06, 1.47298771e-09, -8.54301682e-14, -2.83298367e+04, -86.8983653] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 431.007 diameter: 5.784 polarizability: 12.16 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OH2-3O2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [1.89288234, 0.0881195607, -6.75041481e-05, 2.77252224e-08, -4.72823457e-12, -4.37056593e+04, 20.951099] - [25.8453423, 0.0289393564, -9.87966027e-06, 1.53193844e-09, -8.88033882e-14, -5.17840952e+04, -106.683289] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6-2O2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-0.0428682158, 0.0894296189, -7.26102264e-05, 3.1820373e-08, -5.72623054e-12, -2.17048644e+04, 27.7511695] - [23.1141254, 0.0288841845, -9.80092854e-06, 1.51311104e-09, -8.7432531e-14, -2.91979693e+04, -94.4873248] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-2 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.09017172, 0.0770327659, -5.3934188e-05, 2.04452567e-08, -3.27925055e-12, -1.21801091e+04, 24.0050562] - [22.3992842, 0.0292860415, -9.98842717e-06, 1.54749639e-09, -8.96426545e-14, -1.92982999e+04, -85.1183648] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH2-3 composition: {C: 6, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [3.18258815, 0.0747151493, -5.26867128e-05, 2.0435096e-08, -3.37562282e-12, -1.6616073e+04, 15.5229295] - [22.2895318, 0.0292441286, -9.94306476e-06, 1.53711596e-09, -8.89021474e-14, -2.32861317e+04, -86.9926872] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 464.247 diameter: 6.042 polarizability: 12.73 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O1-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-6.05363325, 0.0929065545, -7.40582812e-05, 3.0692295e-08, -5.11981194e-12, -2.46222606e+04, 53.6868051] - [19.2217871, 0.0276783179, -9.23948965e-06, 1.41087672e-09, -8.0906203e-14, -3.26700641e+04, -79.6736625] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 428.824 diameter: 5.767 polarizability: 11.99 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH1-2O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.06447201, 0.101154689, -8.56670029e-05, 3.83682469e-08, -6.96427317e-12, -3.18190385e+04, 28.4811566] - [28.1710896, 0.0290629339, -9.91418212e-06, 1.53627135e-09, -8.90063848e-14, -4.04289017e+04, -114.108682] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6OOH2-3O2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.96976258, 0.0996370861, -8.55667261e-05, 3.90352399e-08, -7.20355318e-12, -3.62259043e+04, 20.1824811] - [28.0931806, 0.028967732, -9.84495459e-06, 1.52162004e-09, -8.79959089e-14, -4.4428658e+04, -116.853067] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-3 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.30224356, 0.0815966255, -6.06025252e-05, 2.38378252e-08, -3.87216699e-12, -4.88909301e+04, 20.3498272] - [24.5734236, 0.027408457, -9.33551127e-06, 1.44516319e-09, -8.36712673e-14, -5.64275812e+04, -98.5225559] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-4OOH composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.872627818, 0.0843170699, -6.32339927e-05, 2.50155074e-08, -4.0880561e-12, -2.03643144e+04, 36.7031396] - [22.6724656, 0.0272770145, -9.37386534e-06, 1.45988475e-09, -8.48824934e-14, -2.8375446e+04, -89.0888307] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q11A-4 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-0.477764912, 0.10611819, -9.12790149e-05, 4.0979756e-08, -7.40929138e-12, -1.93409391e+04, 40.8218165] - [28.6883137, 0.0283595673, -9.70837744e-06, 1.50808503e-09, -8.75278228e-14, -2.85469892e+04, -112.469445] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q13-1A composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.676372173, 0.103542906, -8.96680731e-05, 4.07572282e-08, -7.46110146e-12, -2.37866651e+04, 32.0504873] - [28.5660995, 0.0283372978, -9.67166211e-06, 1.49923875e-09, -8.68837789e-14, -3.25295273e+04, -114.271898] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6Q14-2 composition: {C: 6, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [3.22415162, 0.0886486529, -6.68314578e-05, 2.68998037e-08, -4.4979865e-12, -2.22986069e+04, 24.6095109] - [27.4536765, 0.0294762294, -1.01076744e-05, 1.57180525e-09, -9.12919851e-14, -3.05293742e+04, -104.728116] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6KET1-3O composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [4.47637448, 0.0579471691, -2.67256349e-05, 3.21291683e-09, 5.93426543e-13, -3.04446764e+04, 10.4250994] - [22.0429619, 0.0259322996, -8.96618448e-06, 1.40227331e-09, -8.17771834e-14, -3.74421647e+04, -87.1101602] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O11A-4OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-9.35466874, 0.12291214, -1.12018358e-04, 5.15729152e-08, -9.34304111e-12, -3.07702222e+04, 76.6449866] - [24.9696644, 0.0273591347, -9.20035102e-06, 1.41224808e-09, -8.12917316e-14, -4.10147074e+04, -102.010484] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O13-1AOOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [-5.42607054, 0.105176751, -8.4745319e-05, 3.47712237e-08, -5.71194698e-12, -3.46339806e+04, 56.2135686] - [25.1815694, 0.0277689347, -9.4713786e-06, 1.46800115e-09, -8.50805728e-14, -4.45437169e+04, -105.855369] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6O14-2OOH composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-9.94135649, 0.123611034, -1.12309533e-04, 5.16969567e-08, -9.36928085e-12, -4.49068636e+04, 75.870736] - [24.2589986, 0.0281915319, -9.44453975e-06, 1.4459193e-09, -8.30732521e-14, -5.50911204e+04, -102.060402] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D1-1AO composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [3.01781363, 0.0582417085, -2.97517442e-05, 6.31316761e-09, -3.12394105e-13, -2216.25477, 16.0388099] - [20.3650571, 0.0257933866, -9.04282039e-06, 1.42726634e-09, -8.37614237e-14, -9198.57036, -80.2464572] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 426.639 diameter: 5.75 polarizability: 11.82 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D13-1AR composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-2.05117868, 0.0749568152, -6.89350265e-05, 3.47811444e-08, -7.30618168e-12, 2.10800315e+04, 33.4084697] - [17.9405946, 0.0200276213, -6.91533008e-06, 1.08038189e-09, -6.29532593e-14, 1.47698585e+04, -71.4263476] note: '\COMMENT: RMG THERM' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: DC5H9O-B composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2007.0, 5000.0] data: - [4.12081525, 0.040249319, -1.74948308e-05, 2.74678558e-09, 1.75283515e-14, -9008.17235, 12.6427359] - [12.8694305, 0.0243877237, -8.60077074e-06, 1.36840737e-09, -8.08920178e-14, -1.23563023e+04, -35.850208] note: '\COMMENT: 12 THERM' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC5D2Y4 composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.32390537, 0.0610339766, -4.6011792e-05, 1.80591574e-08, -2.90259716e-12, -2.00334224e+04, 33.0689696] - [16.1188768, 0.0188125631, -6.45114607e-06, 1.00342151e-09, -5.82957259e-14, -2.59402813e+04, -60.0813259] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 392.576 diameter: 5.475 polarizability: 9.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC5D124-5R composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.327071362, 0.0496606208, -4.72787626e-05, 2.31750855e-08, -4.4770893e-12, 5.77723151e+04, 23.0313267] - [13.3964825, 0.0117782554, -4.01970713e-06, 6.23045129e-10, -3.61029449e-14, 5.39142829e+04, -44.6425477] note: '\COMMENT: 6/22/17 THERM' transport: model: gas geometry: nonlinear well-depth: 344.815 diameter: 5.074 polarizability: 8.72 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D14 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [100.0, 1020.64, 5000.0] data: - [0.997407073, 0.0559779456, -2.05889045e-05, -1.17171411e-08, 8.13406124e-12, 6307.49943, 23.8942565] - [13.3829125, 0.0283659724, -1.07662234e-05, 1.95746961e-09, -1.36587716e-13, 2689.22976, -41.4516938] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D15 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [100.0, 1020.64, 5000.0] data: - [0.997407073, 0.0559779456, -2.05889045e-05, -1.17171411e-08, 8.13406124e-12, 6849.96947, 23.2491298] - [13.3829125, 0.0283659724, -1.07662234e-05, 1.95746961e-09, -1.36587716e-13, 3231.69981, -42.0968205] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D15-3 composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [100.0, 965.66, 5000.0] data: - [1.45430356, 0.0438196186, 8.74276553e-06, -4.20861672e-08, 1.93355455e-11, 1.67435469e+04, 20.4034832] - [12.8508122, 0.0259267282, -8.99835995e-06, 1.59787336e-09, -1.12287728e-13, 1.31757373e+04, -41.2567561] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6Y2-1J composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.58756071, 0.0654827981, -4.24834077e-05, 1.41708122e-08, -2.01102258e-12, -1.4877471e+04, 23.4398097] - [20.4383273, 0.0238253206, -8.04100895e-06, 1.23762461e-09, -7.13843846e-14, -2.1612865e+04, -78.5857876] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC4H9COC2H5' - name: C2H5CO3 composition: {C: 3, H: 5, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-2.2556863, 0.057826187, -5.2041793e-05, 2.0459542e-08, -1.4303576e-12, -2.6306033e+04, 40.830891] - [-8.4316063, 0.047750685, -2.0184867e-05, 3.7543364e-09, -2.5770339e-13, -2.1769566e+04, 82.914917] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 404.107 diameter: 5.569 polarizability: 7.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C2H5CO3H composition: {C: 3, H: 6, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-1.034449, 0.05468781, -4.310281e-05, 1.259064e-08, 1.006007e-12, -4.528159e+04, 36.72221] - [-11.06824, 0.0563143, -2.56204e-05, 5.020074e-09, -3.577803e-13, -3.972311e+04, 98.52999] note: '\COMMENT: THERGAS' transport: model: gas geometry: nonlinear well-depth: 406.413 diameter: 5.588 polarizability: 7.58 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D13-5R composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [-2.26644305, 0.0712231968, -6.04960127e-05, 2.92882078e-08, -6.19213446e-12, 1.69429768e+04, 36.0837469] - [17.8725528, 0.0206681706, -7.26966607e-06, 1.14993259e-09, -6.75901704e-14, 1.00441021e+04, -71.3373645] note: '\COMMENT: RMG THERM' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: DC5H9O-A composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [1.35587154, 0.0546495093, -3.76262266e-05, 1.45513313e-08, -2.60061264e-12, -6353.13399, 23.9822087] - [16.8308524, 0.0198251371, -6.70063133e-06, 1.03289145e-09, -5.9656313e-14, -1.19268862e+04, -59.750495] note: '\COMMENT: 12 THERM' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D14-1 composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [100.0, 977.98, 5000.0] data: - [1.49763444, 0.0416465596, 1.60742705e-05, -4.92623872e-08, 2.14930641e-11, 2.53821379e+04, 22.012442] - [13.1177447, 0.026222176, -9.50598522e-06, 1.73911191e-09, -1.24269096e-13, 2.15740612e+04, -41.6380928] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D25 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [100.0, 2066.84, 5000.0] data: - [1.96487117, 0.0504479533, -2.24824144e-05, 3.26202938e-09, 2.72337319e-15, 6318.12987, 19.1308839] - [20.1367276, 0.0252304781, -1.14027891e-05, 2.01769426e-09, -1.285287e-13, -3318.95772, -86.8726947] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D15-4 composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [100.0, 1478.14, 5000.0] data: - [1.2205734, 0.0552060649, -3.78148203e-05, 1.41306493e-08, -2.20454627e-12, 3.14072071e+04, 23.4798499] - [11.1865869, 0.0282370678, -1.04470518e-05, 1.78734422e-09, -1.16910144e-13, 2.8460967e+04, -28.4949938] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: IC6D24 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-3.07731259, 0.074643342, -6.24623881e-05, 2.93901719e-08, -5.9341943e-12, 3310.43343, 39.9259257] - [16.6959814, 0.0233583674, -8.00321772e-06, 1.24380891e-09, -7.22099742e-14, -3198.55541, -64.7726469] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C4H8CHO4-2 composition: {C: 5, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [0.34693548, 0.0562869708, -3.65790464e-05, 1.20191548e-08, -1.59330793e-12, -5893.3683, 30.0011649] - [16.4744483, 0.0207138328, -7.12390788e-06, 1.11013747e-09, -6.45764979e-14, -1.17192213e+04, -57.3839435] note: '\COMMENT: 2/22/96 THERM' transport: model: gas geometry: nonlinear well-depth: 394.95 diameter: 5.495 polarizability: 9.97 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D13 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [100.0, 1020.64, 5000.0] data: - [0.997407073, 0.0559779456, -2.05889045e-05, -1.17171411e-08, 8.13406124e-12, 6307.49943, 23.8942565] - [13.3829125, 0.0283659724, -1.07662234e-05, 1.95746961e-09, -1.36587716e-13, 2689.22976, -41.4516938] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D13-5 composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [100.0, 976.49, 5000.0] data: - [1.17193271, 0.0502485024, -6.01122709e-06, -2.94597469e-08, 1.53266643e-11, 2.07757723e+04, 20.8328953] - [14.4167504, 0.0239292378, -8.4942212e-06, 1.53261434e-09, -1.08641481e-13, 1.68572202e+04, -49.5702652] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: XC6D13 composition: {C: 6, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.305728096, 0.0649458848, -4.97077581e-05, 2.06401477e-08, -3.56282511e-12, 2605.95871, 21.602892] - [17.1731606, 0.0225568322, -7.63911778e-06, 1.17785241e-09, -6.80003632e-14, -3013.57275, -68.0261387] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 387.892 diameter: 5.437 polarizability: 11.08 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: NC5D124 composition: {C: 5, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.370099423, 0.0518371342, -4.53217052e-05, 2.09320549e-08, -3.89998628e-12, 2.84641672e+04, 25.7024938] - [13.4382792, 0.0143704398, -4.93163431e-06, 7.6725066e-10, -4.45752103e-14, 2.41255564e+04, -46.7161044] note: '\COMMENT: 6/22/17 THERM' transport: model: gas geometry: nonlinear well-depth: 347.507 diameter: 5.097 polarizability: 8.89 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: I3C6D13-6 composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [100.0, 977.46, 5000.0] data: - [1.21032662, 0.0497372948, -6.77597026e-06, -2.79468811e-08, 1.46773141e-11, 2.88476336e+04, 23.3073773] - [14.1809264, 0.0237358272, -8.42683979e-06, 1.51941474e-09, -1.07572668e-13, 2.50184591e+04, -45.5893281] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 385.477 diameter: 5.417 polarizability: 10.91 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H11OH1-1 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-1.00630781, 0.0821709675, -6.53601491e-05, 2.76531294e-08, -4.78368679e-12, -2.89720899e+04, 33.8893563] - [20.850707, 0.0259649483, -8.75914019e-06, 1.34709483e-09, -7.76352848e-14, -3.60588089e+04, -81.6868336] note: |- <008_C6_002_C6H12-1C6H12-2\C6H12-3_LTOXID> \COMMENT: 3/19 transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH1-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 2021.0, 5000.0] data: - [2.57526623, 0.0609670064, -2.58285098e-05, 1.8364165e-09, 8.07617788e-13, -2.68920756e+04, 18.5719297] - [19.5654768, 0.0309739418, -1.14879066e-05, 1.88840277e-09, -1.14135593e-13, -3.34370658e+04, -75.7158801] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH2-1 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.237457067, 0.0741770528, -4.88468114e-05, 1.52463286e-08, -1.71947844e-12, -3.15965968e+04, 28.6162551] - [22.7630685, 0.0237383942, -7.88505762e-06, 1.20168396e-09, -6.8868444e-14, -3.9455919e+04, -92.8318748] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH2-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.229810064, 0.072482818, -4.72585159e-05, 1.48028274e-08, -1.70376648e-12, -3.26393736e+04, 28.7811924] - [21.680991, 0.0244275262, -8.07264679e-06, 1.22579493e-09, -7.0064519e-14, -4.01367587e+04, -86.8913364] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH2-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-0.743598327, 0.0761471354, -5.54571049e-05, 2.13203234e-08, -3.35795446e-12, -2.92307479e+04, 34.6570833] - [19.6019208, 0.0264697331, -8.81698074e-06, 1.34452425e-09, -7.70319133e-14, -3.60351522e+04, -73.7692486] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH3-1 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [-0.746619106, 0.078260517, -5.87213627e-05, 2.31751873e-08, -3.72960594e-12, -2.81660708e+04, 34.5057817] - [20.3701814, 0.0258415248, -8.60632972e-06, 1.3123254e-09, -7.51863041e-14, -3.51313132e+04, -77.7077477] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH3-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [0.229810064, 0.072482818, -4.72585159e-05, 1.48028274e-08, -1.70376648e-12, -3.26393736e+04, 28.7811924] - [21.680991, 0.0244275262, -8.07264679e-06, 1.22579493e-09, -7.0064519e-14, -4.01367587e+04, -86.8913364] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH3-3 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.0790273871, 0.0738599718, -4.91870326e-05, 1.59112732e-08, -1.93169148e-12, -3.2618712e+04, 30.191501] - [21.7474035, 0.024350067, -8.04143323e-06, 1.22046699e-09, -6.97362231e-14, -4.01842761e+04, -87.283983] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH4-2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-0.484390626, 0.0749103126, -5.34864588e-05, 2.00833887e-08, -3.0879896e-12, -2.92429878e+04, 33.4868849] - [19.6392988, 0.0264777619, -8.8288544e-06, 1.34734977e-09, -7.72365178e-14, -3.60434962e+04, -74.0068798] note: '\COMMENT: 3/19' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11OH1Q2-1 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.05518337, 0.0863755345, -6.15387393e-05, 2.22630274e-08, -3.24256484e-12, -3.20231199e+04, 26.8640265] - [27.2749517, 0.0275110998, -9.4349882e-06, 1.46764304e-09, -8.52703456e-14, -4.07254645e+04, -108.496602] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1Q2-3 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.67283286, 0.0800608959, -4.86283346e-05, 1.30739437e-08, -1.07081899e-12, -3.03275105e+04, 26.0039604] - [27.632619, 0.0274105672, -9.44866445e-06, 1.4750832e-09, -8.59267164e-14, -3.94300862e+04, -109.83283] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1Q2-4 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.07747862, 0.0825818684, -5.6841223e-05, 1.97097674e-08, -2.69844211e-12, -3.03930829e+04, 29.5529406] - [25.454304, 0.0281820807, -9.47614779e-06, 1.45450255e-09, -8.37211984e-14, -3.84122947e+04, -95.8658892] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1Q2-5 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [2.07747862, 0.0825818684, -5.6841223e-05, 1.97097674e-08, -2.69844211e-12, -3.03930829e+04, 29.5529406] - [25.454304, 0.0281820807, -9.47614779e-06, 1.45450255e-09, -8.37211984e-14, -3.84122947e+04, -95.8658892] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1Q2-6 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [0.754226891, 0.0912867447, -6.93701468e-05, 2.71821587e-08, -4.30948288e-12, -2.87386986e+04, 34.5128658] - [26.705806, 0.0276109059, -9.38469617e-06, 1.45097796e-09, -8.39435149e-14, -3.73682552e+04, -103.648606] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q1-2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.41963056, 0.0896488695, -6.90201813e-05, 2.80003132e-08, -4.65972508e-12, -3.19287228e+04, 29.9750218] - [26.1706883, 0.0282334651, -9.63372575e-06, 1.49319119e-09, -8.6529522e-14, -4.01736273e+04, -101.691348] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q1-3 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.71850548, 0.0843926925, -6.29724455e-05, 2.49575933e-08, -4.08166149e-12, -2.99508883e+04, 25.3379784] - [25.4661912, 0.0285777876, -9.6955982e-06, 1.49686553e-09, -8.64995087e-14, -3.75953036e+04, -95.9000841] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q1-4 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.54321587, 0.0838611314, -5.8439187e-05, 2.07099311e-08, -2.93070614e-12, -3.02834333e+04, 32.4593668] - [25.1529365, 0.0285367299, -9.61884594e-06, 1.47878454e-09, -8.52128462e-14, -3.83646442e+04, -94.107331] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q3-1 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.66669096, 0.0879503466, -6.29295208e-05, 2.21881955e-08, -3.05790872e-12, -3.09193541e+04, 23.1536623] - [29.4440874, 0.0256948061, -8.8176409e-06, 1.37250594e-09, -7.97889028e-14, -4.01036346e+04, -120.520545] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q3-2 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.88304033, 0.0915085912, -7.43990496e-05, 3.18198697e-08, -5.51253624e-12, -3.41323214e+04, 25.8498446] - [26.4250135, 0.0274314294, -9.22834546e-06, 1.4165764e-09, -8.15307917e-14, -4.19474843e+04, -103.50413] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q3-4 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [2.6245043, 0.0841815777, -5.87493807e-05, 2.049994e-08, -2.82071512e-12, -3.24488662e+04, 24.4822194] - [27.2064681, 0.0271674829, -9.22989186e-06, 1.42679201e-09, -8.25396354e-14, -4.09110981e+04, -107.488662] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q3-5 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [2.21014645, 0.0847974207, -6.23210938e-05, 2.36224136e-08, -3.59482441e-12, -3.251819e+04, 27.3910371] - [25.4123818, 0.0278687781, -9.28983803e-06, 1.41718629e-09, -8.12123884e-14, -4.01708021e+04, -96.0259435] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q3-6 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [0.830220801, 0.094065026, -7.69223199e-05, 3.29127908e-08, -5.68469153e-12, -3.08569779e+04, 32.5881145] - [26.2562255, 0.0275149618, -9.24496822e-06, 1.41798296e-09, -8.15671514e-14, -3.89159462e+04, -101.331375] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH3Q2-1 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.6710238, 0.0893593483, -6.6603179e-05, 2.52755778e-08, -3.84704351e-12, -3.10006182e+04, 28.9164645] - [27.5072222, 0.0268825573, -9.12471294e-06, 1.40962721e-09, -8.15090449e-14, -3.96472233e+04, -108.895264] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH3Q2-3 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [3.06872757, 0.0864896327, -6.71967246e-05, 2.76721306e-08, -4.66923682e-12, -3.46859785e+04, 21.2466543] - [26.3498304, 0.0277585718, -9.39811754e-06, 1.44890344e-09, -8.36457419e-14, -4.23372402e+04, -102.244594] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH3Q2-4 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [2.9521812, 0.0872051081, -6.9343084e-05, 2.92026707e-08, -5.00178619e-12, -3.21203829e+04, 22.278142] - [25.9439737, 0.0276030706, -9.23564002e-06, 1.4123442e-09, -8.10680706e-14, -3.94803309e+04, -99.0490691] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH3Q2-5 composition: {C: 6, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [2.21014645, 0.0847974207, -6.23210938e-05, 2.36224136e-08, -3.59482441e-12, -3.251819e+04, 27.3910371] - [25.4123818, 0.0278687781, -9.28983803e-06, 1.41718629e-09, -8.12123884e-14, -4.01708021e+04, -96.0259435] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1O1-2 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-1.87686013, 0.0878971135, -6.48542872e-05, 2.40992768e-08, -3.55746579e-12, -4.46721654e+04, 40.0776909] - [23.8543711, 0.0261473089, -8.86849596e-06, 1.36943253e-09, -7.91626435e-14, -5.3301135e+04, -97.2919039] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH1O2-3 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-5.45746434, 0.101795837, -8.41833811e-05, 3.50556568e-08, -5.76410854e-12, -4.10827709e+04, 56.5980335] - [23.9656228, 0.0252887995, -8.41122684e-06, 1.28187511e-09, -7.34279617e-14, -5.02894651e+04, -98.2700648] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH1O2-4 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-8.96409202, 0.112487468, -9.79391385e-05, 4.32623438e-08, -7.55841114e-12, -4.1282011e+04, 72.6588383] - [22.6971357, 0.0269628077, -9.02103474e-06, 1.37999863e-09, -7.92470009e-14, -5.09452488e+04, -92.9822033] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH1O2-5 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-11.0663857, 0.117081259, -1.01598375e-04, 4.46383421e-08, -7.75319943e-12, -5.09102134e+04, 82.39645] - [22.088825, 0.0278783631, -9.33211122e-06, 1.42813723e-09, -8.20354154e-14, -6.10540689e+04, -91.1688687] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH1O2-6 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-11.6756629, 0.116854031, -9.76118122e-05, 4.13056747e-08, -6.95501045e-12, -5.0863222e+04, 82.0369191] - [22.3002244, 0.0287893556, -9.79094965e-06, 1.51461631e-09, -8.76660226e-14, -6.16244664e+04, -97.0659208] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH2O1-2 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-1.03726227, 0.0813085118, -5.58522541e-05, 1.92645595e-08, -2.62626914e-12, -4.42521549e+04, 36.3254254] - [22.3098934, 0.0274291676, -9.30209307e-06, 1.43606634e-09, -8.29953137e-14, -5.23274904e+04, -89.130198] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH2O1-3 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-8.96409202, 0.112487468, -9.79391385e-05, 4.32623438e-08, -7.55841114e-12, -4.1282011e+04, 72.6588383] - [22.6971357, 0.0269628077, -9.02103474e-06, 1.37999863e-09, -7.92470009e-14, -5.09452488e+04, -92.9822033] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH2O1-4 composition: {C: 6, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-11.0663857, 0.117081259, -1.01598375e-04, 4.46383421e-08, -7.75319943e-12, -5.09102134e+04, 82.39645] - [22.088825, 0.0278783631, -9.33211122e-06, 1.42813723e-09, -8.20354154e-14, -6.10540689e+04, -91.1688687] note: '\COMMENT: 1/19' transport: model: gas geometry: nonlinear well-depth: 462.217 diameter: 6.026 polarizability: 12.56 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11-1D3OOH' - name: C6H11OH1Q2-3O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.12297527, 0.0997590267, -7.78900492e-05, 3.14238435e-08, -5.12837404e-12, -4.88370567e+04, 30.8119302] - [30.4428303, 0.0291092976, -9.90217854e-06, 1.53184891e-09, -8.86572699e-14, -5.8147056e+04, -119.560974] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1Q2-4O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.12297527, 0.0997590267, -7.78900492e-05, 3.14238435e-08, -5.12837404e-12, -4.88370567e+04, 30.8119302] - [30.4428303, 0.0291092976, -9.90217854e-06, 1.53184891e-09, -8.86572699e-14, -5.8147056e+04, -119.560974] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH1Q2-5O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.12297527, 0.0997590267, -7.78900492e-05, 3.14238435e-08, -5.12837404e-12, -4.88370567e+04, 30.8119302] - [30.4428303, 0.0291092976, -9.90217854e-06, 1.53184891e-09, -8.86572699e-14, -5.8147056e+04, -119.560974] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q1-3O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [2.16810383, 0.10376654, -8.48320817e-05, 3.55852737e-08, -5.98258884e-12, -4.89801542e+04, 29.8146172] - [31.6412199, 0.0278600561, -9.42204252e-06, 1.45193057e-09, -8.38073659e-14, -5.83925918e+04, -125.772682] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q1-4O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [2.16810383, 0.10376654, -8.48320817e-05, 3.55852737e-08, -5.98258884e-12, -4.89801542e+04, 29.8146172] - [31.6412199, 0.0278600561, -9.42204252e-06, 1.45193057e-09, -8.38073659e-14, -5.83925918e+04, -125.772682] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH2Q3-2O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.12547545, 0.103438576, -8.70746508e-05, 3.77852971e-08, -6.55672747e-12, -5.49272793e+04, 19.0030713] - [31.7288139, 0.0276282277, -9.304724e-06, 1.42952868e-09, -8.2331249e-14, -6.38595257e+04, -131.250707] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H11OH3Q2-3O2 composition: {C: 6, H: 13, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.12547545, 0.103438576, -8.70746508e-05, 3.77852971e-08, -6.55672747e-12, -5.49272793e+04, 19.0030713] - [31.7288139, 0.0276282277, -9.304724e-06, 1.42952868e-09, -8.2331249e-14, -6.38595257e+04, -131.250707] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H103OH1Q2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.600523739, 0.0832237696, -5.99206769e-05, 2.23635581e-08, -3.39822182e-12, -3.80566012e+04, 35.6015758] - [23.818852, 0.0278678537, -9.45603351e-06, 1.46019748e-09, -8.43992106e-14, -4.5960714e+04, -88.6173365] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H104OH1Q2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.11310982, 0.0858599894, -6.64232714e-05, 2.69787976e-08, -4.46214907e-12, -3.94906526e+04, 30.7664621] - [24.4796533, 0.0270582292, -9.12175102e-06, 1.40228253e-09, -8.07946078e-14, -4.71390048e+04, -93.1529991] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H105OH1Q2 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.891164787, 0.0888766232, -7.10737731e-05, 2.97444803e-08, -5.04534646e-12, -3.84154662e+04, 31.6270523] - [25.1849996, 0.0265379826, -8.95952672e-06, 1.37874023e-09, -7.94953807e-14, -4.6247866e+04, -96.7848978] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H102OH2Q1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-1.28409212, 0.0996658689, -9.14380947e-05, 4.34419157e-08, -8.13239417e-12, -4.14338768e+04, 40.9097417] - [24.1175436, 0.0257753856, -8.3432647e-06, 1.2469668e-09, -7.0419267e-14, -4.87354284e+04, -90.2401836] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H103OH2Q1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.594088817, 0.0869179982, -6.74783688e-05, 2.75689614e-08, -4.59677816e-12, -3.93797454e+04, 33.6313145] - [24.2932634, 0.0272958147, -9.22144631e-06, 1.41970835e-09, -8.18852153e-14, -4.71572125e+04, -92.0898817] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H104OH2Q1 composition: {C: 6, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.594088817, 0.0869179982, -6.74783688e-05, 2.75689614e-08, -4.59677816e-12, -3.93797454e+04, 33.6313145] - [24.2932634, 0.0272958147, -9.22144631e-06, 1.41970835e-09, -8.18852153e-14, -4.71572125e+04, -92.0898817] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H10OH1KET2-3 composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [2.04875611, 0.0905032044, -6.66947833e-05, 2.484605e-08, -3.74699068e-12, -6.49068074e+04, 29.9034977] - [30.0641028, 0.0252656245, -8.70629746e-06, 1.36009894e-09, -7.93026811e-14, -7.46249943e+04, -120.582898] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6KET12' - name: C6H10OH1KET2-4 composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [5.63915898, 0.0724708695, -4.28264454e-05, 1.12048724e-08, -8.67470909e-13, -6.70269099e+04, 12.2515603] - [27.7925032, 0.0261107381, -8.76381383e-06, 1.34513327e-09, -7.74750053e-14, -7.51451887e+04, -108.449915] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6KET12' - name: C6H10OH1KET2-5 composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [5.63915898, 0.0724708695, -4.28264454e-05, 1.12048724e-08, -8.67470909e-13, -6.70269099e+04, 12.2515603] - [27.7925032, 0.0261107381, -8.76381383e-06, 1.34513327e-09, -7.74750053e-14, -7.51451887e+04, -108.449915] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6KET12' - name: C6H10OH2KET1-3 composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.50220888, 0.0923494258, -6.88558521e-05, 2.59701575e-08, -3.95121452e-12, -6.49297304e+04, 30.545525] - [29.4636868, 0.0262269089, -9.12067646e-06, 1.43210275e-09, -8.37519112e-14, -7.45072005e+04, -119.252911] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6KET12' - name: C6H10OH2KET1-4 composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.50220888, 0.0923494258, -6.88558521e-05, 2.59701575e-08, -3.95121452e-12, -6.49297304e+04, 31.2350067] - [29.4636868, 0.0262269089, -9.12067646e-06, 1.43210275e-09, -8.37519112e-14, -7.45072005e+04, -118.563429] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 493.406 diameter: 6.262 polarizability: 13.13 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6KET12' - name: C6H111O2-1 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.37123694, 0.0755627383, -5.40691252e-05, 2.0035653e-08, -3.04559392e-12, -1812.97341, 27.0388861] - [23.0232381, 0.0248954174, -8.56223583e-06, 1.33431482e-09, -7.76190285e-14, -9327.17559, -89.2205979] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H111O2-3' - name: C6H111O2-2 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [1.30622071, 0.0745471784, -5.69589383e-05, 2.31360106e-08, -3.83229254e-12, -4587.25529, 28.4236765] - [20.7452949, 0.0250149073, -8.21332644e-06, 1.24008209e-09, -7.05488064e-14, -1.0863798e+04, -74.4082336] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 460.179 diameter: 6.011 polarizability: 12.39 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H111O2-3' - name: CVCCJCVCC composition: {C: 6, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.512981942, 0.0584647556, -3.97047814e-05, 1.42793863e-08, -2.14353635e-12, 2.37511292e+04, 31.5228532] - [15.2013029, 0.0222309311, -7.55483869e-06, 1.16770751e-09, -6.75339847e-14, 1.82132003e+04, -53.0955724] note: '\COMMENT: 10/15/19' transport: model: gas geometry: nonlinear well-depth: 346.876 diameter: 5.564 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9-A' - name: CVCCVCCOJC composition: {C: 6, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [0.0162097464, 0.0729036456, -6.04490535e-05, 2.57469469e-08, -4.37967978e-12, 1.05365057e+04, 27.9619707] - [20.3382957, 0.0195767387, -6.55232398e-06, 1.00253414e-09, -5.75762883e-14, 4163.82964, -78.9350666] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 422.228 diameter: 5.715 polarizability: 11.48 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9D14-5OR' - name: CVCCOJCVCC composition: {C: 6, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1442.0, 5000.0] data: - [2.74954699, 0.0590436882, -2.62529972e-05, -5.17481127e-10, 2.0198497e-12, 1.24547627e+04, 14.1181888] - [26.4248478, 0.0165594926, -5.99857653e-06, 9.67703203e-10, -5.76643603e-14, 3226.33076, -117.125585] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 422.228 diameter: 5.715 polarizability: 11.48 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9D14-5OR' - name: C6H101OOH3-1 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.60310077, 0.0742867006, -5.29065554e-05, 1.93309642e-08, -2.86570919e-12, 1.06971032e+04, 27.57738] - [22.8916831, 0.0243807741, -8.34038717e-06, 1.29509304e-09, -7.51501481e-14, 3357.69872, -86.6317446] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 591.585 diameter: 5.96 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H101OOH3-4' - name: C6H101OOH4-1 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [2.16827834, 0.0757237623, -5.64364181e-05, 2.17420306e-08, -3.40625998e-12, 9253.35181, 22.6713628] - [23.7419697, 0.0236047132, -8.06075339e-06, 1.25019997e-09, -7.24857603e-14, 1973.63006, -92.5134114] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 591.585 diameter: 5.96 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H101OOH3-4' - name: C6H101OOH4-2 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.46514548, 0.0743886964, -5.63749202e-05, 2.24835257e-08, -3.67120754e-12, 7425.61845, 21.4447134] - [22.8024511, 0.0240837078, -8.15466405e-06, 1.25736879e-09, -7.25980823e-14, 661.579548, -86.7534709] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 591.585 diameter: 5.96 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H101OOH3-4' - name: C6H101OOH5-2 composition: {C: 6, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.46514548, 0.0743886964, -5.63749202e-05, 2.24835257e-08, -3.67120754e-12, 7425.61845, 21.4447134] - [22.8024511, 0.0240837078, -8.15466405e-06, 1.25736879e-09, -7.25980823e-14, 661.579548, -86.7534709] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 591.585 diameter: 5.96 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H101OOH3-4' - name: C6H101-3,4OOH composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.71355337, 0.0882917799, -6.51808682e-05, 2.47951303e-08, -3.83293376e-12, -3.06553778e+04, 30.8760704] - [27.0412808, 0.0276138036, -9.44846634e-06, 1.46739991e-09, -8.51592964e-14, -3.92536835e+04, -104.534601] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11Q12-3' - name: C6H101-3,5OOH composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.71355337, 0.0882917799, -6.51808682e-05, 2.47951303e-08, -3.83293376e-12, -3.06553778e+04, 30.8760704] - [27.0412808, 0.0276138036, -9.44846634e-06, 1.46739991e-09, -8.51592964e-14, -3.92536835e+04, -104.534601] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11Q12-3' - name: C6H101-3,6OOH composition: {C: 6, H: 12, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [2.05996945, 0.0852792889, -5.53489176e-05, 1.6632103e-08, -1.76833085e-12, -2.86733233e+04, 30.5639058] - [29.127917, 0.0264932897, -9.21078527e-06, 1.44617281e-09, -8.45773579e-14, -3.83857563e+04, -116.164459] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 524.579 diameter: 6.491 polarizability: 13.87 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11Q12-3' - name: C6H101O-3-4OOH composition: {C: 6, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [3.86780879, 0.0785950882, -6.09299979e-05, 2.44100976e-08, -3.93056071e-12, -1.43458061e+04, 15.5301635] - [25.535944, 0.0238456297, -7.97295569e-06, 1.21887719e-09, -6.99544774e-14, -2.13446609e+04, -99.1829498] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H101O-3-5OOH composition: {C: 6, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [3.86780879, 0.0785950882, -6.09299979e-05, 2.44100976e-08, -3.93056071e-12, -1.43458061e+04, 15.5301635] - [25.535944, 0.0238456297, -7.97295569e-06, 1.21887719e-09, -6.99544774e-14, -2.13446609e+04, -99.1829498] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H101O-3-6OOH composition: {C: 6, H: 11, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [2.85769902, 0.0792607556, -5.96197737e-05, 2.32884937e-08, -3.70261074e-12, -1.2060545e+04, 22.1704766] - [25.1372762, 0.0248636646, -8.47133421e-06, 1.31176679e-09, -7.59668598e-14, -1.95211258e+04, -96.5790461] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 495.31 diameter: 6.276 polarizability: 13.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12OOH1-2O' - name: C6H101O2-4 composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-5.54977704, 0.0877824466, -7.57137462e-05, 3.40278545e-08, -6.10144212e-12, -8290.64079, 54.1714197] - [17.4579875, 0.0244295188, -8.10003276e-06, 1.2308914e-09, -7.03349448e-14, -1.52488828e+04, -65.8634489] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: EDHF' - name: C6H101O4-5 composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-6.29531183, 0.0950646504, -8.60207873e-05, 3.95042753e-08, -7.13739993e-12, -7420.51223, 56.6094391] - [19.6900876, 0.0222211435, -7.36659061e-06, 1.11963315e-09, -6.39958641e-14, -1.50998051e+04, -78.4191366] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: EDHF' - name: C6H101O4-6 composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-8.30816464, 0.0959219966, -8.23187974e-05, 3.60411514e-08, -6.26766978e-12, -5732.2689, 67.3644869] - [18.5870211, 0.0239530494, -8.04435383e-06, 1.23367968e-09, -7.09670023e-14, -1.4028773e+04, -73.6169219] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: EDHF' - name: C6H101O5-6 composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-4.91359687, 0.0857859853, -6.97473486e-05, 2.87208401e-08, -4.68944687e-12, -5515.49998, 51.821731] - [19.6738994, 0.0224233465, -7.48062317e-06, 1.14224898e-09, -6.55139801e-14, -1.3283279e+04, -77.8250798] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 424.439 diameter: 5.732 polarizability: 11.65 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: EDHF' - name: C6H9D14-3OOH composition: {C: 6, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.27489996, 0.0710354886, -5.21645247e-05, 2.0129807e-08, -3.19319639e-12, -3542.59896, 28.580615] - [20.8232951, 0.0238220903, -8.10347841e-06, 1.25337498e-09, -7.25250002e-14, -1.01702113e+04, -75.844925] note: '\COMMENT: COPIED FROM C6H9D15-3OOH 19' transport: model: gas geometry: nonlinear well-depth: 579.822 diameter: 10.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9-AOOH' - name: C6H9D13-5OOH composition: {C: 6, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [-1.35255084, 0.084920712, -7.16324882e-05, 3.1258267e-08, -5.47789477e-12, -6058.71189, 38.4058288] - [22.3231643, 0.022572348, -7.67878032e-06, 1.18783355e-09, -6.87417849e-14, -1.35383514e+04, -86.1838967] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 579.822 diameter: 10.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9-AOOH' - name: C6H9D13-6OOH composition: {C: 6, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-1.39838879, 0.0864169203, -7.43481401e-05, 3.30601349e-08, -5.88946742e-12, -5305.81785, 38.0647956] - [22.6264168, 0.0223267489, -7.59697366e-06, 1.17538811e-09, -6.80308777e-14, -1.28269551e+04, -88.093261] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 579.822 diameter: 10.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9-AOOH' - name: C6H9D14-6OOH composition: {C: 6, H: 10, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-0.34495565, 0.0762362267, -5.83964392e-05, 2.34631329e-08, -3.85962958e-12, -2003.96241, 36.6037767] - [20.915132, 0.0237595206, -8.08737748e-06, 1.2515956e-09, -7.24561791e-14, -9098.64116, -76.5656765] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 579.822 diameter: 10.31 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H9-AOOH' - name: NC6D1KET34O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1373.0, 5000.0] data: - [3.75329347, 0.0557792954, -2.75526882e-05, 4.03379767e-09, 4.25875743e-13, -1.47067395e+04, 16.6453713] - [21.9525973, 0.021813589, -7.65309052e-06, 1.20870684e-09, -7.09734586e-14, -2.18533662e+04, -84.0830581] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET35O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [5.06760022, 0.0502578503, -1.94194905e-05, -1.51329527e-09, 1.78606654e-12, -1.56444688e+04, 9.43115563] - [22.1267316, 0.0207807343, -7.10781913e-06, 1.10443414e-09, -6.41427981e-14, -2.24246132e+04, -85.5639331] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET36O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1545.0, 5000.0] data: - [4.29576151, 0.0485756312, -1.64732e-05, -2.74867789e-09, 1.91261829e-12, -1.3335041e+04, 15.1612287] - [20.2152009, 0.0228410853, -7.90817561e-06, 1.2381612e-09, -7.22687091e-14, -1.99296648e+04, -74.2679659] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET43O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [1.76689193, 0.067945975, -4.35183002e-05, 1.26903552e-08, -1.29669157e-12, -1.39819379e+04, 23.7592523] - [24.4746788, 0.0200440101, -7.1289824e-06, 1.13619414e-09, -6.7137132e-14, -2.23391335e+04, -99.9526847] note: '\COMMENT: DONG 1015, COPIED FROM NC6D1KET45O 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET45O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [1.76689193, 0.067945975, -4.35183002e-05, 1.26903552e-08, -1.29669157e-12, -1.39819379e+04, 23.7592523] - [24.4746788, 0.0200440101, -7.1289824e-06, 1.13619414e-09, -6.7137132e-14, -2.23391335e+04, -99.9526847] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET46O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1502.0, 5000.0] data: - [2.89197921, 0.0576630374, -2.49833814e-05, 1.12274041e-10, 1.62758638e-12, -1.27021771e+04, 19.5906577] - [23.8633488, 0.0204701125, -7.25619181e-06, 1.15406049e-09, -6.80991715e-14, -2.10034676e+04, -96.9571984] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET53O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1658.0, 5000.0] data: - [4.21209578, 0.0569392216, -3.59305178e-05, 1.10130267e-08, -1.27399181e-12, -1.59865499e+04, 13.5415588] - [18.9715667, 0.0226908545, -7.66166084e-06, 1.1850464e-09, -6.87335366e-14, -2.07849057e+04, -65.2927731] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET54O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1380.0, 5000.0] data: - [3.69650045, 0.0562794963, -2.90782436e-05, 5.11964979e-09, 1.92234545e-13, -1.51485078e+04, 17.4622893] - [21.6160717, 0.0217982072, -7.58013084e-06, 1.19019291e-09, -6.96046628e-14, -2.20524207e+04, -81.299942] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET56O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [5.44592202, 0.0471329752, -1.51652841e-05, -2.28005443e-09, 1.44179909e-12, -1.31580565e+04, 9.53046175] - [18.6658424, 0.0267188, -9.92603572e-06, 1.63340415e-09, -9.87955694e-14, -1.85099984e+04, -64.8630541] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET63O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [4.28406007, 0.0561212459, -3.00795468e-05, 5.57217963e-09, 1.8801274e-13, -1.22538444e+04, 13.3316497] - [22.0951173, 0.0205352103, -6.96157983e-06, 1.07509343e-09, -6.21675019e-14, -1.88721448e+04, -84.1772576] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET64O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1442.0, 5000.0] data: - [3.94678629, 0.0579439888, -3.34693029e-05, 7.8392695e-09, -3.2115557e-13, -1.22337565e+04, 14.8263914] - [21.9192279, 0.0204828515, -6.8997192e-06, 1.06093612e-09, -6.11627876e-14, -1.87553812e+04, -83.0124878] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: NC6D1KET65O composition: {C: 6, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [2.90570112, 0.0610528591, -3.49254516e-05, 8.14300999e-09, -3.93309021e-13, -1.13194944e+04, 20.950215] - [22.7745032, 0.0211053111, -7.40692348e-06, 1.17012298e-09, -6.8721485e-14, -1.88099722e+04, -87.9594292] note: '\COMMENT: 15/19' transport: model: gas geometry: nonlinear well-depth: 456.097 diameter: 5.979 polarizability: 12.05 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC6D1Y4-3OR' - name: OVCCCJVO composition: {C: 3, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1316.54, 5000.0] data: - [4.83138139, 0.0129569636, 7.43643425e-06, -1.20615126e-08, 3.66324985e-12, -1.59488305e+04, 7.83587144] - [7.34386412, 0.0148552063, -6.50507974e-06, 1.27661387e-09, -9.26755089e-14, -1.73438596e+04, -7.95216844] note: '\COMMENT: 201902' transport: model: gas geometry: nonlinear well-depth: 360.444 diameter: 5.208 polarizability: 6.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2019-03-28' - name: OVCCCVO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [298.0, 1321.61, 5000.0] data: - [4.04262417, 0.0178698922, 4.1103425e-06, -1.07484585e-08, 3.42929643e-12, -3.44739324e+04, 9.74374892] - [7.16679617, 0.0179512235, -7.76072292e-06, 1.51007235e-09, -1.0897533e-13, -3.60358673e+04, -9.18248622] note: '\COMMENT: 201902' transport: model: gas geometry: nonlinear well-depth: 363.022 diameter: 5.23 polarizability: 6.67 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2019-03-28' - name: P13DE1J composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.265603577, 0.0533899838, -4.46001583e-05, 1.97683938e-08, -3.56869556e-12, 3.69958958e+04, 26.4183705] - [14.3676393, 0.0151875082, -5.11240132e-06, 7.85949902e-10, -4.53096515e-14, 3.2270426e+04, -50.8239841] note: '\COMMENT: 12/13/12 THERM' transport: model: gas geometry: nonlinear well-depth: 350.178 diameter: 5.12 polarizability: 9.06 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WAGNON1@LLNL.GOV, ESTIMATED 2017-02-02' - name: C6H11-1D4O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.74896641, 0.0659595125, -4.28715185e-05, 1.38805462e-08, -1.74690339e-12, -1757.25189, 22.4374197] - [20.2215422, 0.0243935819, -8.22353442e-06, 1.2643591e-09, -7.2859142e-14, -8259.70727, -77.2129963] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-1D6O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.65674953, 0.0636239531, -3.67332362e-05, 9.4398431e-09, -7.26849847e-13, 356.29691, 24.3747538] - [20.4129591, 0.0248384017, -8.51026795e-06, 1.32292012e-09, -7.68252415e-14, -6610.87614, -78.0582419] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D1O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1355.54, 5000.0] data: - [4.95766803, 0.0483459222, -6.48659529e-06, -1.24778078e-08, 4.65485526e-12, -603.348041, 7.15445713] - [13.2783261, 0.0404233788, -1.78221779e-05, 3.5119983e-09, -2.55624601e-13, -4194.02426, -40.8307826] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D5O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.54000411, 0.0612908043, -3.59176813e-05, 9.70008242e-09, -8.53771601e-13, -3167.82333, 18.3891887] - [19.8339795, 0.0246335527, -8.2884842e-06, 1.2727869e-09, -7.32851452e-14, -9472.74334, -75.6901783] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-2D6O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [2.70082133, 0.0578441974, -2.8998018e-05, 5.19918235e-09, 1.16017596e-13, -1087.09477, 19.1870295] - [19.5292766, 0.0255039957, -8.72047811e-06, 1.35366557e-09, -7.85302933e-14, -7598.24209, -73.6136387] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-3D1O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [2.34238003, 0.05794521, -2.86377646e-05, 4.84570137e-09, 2.08901971e-13, -952.014318, 21.1357667] - [19.2747614, 0.0256242111, -8.74228366e-06, 1.35514342e-09, -7.85422e-14, -7519.01058, -72.3056917] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: C6H11-3D2O composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1373.3, 5000.0] data: - [1.48162469, 0.0671958854, -4.6921481e-05, 1.75318962e-08, -2.73011366e-12, -2981.78299, 23.4346085] - [12.7443019, 0.0357651516, -1.43852018e-05, 2.66235618e-09, -1.85407367e-13, -6163.70438, -34.8805347] note: '\COMMENT: 201908' transport: model: gas geometry: nonlinear well-depth: 541.5 diameter: 5.674 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: AC6H12OOH-AO2' - name: I3C7D1 composition: {C: 7, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.03521687, 0.082358509, -5.64065971e-05, 2.04983697e-08, -3.11118849e-12, -1.15337858e+04, 34.2388638] - [21.0866295, 0.0310814566, -1.05721308e-05, 1.63503532e-09, -9.45995089e-14, -1.93045651e+04, -84.790201] note: '\COMMENT: 2/14/20' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14-1' - name: I3C7D1-3 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-0.536321263, 0.076139148, -4.95194902e-05, 1.67539908e-08, -2.34186414e-12, 4478.68989, 32.4778725] - [20.1497627, 0.029840135, -1.016338e-05, 1.57328426e-09, -9.1087816e-14, -2948.02051, -79.403563] note: '\COMMENT: 2/14/20' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: I3C7D1-3O composition: {C: 7, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [2.1702362, 0.0809544571, -5.15131831e-05, 1.55563926e-08, -1.75593411e-12, -7222.13886, 18.2155766] - [27.495554, 0.0269518124, -9.44434919e-06, 1.49038654e-09, -8.74625111e-14, -1.65197429e+04, -119.607303] note: '\COMMENT: 2/14/20' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C6H111-1 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.405091742, 0.0645823606, -4.46678419e-05, 1.64164847e-08, -2.51356597e-12, 2.15694035e+04, 27.3730849] - [17.6396489, 0.0242147792, -8.19750342e-06, 1.26374532e-09, -7.29547899e-14, 1.55705009e+04, -65.1885447] note: '\COMMENT: 9/ 3/19' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C6H111-2 composition: {C: 6, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.342329581, 0.0632251837, -4.17414625e-05, 1.46638977e-08, -2.18217603e-12, 1.98292126e+04, 28.095572] - [17.3843784, 0.0249587142, -8.56865017e-06, 1.33344337e-09, -7.74840664e-14, 1.36680556e+04, -64.1256465] note: '\COMMENT: 9/ 3/19' transport: model: gas geometry: nonlinear well-depth: 482.473 diameter: 5.307 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H11' - name: C7H15OOH-1 composition: {C: 7, H: 16, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.429205069, 0.100472876, -7.23219164e-05, 2.88679013e-08, -5.17263373e-12, -3.5776391e+04, 37.3569313] - [27.9204752, 0.0347496458, -1.1962756e-05, 1.86536439e-09, -1.08554328e-13, -4.57796189e+04, -115.319278] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2' - name: C7H15OOH-2 composition: {C: 7, H: 16, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.0179011616, 0.102158612, -7.6719601e-05, 3.16904721e-08, -5.71722076e-12, -3.79742529e+04, 33.3410621] - [28.3104576, 0.0339515981, -1.15841285e-05, 1.79549391e-09, -1.04049983e-13, -4.76448628e+04, -118.006547] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2' - name: C7H15OOH-3 composition: {C: 7, H: 16, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.0179011616, 0.102158612, -7.6719601e-05, 3.16904721e-08, -5.71722076e-12, -3.79742529e+04, 33.3410621] - [28.3104576, 0.0339515981, -1.15841285e-05, 1.79549391e-09, -1.04049983e-13, -4.76448628e+04, -118.006547] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2' - name: C7H15OOH-4 composition: {C: 7, H: 16, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.0179011616, 0.102158612, -7.6719601e-05, 3.16904721e-08, -5.71722076e-12, -3.79742529e+04, 32.6515805] - [28.3104576, 0.0339515981, -1.15841285e-05, 1.79549391e-09, -1.04049983e-13, -4.76448628e+04, -118.696028] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2' - name: C7H15-1O2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.40246087, 0.0943125327, -6.68028608e-05, 2.63371564e-08, -4.70059988e-12, -1.91010248e+04, 33.9896703] - [26.9033908, 0.0334773175, -1.1520457e-05, 1.79592321e-09, -1.04493268e-13, -2.85231793e+04, -108.963602] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H15O2-1' - name: C7H15-2O2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.808613223, 0.0961927123, -7.15766575e-05, 2.94370871e-08, -5.31496996e-12, -2.12925096e+04, 30.163575] - [27.2644843, 0.0326945656, -1.1145017e-05, 1.72632915e-09, -9.9995953e-14, -3.03734169e+04, -111.476731] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H15O2-1' - name: C7H15-3O2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.808613223, 0.0961927123, -7.15766575e-05, 2.94370871e-08, -5.31496996e-12, -2.12925096e+04, 30.163575] - [27.2644843, 0.0326945656, -1.1145017e-05, 1.72632915e-09, -9.9995953e-14, -3.03734169e+04, -111.476731] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H15O2-1' - name: C7H15-4O2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.808613223, 0.0961927123, -7.15766575e-05, 2.94370871e-08, -5.31496996e-12, -2.12925096e+04, 29.4740934] - [27.2644843, 0.0326945656, -1.1145017e-05, 1.72632915e-09, -9.9995953e-14, -3.03734169e+04, -112.166213] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H15O2-1' - name: C7H15-1O composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.817220895, 0.0856467552, -5.44307641e-05, 1.79129936e-08, -2.57422793e-12, -1.78511997e+04, 29.392185] - [25.4635504, 0.0322254199, -1.10128382e-05, 1.70895056e-09, -9.91208953e-14, -2.68160628e+04, -104.466926] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H15-2O composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.978967986, 0.0871264283, -5.90087171e-05, 2.13766715e-08, -3.382358e-12, -1.99593932e+04, 27.2477032] - [25.1497576, 0.0320423962, -1.08501319e-05, 1.67316908e-09, -9.66167291e-14, -2.84762571e+04, -103.062254] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H15-3O composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.978967986, 0.0871264283, -5.90087171e-05, 2.13766715e-08, -3.382358e-12, -1.99593932e+04, 27.2477032] - [25.1497576, 0.0320423962, -1.08501319e-05, 1.67316908e-09, -9.66167291e-14, -2.84762571e+04, -103.062254] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H15-4O composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.978967986, 0.0871264283, -5.90087171e-05, 2.13766715e-08, -3.382358e-12, -1.99593932e+04, 26.5582216] - [25.1497576, 0.0320423962, -1.08501319e-05, 1.67316908e-09, -9.66167291e-14, -2.84762571e+04, -103.751735] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OOH1-2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [1.64236812, 0.0900550567, -6.245387e-05, 2.42024242e-08, -4.28578138e-12, -1.26827621e+04, 29.8058804] - [26.7171408, 0.0331297539, -1.13820614e-05, 1.77234804e-09, -1.03039297e-13, -2.16716399e+04, -105.697488] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-3 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.34001094, 0.0873284732, -5.59280862e-05, 1.88791679e-08, -2.83038847e-12, -1.27105293e+04, 32.694387] - [26.124711, 0.033310184, -1.1374881e-05, 1.76415357e-09, -1.02280823e-13, -2.17197412e+04, -101.853697] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-4 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.34001094, 0.0873284732, -5.59280862e-05, 1.88791679e-08, -2.83038847e-12, -1.27105293e+04, 32.694387] - [26.124711, 0.033310184, -1.1374881e-05, 1.76415357e-09, -1.02280823e-13, -2.17197412e+04, -101.853697] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-5 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [1.34001094, 0.0873284732, -5.59280862e-05, 1.88791679e-08, -2.83038847e-12, -1.27105293e+04, 32.694387] - [26.124711, 0.033310184, -1.1374881e-05, 1.76415357e-09, -1.02280823e-13, -2.17197412e+04, -101.853697] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-1 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.900366378, 0.0972314622, -7.35119825e-05, 3.04465308e-08, -5.48556605e-12, -1.33840698e+04, 31.4316769] - [27.9788938, 0.0317340951, -1.08300553e-05, 1.67892063e-09, -9.73081404e-14, -2.26071138e+04, -113.32542] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-3 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.99233496, 0.0922416517, -6.78724263e-05, 2.77737149e-08, -5.01390045e-12, -1.4866295e+04, 26.2332704] - [27.0174196, 0.0323668637, -1.10064699e-05, 1.70200278e-09, -9.84688459e-14, -2.34855179e+04, -107.831925] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-4 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.71467794, 0.0895077816, -6.14413403e-05, 2.25712787e-08, -3.60156107e-12, -1.49004822e+04, 28.9864521] - [26.4783436, 0.0324715176, -1.09678712e-05, 1.68846547e-09, -9.73849101e-14, -2.35538815e+04, -104.285004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-5 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.71467794, 0.0895077816, -6.14413403e-05, 2.25712787e-08, -3.60156107e-12, -1.49004822e+04, 28.9864521] - [26.4783436, 0.0324715176, -1.09678712e-05, 1.68846547e-09, -9.73849101e-14, -2.35538815e+04, -104.285004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-6 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.71467794, 0.0895077816, -6.14413403e-05, 2.25712787e-08, -3.60156107e-12, -1.49004822e+04, 28.9864521] - [26.4783436, 0.0324715176, -1.09678712e-05, 1.68846547e-09, -9.73849101e-14, -2.35538815e+04, -104.285004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-1 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.391465979, 0.0986344014, -7.54623137e-05, 3.16607522e-08, -5.75926705e-12, -1.32545704e+04, 33.8786892] - [27.7319787, 0.0319075024, -1.08816708e-05, 1.68610984e-09, -9.76912162e-14, -2.25109048e+04, -112.074148] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.99233496, 0.0922416517, -6.78724263e-05, 2.77737149e-08, -5.01390045e-12, -1.4866295e+04, 26.2332704] - [27.0174196, 0.0323668637, -1.10064699e-05, 1.70200278e-09, -9.84688459e-14, -2.34855179e+04, -107.831925] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-4 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.99233496, 0.0922416517, -6.78724263e-05, 2.77737149e-08, -5.01390045e-12, -1.4866295e+04, 26.2332704] - [27.0174196, 0.0323668637, -1.10064699e-05, 1.70200278e-09, -9.84688459e-14, -2.34855179e+04, -107.831925] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-5 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.71467794, 0.0895077816, -6.14413403e-05, 2.25712787e-08, -3.60156107e-12, -1.49004822e+04, 28.9864521] - [26.4783436, 0.0324715176, -1.09678712e-05, 1.68846547e-09, -9.73849101e-14, -2.35538815e+04, -104.285004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-6 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.71467794, 0.0895077816, -6.14413403e-05, 2.25712787e-08, -3.60156107e-12, -1.49004822e+04, 28.9864521] - [26.4783436, 0.0324715176, -1.09678712e-05, 1.68846547e-09, -9.73849101e-14, -2.35538815e+04, -104.285004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-7 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.391465979, 0.0986344014, -7.54623137e-05, 3.16607522e-08, -5.75926705e-12, -1.32545704e+04, 33.8786892] - [27.7319787, 0.0319075024, -1.08816708e-05, 1.68610984e-09, -9.76912162e-14, -2.25109048e+04, -112.074148] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH4-1 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.391465979, 0.0986344014, -7.54623137e-05, 3.16607522e-08, -5.75926705e-12, -1.32545704e+04, 33.8786892] - [27.7319787, 0.0319075024, -1.08816708e-05, 1.68610984e-09, -9.76912162e-14, -2.25109048e+04, -112.074148] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH4-2 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.71467794, 0.0895077816, -6.14413403e-05, 2.25712787e-08, -3.60156107e-12, -1.49004822e+04, 28.9864521] - [26.4783436, 0.0324715176, -1.09678712e-05, 1.68846547e-09, -9.73849101e-14, -2.35538815e+04, -104.285004] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH4-3 composition: {C: 7, H: 15, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.99233496, 0.0922416517, -6.78724263e-05, 2.77737149e-08, -5.01390045e-12, -1.4866295e+04, 26.2332704] - [27.0174196, 0.0323668637, -1.10064699e-05, 1.70200278e-09, -9.84688459e-14, -2.34855179e+04, -107.831925] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O1-2 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-5.61842802, 0.105633604, -8.36547861e-05, 3.49948353e-08, -6.11084015e-12, -2.35246952e+04, 56.5553051] - [24.3145945, 0.0305362342, -1.03132608e-05, 1.58780422e-09, -9.15904778e-14, -3.33090376e+04, -102.24929] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O1-3 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-9.42115571, 0.118186502, -1.00867339e-04, 4.58291555e-08, -8.62864412e-12, -2.36926499e+04, 73.880233] - [23.2391552, 0.0318991975, -1.07865989e-05, 1.66184086e-09, -9.5901993e-14, -3.40093173e+04, -97.9918657] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O1-4 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-11.4698896, 0.122625721, -1.0432377e-04, 4.70940518e-08, -8.80228873e-12, -3.33315321e+04, 83.3506972] - [22.6496238, 0.0328076656, -1.10970702e-05, 1.71006751e-09, -9.87026466e-14, -4.412373e+04, -96.2834167] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O1-5 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1429.0, 5000.0] data: - [-9.47419265, 0.11451927, -9.17504022e-05, 3.83345074e-08, -6.56104996e-12, -3.58050689e+04, 69.2103193] - [22.6509224, 0.0323685081, -1.07631924e-05, 1.6396008e-09, -9.38766936e-14, -4.60634215e+04, -100.515204] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O2-3 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-5.60247796, 0.108173199, -8.8755996e-05, 3.82452081e-08, -6.78948157e-12, -2.56315482e+04, 54.9503791] - [24.7276035, 0.0297928117, -9.97261716e-06, 1.52606375e-09, -8.76548896e-14, -3.52851624e+04, -105.093464] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O2-4 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-9.20615505, 0.119797975, -1.04719456e-04, 4.83329059e-08, -9.13809234e-12, -2.58272407e+04, 71.3686498] - [23.5365148, 0.0312183029, -1.04591524e-05, 1.60125267e-09, -9.1995688e-14, -3.59249999e+04, -100.134247] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O2-5 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-11.2523272, 0.124247081, -1.08220557e-04, 4.96234378e-08, -9.31395119e-12, -3.54669822e+04, 80.8233303] - [22.9362709, 0.0321249586, -1.0766656e-05, 1.64877736e-09, -9.47459639e-14, -4.60309378e+04, -98.3538121] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O2-6 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [-12.2181207, 0.127692948, -1.1109636e-04, 5.08097757e-08, -9.53031918e-12, -3.74529521e+04, 80.0264032] - [23.3853289, 0.0324477746, -1.09392447e-05, 1.6820518e-09, -9.69385365e-14, -4.85326221e+04, -106.828147] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O3-4 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-5.60247796, 0.108173199, -8.8755996e-05, 3.82452081e-08, -6.78948157e-12, -2.56315482e+04, 54.9503791] - [24.7276035, 0.0297928117, -9.97261716e-06, 1.52606375e-09, -8.76548896e-14, -3.52851624e+04, -105.093464] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14O3-5 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-9.20615505, 0.119797975, -1.04719456e-04, 4.83329059e-08, -9.13809234e-12, -2.58272407e+04, 70.6791682] - [23.5365148, 0.0312183029, -1.04591524e-05, 1.60125267e-09, -9.1995688e-14, -3.59249999e+04, -100.823729] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-2O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-3O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-4O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH1-5O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-1O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-3O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-4O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-5O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH2-6O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-1O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-2O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-4O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-5O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-6O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH3-7O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH4-1O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.00039358, 0.104369101, -7.33681283e-05, 2.65847553e-08, -4.12219841e-12, -3.13562547e+04, 30.3635034] - [33.9461015, 0.0320348143, -1.10936268e-05, 1.73715155e-09, -1.01404253e-13, -4.26143761e+04, -141.953779] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH4-2O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14OOH4-3O2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [1.65563068, 0.108044846, -8.57677023e-05, 3.7243643e-08, -6.93760371e-12, -3.33501345e+04, 30.5571617] - [31.5622698, 0.033297903, -1.1355684e-05, 1.75955945e-09, -1.01947462e-13, -4.33034635e+04, -128.480249] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H13Q12-3 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q12-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q12-5 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q12-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q13-2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q13-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q13-5 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q13-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q13-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.57028647, 0.106939877, -7.75018583e-05, 2.90005207e-08, -4.6190982e-12, -2.33183502e+04, 34.1183774] - [34.4248733, 0.0312441717, -1.08303079e-05, 1.69706292e-09, -9.91120837e-14, -3.47548987e+04, -142.619289] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q14-2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q14-3 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q14-5 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q14-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q14-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.57028647, 0.106939877, -7.75018583e-05, 2.90005207e-08, -4.6190982e-12, -2.33183502e+04, 34.1183774] - [34.4248733, 0.0312441717, -1.08303079e-05, 1.69706292e-09, -9.91120837e-14, -3.47548987e+04, -142.619289] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q15-2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q15-3 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [3.24561922, 0.0996062027, -7.25266393e-05, 2.82533044e-08, -4.73323671e-12, -2.50843965e+04, 27.0233297] - [31.3693154, 0.0329404356, -1.12115259e-05, 1.7349281e-09, -1.0042841e-13, -3.47230326e+04, -123.661736] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q15-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q15-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.10449581, 0.102125183, -7.55645602e-05, 3.08522172e-08, -5.5869619e-12, -2.46427364e+04, 32.2889705] - [31.1104496, 0.0337811838, -1.16385576e-05, 1.81582953e-09, -1.05714699e-13, -3.47542812e+04, -123.508215] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q15-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.57028647, 0.106939877, -7.75018583e-05, 2.90005207e-08, -4.6190982e-12, -2.33183502e+04, 34.1183774] - [34.4248733, 0.0312441717, -1.08303079e-05, 1.69706292e-09, -9.91120837e-14, -3.47548987e+04, -142.619289] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q23-1 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.63979441, 0.108352722, -8.63977167e-05, 3.7546466e-08, -6.98978719e-12, -2.53873198e+04, 32.6041804] - [31.9365916, 0.0326878147, -1.11748567e-05, 1.73444372e-09, -1.00611702e-13, -3.54715309e+04, -128.520545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q23-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q23-5 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [3.49165265, 0.102179115, -7.85052414e-05, 3.22006467e-08, -5.56046731e-12, -2.72498561e+04, 23.9494911] - [31.7324687, 0.0320828367, -1.07959105e-05, 1.65770544e-09, -9.54361624e-14, -3.65691282e+04, -126.16577] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q23-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [3.49165265, 0.102179115, -7.85052414e-05, 3.22006467e-08, -5.56046731e-12, -2.72498561e+04, 23.9494911] - [31.7324687, 0.0320828367, -1.07959105e-05, 1.65770544e-09, -9.54361624e-14, -3.65691282e+04, -126.16577] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q23-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.19170509, 0.110320119, -8.94202434e-05, 3.94018831e-08, -7.38865129e-12, -2.52927763e+04, 34.5786552] - [31.8911575, 0.0326442534, -1.11416465e-05, 1.72736491e-09, -1.00122806e-13, -3.54057682e+04, -128.322252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q24-1 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.63979441, 0.108352722, -8.63977167e-05, 3.7546466e-08, -6.98978719e-12, -2.53873198e+04, 32.6041804] - [31.9365916, 0.0326878147, -1.11748567e-05, 1.73444372e-09, -1.00611702e-13, -3.54715309e+04, -128.520545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q24-3 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q24-5 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q24-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [3.49165265, 0.102179115, -7.85052414e-05, 3.22006467e-08, -5.56046731e-12, -2.72498561e+04, 23.9494911] - [31.7324687, 0.0320828367, -1.07959105e-05, 1.65770544e-09, -9.54361624e-14, -3.65691282e+04, -126.16577] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q24-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.19170509, 0.110320119, -8.94202434e-05, 3.94018831e-08, -7.38865129e-12, -2.52927763e+04, 34.5786552] - [31.8911575, 0.0326442534, -1.11416465e-05, 1.72736491e-09, -1.00122806e-13, -3.54057682e+04, -128.322252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q25-1 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.63979441, 0.108352722, -8.63977167e-05, 3.7546466e-08, -6.98978719e-12, -2.53873198e+04, 32.6041804] - [31.9365916, 0.0326878147, -1.11748567e-05, 1.73444372e-09, -1.00611702e-13, -3.54715309e+04, -128.520545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q25-3 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q25-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q25-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q25-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.19170509, 0.110320119, -8.94202434e-05, 3.94018831e-08, -7.38865129e-12, -2.52927763e+04, 34.5786552] - [31.8911575, 0.0326442534, -1.11416465e-05, 1.72736491e-09, -1.00122806e-13, -3.54057682e+04, -128.322252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q26-1 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.63979441, 0.108352722, -8.63977167e-05, 3.7546466e-08, -6.98978719e-12, -2.53873198e+04, 32.6041804] - [31.9365916, 0.0326878147, -1.11748567e-05, 1.73444372e-09, -1.00611702e-13, -3.54715309e+04, -128.520545] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q26-3 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q26-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [3.49165265, 0.102179115, -7.85052414e-05, 3.22006467e-08, -5.56046731e-12, -2.72498561e+04, 23.2600095] - [31.7324687, 0.0320828367, -1.07959105e-05, 1.65770544e-09, -9.54361624e-14, -3.65691282e+04, -126.855252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q34-1 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.19170509, 0.110320119, -8.94202434e-05, 3.94018831e-08, -7.38865129e-12, -2.52927763e+04, 34.5786552] - [31.8911575, 0.0326442534, -1.11416465e-05, 1.72736491e-09, -1.00122806e-13, -3.54057682e+04, -128.322252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q34-2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q34-5 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q34-6 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [3.49165265, 0.102179115, -7.85052414e-05, 3.22006467e-08, -5.56046731e-12, -2.72498561e+04, 23.9494911] - [31.7324687, 0.0320828367, -1.07959105e-05, 1.65770544e-09, -9.54361624e-14, -3.65691282e+04, -126.16577] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q34-7 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.19170509, 0.110320119, -8.94202434e-05, 3.94018831e-08, -7.38865129e-12, -2.52927763e+04, 34.5786552] - [31.8911575, 0.0326442534, -1.11416465e-05, 1.72736491e-09, -1.00122806e-13, -3.54057682e+04, -128.322252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q35-1 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.19170509, 0.110320119, -8.94202434e-05, 3.94018831e-08, -7.38865129e-12, -2.52927763e+04, 34.5786552] - [31.8911575, 0.0326442534, -1.11416465e-05, 1.72736491e-09, -1.00122806e-13, -3.54057682e+04, -128.322252] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q35-2 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 28.4158739] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -126.572628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13Q35-4 composition: {C: 7, H: 15, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.54157154, 0.103386514, -7.8902408e-05, 3.29389588e-08, -5.97256449e-12, -2.68267269e+04, 27.7263923] - [31.545485, 0.03303799, -1.12996215e-05, 1.75433144e-09, -1.01786375e-13, -3.66898425e+04, -127.262109] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7KET12 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-2.54153065, 0.116538398, -9.84333182e-05, 4.42866091e-08, -8.41699556e-12, -4.59507872e+04, 48.999888] - [32.1223692, 0.0288333382, -9.97575694e-06, 1.56155835e-09, -9.11448835e-14, -5.73610147e+04, -134.931581] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET13 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.14586082, 0.0934324147, -6.64847662e-05, 2.4951482e-08, -4.01652641e-12, -4.82333791e+04, 26.2983567] - [29.1813264, 0.0306159792, -1.04267352e-05, 1.61442722e-09, -9.34999392e-14, -5.76042246e+04, -118.968616] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET14 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.14586082, 0.0934324147, -6.64847662e-05, 2.4951482e-08, -4.01652641e-12, -4.82333791e+04, 26.2983567] - [29.1813264, 0.0306159792, -1.04267352e-05, 1.61442722e-09, -9.34999392e-14, -5.76042246e+04, -118.968616] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET15 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.14586082, 0.0934324147, -6.64847662e-05, 2.4951482e-08, -4.01652641e-12, -4.82333791e+04, 26.2983567] - [29.1813264, 0.0306159792, -1.04267352e-05, 1.61442722e-09, -9.34999392e-14, -5.76042246e+04, -118.968616] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET21 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-1.24909683, 0.107822831, -8.46540847e-05, 3.47345662e-08, -6.00258604e-12, -4.76683062e+04, 44.134461] - [31.4444661, 0.0282938404, -9.56190743e-06, 1.47466499e-09, -8.52261942e-14, -5.86073799e+04, -130.216202] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET23 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-1.7582651, 0.112253804, -9.38812073e-05, 4.18282463e-08, -7.84946297e-12, -4.97889649e+04, 45.456665] - [31.2382757, 0.0285248727, -9.65119985e-06, 1.48938978e-09, -8.61088842e-14, -6.05813455e+04, -129.462003] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET24 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.84817697, 0.0897873099, -6.35069606e-05, 2.38990744e-08, -3.84381766e-12, -5.20645189e+04, 23.0840508] - [27.8320035, 0.0310208344, -1.04056155e-05, 1.59462341e-09, -9.16859524e-14, -6.0635539e+04, -110.873135] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET25 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.84817697, 0.0897873099, -6.35069606e-05, 2.38990744e-08, -3.84381766e-12, -5.20645189e+04, 23.0840508] - [27.8320035, 0.0310208344, -1.04056155e-05, 1.59462341e-09, -9.16859524e-14, -6.0635539e+04, -110.873135] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET26 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.84817697, 0.0897873099, -6.35069606e-05, 2.38990744e-08, -3.84381766e-12, -5.20645189e+04, 23.0840508] - [27.8320035, 0.0310208344, -1.04056155e-05, 1.59462341e-09, -9.16859524e-14, -6.0635539e+04, -110.873135] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET31 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.21540507, 0.0819460948, -4.66943906e-05, 1.16261014e-08, -8.58152125e-13, -4.9983427e+04, 23.2484039] - [27.9601586, 0.031105837, -1.04861877e-05, 1.61318565e-09, -9.30289704e-14, -5.91276634e+04, -111.892242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET32 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-0.798988311, 0.105751041, -8.16753052e-05, 3.29803249e-08, -5.63400718e-12, -4.9932743e+04, 40.8873086] - [31.3654946, 0.028382537, -9.59763655e-06, 1.48080243e-09, -8.56069968e-14, -6.07849065e+04, -130.956851] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET34 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-0.798988311, 0.105751041, -8.16753052e-05, 3.29803249e-08, -5.63400718e-12, -4.9932743e+04, 40.8873086] - [31.3654946, 0.028382537, -9.59763655e-06, 1.48080243e-09, -8.56069968e-14, -6.07849065e+04, -130.956851] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET35 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [3.69633459, 0.0834371374, -5.08133956e-05, 1.41965151e-08, -1.31932954e-12, -5.21847311e+04, 19.0875191] - [28.4100629, 0.0301275691, -1.00222243e-05, 1.52798696e-09, -8.75629841e-14, -6.10089943e+04, -114.881814] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET36 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [3.69633459, 0.0834371374, -5.08133956e-05, 1.41965151e-08, -1.31932954e-12, -5.21847311e+04, 19.0875191] - [28.4100629, 0.0301275691, -1.00222243e-05, 1.52798696e-09, -8.75629841e-14, -6.10089943e+04, -114.881814] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET37 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.21540507, 0.0819460948, -4.66943906e-05, 1.16261014e-08, -8.58152125e-13, -4.9983427e+04, 23.2484039] - [27.9601586, 0.031105837, -1.04861877e-05, 1.61318565e-09, -9.30289704e-14, -5.91276634e+04, -111.892242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET41 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [3.21540507, 0.0819460948, -4.66943906e-05, 1.16261014e-08, -8.58152125e-13, -4.9983427e+04, 23.2484039] - [27.9601586, 0.031105837, -1.04861877e-05, 1.61318565e-09, -9.30289704e-14, -5.91276634e+04, -111.892242] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET42 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [3.69633459, 0.0834371374, -5.08133956e-05, 1.41965151e-08, -1.31932954e-12, -5.21847311e+04, 19.0875191] - [28.4100629, 0.0301275691, -1.00222243e-05, 1.52798696e-09, -8.75629841e-14, -6.10089943e+04, -114.881814] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET43 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-0.798988311, 0.105751041, -8.16753052e-05, 3.29803249e-08, -5.63400718e-12, -4.9932743e+04, 40.8873086] - [31.3654946, 0.028382537, -9.59763655e-06, 1.48080243e-09, -8.56069968e-14, -6.07849065e+04, -130.956851] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7H13-1D3OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.616629216, 0.0897983514, -6.24410276e-05, 2.25115951e-08, -3.32252921e-12, -2.15425541e+04, 33.2424505] - [25.679073, 0.0315450537, -1.07595875e-05, 1.66728973e-09, -9.66027177e-14, -3.0264125e+04, -101.441377] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-1D4OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.348171104, 0.0954836456, -7.48988349e-05, 3.26247531e-08, -6.15776437e-12, -2.26905909e+04, 32.1382141] - [26.2370667, 0.0310385186, -1.0576923e-05, 1.63789319e-09, -9.4853474e-14, -3.13737068e+04, -105.699303] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-1D5OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.348171104, 0.0954836456, -7.48988349e-05, 3.26247531e-08, -6.15776437e-12, -2.26905909e+04, 32.1382141] - [26.2370667, 0.0310385186, -1.0576923e-05, 1.63789319e-09, -9.4853474e-14, -3.13737068e+04, -105.699303] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-1D6OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.348171104, 0.0954836456, -7.48988349e-05, 3.26247531e-08, -6.15776437e-12, -2.26905909e+04, 32.1382141] - [26.2370667, 0.0310385186, -1.0576923e-05, 1.63789319e-09, -9.4853474e-14, -3.13737068e+04, -105.699303] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-2D1OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.538191629, 0.0936433962, -6.75491939e-05, 2.55200119e-08, -3.97120274e-12, -2.06603024e+04, 38.8624004] - [25.5746763, 0.0316454501, -1.07977226e-05, 1.67367877e-09, -9.69946254e-14, -2.96342794e+04, -101.03382] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-2D4OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.538191629, 0.0936433962, -6.75491939e-05, 2.55200119e-08, -3.97120274e-12, -2.06603024e+04, 39.5518821] - [25.5746763, 0.0316454501, -1.07977226e-05, 1.67367877e-09, -9.69946254e-14, -2.96342794e+04, -100.344338] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-2D5OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.1775757, 0.0906260304, -6.75158356e-05, 2.80148611e-08, -5.11926477e-12, -2.41072298e+04, 27.9120938] - [25.7999207, 0.0313359785, -1.06638378e-05, 1.64987512e-09, -9.54885493e-14, -3.25577715e+04, -103.876321] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-2D6OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.1775757, 0.0906260304, -6.75158356e-05, 2.80148611e-08, -5.11926477e-12, -2.41072298e+04, 27.9120938] - [25.7999207, 0.0313359785, -1.06638378e-05, 1.64987512e-09, -9.54885493e-14, -3.25577715e+04, -103.876321] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-2D7OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [0.783359279, 0.0885745792, -6.23509097e-05, 2.46568713e-08, -4.45264663e-12, -2.19146605e+04, 31.7060432] - [25.4707867, 0.0321318886, -1.10527598e-05, 1.7225076e-09, -1.00200663e-13, -3.07394653e+04, -101.590508] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-3D1OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.448535699, 0.0886422158, -6.20812732e-05, 2.44746946e-08, -4.4229564e-12, -2.17846443e+04, 33.5328131] - [25.1298151, 0.0324123329, -1.11475843e-05, 1.73711843e-09, -1.01043971e-13, -3.06321839e+04, -99.8106296] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-3D2OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-2.66639036, 0.10675332, -8.65090687e-05, 3.76242479e-08, -6.97132312e-12, -2.17668058e+04, 45.2749101] - [28.5979916, 0.0290024472, -9.88429804e-06, 1.53207421e-09, -8.88244781e-14, -3.21674291e+04, -121.050081] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-3D5OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-2.66639036, 0.10675332, -8.65090687e-05, 3.76242479e-08, -6.97132312e-12, -2.17668058e+04, 45.2749101] - [28.5979916, 0.0290024472, -9.88429804e-06, 1.53207421e-09, -8.88244781e-14, -3.21674291e+04, -121.050081] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-3D6OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [0.798383277, 0.0908514534, -6.74402718e-05, 2.79365474e-08, -5.11012471e-12, -2.39694791e+04, 29.952364] - [25.4729557, 0.0316019436, -1.07532892e-05, 1.66362284e-09, -9.62810785e-14, -3.24596684e+04, -102.184109] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13-3D7OOH composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.448535699, 0.0886422158, -6.20812732e-05, 2.44746946e-08, -4.4229564e-12, -2.17846443e+04, 33.5328131] - [25.1298151, 0.0324123329, -1.11475843e-05, 1.73711843e-09, -1.01043971e-13, -3.06321839e+04, -99.8106296] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O12-3OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-2.54013197, 0.112033342, -8.88115912e-05, 3.59580043e-08, -5.92553928e-12, -3.6072423e+04, 45.5167968] - [30.6568109, 0.0292778514, -9.86078739e-06, 1.51586516e-09, -8.73673279e-14, -4.68630301e+04, -130.587423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O12-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-2.54013197, 0.112033342, -8.88115912e-05, 3.59580043e-08, -5.92553928e-12, -3.6072423e+04, 45.5167968] - [30.6568109, 0.0292778514, -9.86078739e-06, 1.51586516e-09, -8.73673279e-14, -4.68630301e+04, -130.587423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O12-5OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-2.54013197, 0.112033342, -8.88115912e-05, 3.59580043e-08, -5.92553928e-12, -3.6072423e+04, 45.5167968] - [30.6568109, 0.0292778514, -9.86078739e-06, 1.51586516e-09, -8.73673279e-14, -4.68630301e+04, -130.587423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O12-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1423.0, 5000.0] data: - [-2.54013197, 0.112033342, -8.88115912e-05, 3.59580043e-08, -5.92553928e-12, -3.6072423e+04, 45.5167968] - [30.6568109, 0.0292778514, -9.86078739e-06, 1.51586516e-09, -8.73673279e-14, -4.68630301e+04, -130.587423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O13-2OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-5.37725366, 0.11991092, -9.84790064e-05, 4.17091717e-08, -7.21884796e-12, -3.6377684e+04, 58.4410982] - [29.5844365, 0.0305756089, -1.0298495e-05, 1.58302884e-09, -9.12273949e-14, -4.75608926e+04, -126.320134] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O13-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-5.37725366, 0.11991092, -9.84790064e-05, 4.17091717e-08, -7.21884796e-12, -3.6377684e+04, 58.4410982] - [29.5844365, 0.0305756089, -1.0298495e-05, 1.58302884e-09, -9.12273949e-14, -4.75608926e+04, -126.320134] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O13-5OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-5.37725366, 0.11991092, -9.84790064e-05, 4.17091717e-08, -7.21884796e-12, -3.6377684e+04, 58.4410982] - [29.5844365, 0.0305756089, -1.0298495e-05, 1.58302884e-09, -9.12273949e-14, -4.75608926e+04, -126.320134] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O13-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-5.37725366, 0.11991092, -9.84790064e-05, 4.17091717e-08, -7.21884796e-12, -3.6377684e+04, 58.4410982] - [29.5844365, 0.0305756089, -1.0298495e-05, 1.58302884e-09, -9.12273949e-14, -4.75608926e+04, -126.320134] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O13-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-6.26220494, 0.1185153, -9.16012566e-05, 3.55828178e-08, -5.56809928e-12, -3.40781211e+04, 64.776724] - [29.7373561, 0.0306836196, -1.03914057e-05, 1.60356739e-09, -9.2675059e-14, -4.59383766e+04, -126.812509] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O14-2OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-7.68370458, 0.12565039, -1.04193242e-04, 4.45489815e-08, -7.77619524e-12, -4.59804979e+04, 69.0794762] - [28.9220143, 0.0315527403, -1.06334605e-05, 1.63510994e-09, -9.42520946e-14, -5.76374152e+04, -124.178413] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O14-3OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-7.68370458, 0.12565039, -1.04193242e-04, 4.45489815e-08, -7.77619524e-12, -4.59804979e+04, 69.0794762] - [28.9220143, 0.0315527403, -1.06334605e-05, 1.63510994e-09, -9.42520946e-14, -5.76374152e+04, -124.178413] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O14-5OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-7.68370458, 0.12565039, -1.04193242e-04, 4.45489815e-08, -7.77619524e-12, -4.59804979e+04, 69.0794762] - [28.9220143, 0.0315527403, -1.06334605e-05, 1.63510994e-09, -9.42520946e-14, -5.76374152e+04, -124.178413] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O14-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-7.68370458, 0.12565039, -1.04193242e-04, 4.45489815e-08, -7.77619524e-12, -4.59804979e+04, 69.0794762] - [28.9220143, 0.0315527403, -1.06334605e-05, 1.63510994e-09, -9.42520946e-14, -5.76374152e+04, -124.178413] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O14-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [-9.93481892, 0.132993536, -1.15684188e-04, 5.27532307e-08, -9.88446862e-12, -4.35262038e+04, 81.29101] - [27.8208253, 0.0328577038, -1.11593341e-05, 1.72461553e-09, -9.97496498e-14, -5.53734234e+04, -117.186731] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O15-2OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.0747362, 0.136591919, -1.20329652e-04, 5.51068572e-08, -1.03028647e-11, -4.77749246e+04, 75.3689292] - [28.978326, 0.0322434242, -1.093666e-05, 1.68885807e-09, -9.76309782e-14, -5.99204073e+04, -129.599024] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O15-3OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.0747362, 0.136591919, -1.20329652e-04, 5.51068572e-08, -1.03028647e-11, -4.77749246e+04, 75.3689292] - [28.978326, 0.0322434242, -1.093666e-05, 1.68885807e-09, -9.76309782e-14, -5.99204073e+04, -129.599024] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O15-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.0747362, 0.136591919, -1.20329652e-04, 5.51068572e-08, -1.03028647e-11, -4.77749246e+04, 75.3689292] - [28.978326, 0.0322434242, -1.093666e-05, 1.68885807e-09, -9.76309782e-14, -5.99204073e+04, -129.599024] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O15-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.0747362, 0.136591919, -1.20329652e-04, 5.51068572e-08, -1.03028647e-11, -4.77749246e+04, 75.3689292] - [28.978326, 0.0322434242, -1.093666e-05, 1.68885807e-09, -9.76309782e-14, -5.99204073e+04, -129.599024] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O15-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [-8.50235673, 0.126981493, -1.06226584e-04, 4.60286401e-08, -8.12720164e-12, -4.5901158e+04, 69.8567646] - [27.706846, 0.0325453847, -1.08747736e-05, 1.66236264e-09, -9.54208828e-14, -5.72917899e+04, -120.818538] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O23-1OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.77951021, 0.117040831, -9.73160358e-05, 4.19439329e-08, -7.40419561e-12, -3.58664705e+04, 51.5945942] - [30.0568523, 0.0297967943, -1.00386897e-05, 1.54327355e-09, -8.89410623e-14, -4.66357543e+04, -126.986301] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O23-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-2.59135773, 0.114752284, -9.38565595e-05, 3.90462018e-08, -6.55322795e-12, -3.81674194e+04, 44.2399715] - [31.2297761, 0.0284059813, -9.47956084e-06, 1.44833421e-09, -8.31213006e-14, -4.89250462e+04, -134.397042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O23-5OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-2.59135773, 0.114752284, -9.38565595e-05, 3.90462018e-08, -6.55322795e-12, -3.81674194e+04, 44.2399715] - [31.2297761, 0.0284059813, -9.47956084e-06, 1.44833421e-09, -8.31213006e-14, -4.89250462e+04, -134.397042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O23-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-2.59135773, 0.114752284, -9.38565595e-05, 3.90462018e-08, -6.55322795e-12, -3.81674194e+04, 44.2399715] - [31.2297761, 0.0284059813, -9.47956084e-06, 1.44833421e-09, -8.31213006e-14, -4.89250462e+04, -134.397042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O23-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.77951021, 0.117040831, -9.73160358e-05, 4.19439329e-08, -7.40419561e-12, -3.58664705e+04, 51.5945942] - [30.0568523, 0.0297967943, -1.00386897e-05, 1.54327355e-09, -8.89410623e-14, -4.66357543e+04, -126.986301] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O24-1OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-5.99545987, 0.121948784, -1.01860514e-04, 4.41275518e-08, -7.82766755e-12, -3.62635796e+04, 61.667152] - [29.1867544, 0.0309303975, -1.0423099e-05, 1.60259046e-09, -9.23672529e-14, -4.74349115e+04, -123.916562] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O24-3OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-5.39209768, 0.12252467, -1.03537379e-04, 4.48727529e-08, -7.87166844e-12, -3.84788709e+04, 56.9883268] - [30.08474, 0.0297514366, -9.93001694e-06, 1.51705678e-09, -8.70533351e-14, -4.95829219e+04, -129.686992] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O24-5OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-5.39209768, 0.12252467, -1.03537379e-04, 4.48727529e-08, -7.87166844e-12, -3.84788709e+04, 56.9883268] - [30.08474, 0.0297514366, -9.93001694e-06, 1.51705678e-09, -8.70533351e-14, -4.95829219e+04, -129.686992] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O24-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-5.39209768, 0.12252467, -1.03537379e-04, 4.48727529e-08, -7.87166844e-12, -3.84788709e+04, 56.9883268] - [30.08474, 0.0297514366, -9.93001694e-06, 1.51705678e-09, -8.70533351e-14, -4.95829219e+04, -129.686992] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O24-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-5.99545987, 0.121948784, -1.01860514e-04, 4.41275518e-08, -7.82766755e-12, -3.62635796e+04, 61.667152] - [29.1867544, 0.0309303975, -1.0423099e-05, 1.60259046e-09, -9.23672529e-14, -4.74349115e+04, -123.916562] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O25-1OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-9.79420817, 0.134929295, -1.20019024e-04, 5.55767647e-08, -1.04722372e-11, -4.5649357e+04, 79.1304092] - [28.1263101, 0.0321834697, -1.08370884e-05, 1.66513411e-09, -9.59194966e-14, -5.72967922e+04, -119.382843] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O25-3OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-7.70847081, 0.128350841, -1.09478107e-04, 4.78888552e-08, -8.47252058e-12, -4.80809063e+04, 67.6659851] - [29.3895989, 0.0307437385, -1.0267248e-05, 1.56916906e-09, -9.00663946e-14, -5.96392723e+04, -127.341021] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O25-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-7.70847081, 0.128350841, -1.09478107e-04, 4.78888552e-08, -8.47252058e-12, -4.80809063e+04, 67.6659851] - [29.3895989, 0.0307437385, -1.0267248e-05, 1.56916906e-09, -9.00663946e-14, -5.96392723e+04, -127.341021] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O25-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-7.70847081, 0.128350841, -1.09478107e-04, 4.78888552e-08, -8.47252058e-12, -4.80809063e+04, 67.6659851] - [29.3895989, 0.0307437385, -1.0267248e-05, 1.56916906e-09, -9.00663946e-14, -5.96392723e+04, -127.341021] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O25-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-9.79420817, 0.134929295, -1.20019024e-04, 5.55767647e-08, -1.04722372e-11, -4.5649357e+04, 79.1304092] - [28.1263101, 0.0321834697, -1.08370884e-05, 1.66513411e-09, -9.59194966e-14, -5.72967922e+04, -119.382843] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O26-1OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-10.2639043, 0.136666344, -1.20573867e-04, 5.53642954e-08, -1.03765753e-11, -4.77251799e+04, 76.6144514] - [28.6273198, 0.0324610451, -1.09938875e-05, 1.69592937e-09, -9.79672635e-14, -5.97939253e+04, -127.406299] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O26-3OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.933857, 0.138548435, -1.24670349e-04, 5.79334456e-08, -1.08937702e-11, -4.98990327e+04, 73.1958196] - [29.3182689, 0.0315493166, -1.06099989e-05, 1.62896879e-09, -9.37892837e-14, -6.186224e+04, -132.008368] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O26-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.933857, 0.138548435, -1.24670349e-04, 5.79334456e-08, -1.08937702e-11, -4.98990327e+04, 72.506338] - [29.3182689, 0.0315493166, -1.06099989e-05, 1.62896879e-09, -9.37892837e-14, -6.186224e+04, -132.69785] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O34-1OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.77951021, 0.117040831, -9.73160358e-05, 4.19439329e-08, -7.40419561e-12, -3.58664705e+04, 51.5945942] - [30.0568523, 0.0297967943, -1.00386897e-05, 1.54327355e-09, -8.89410623e-14, -4.66357543e+04, -126.986301] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O34-2OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-2.59135773, 0.114752284, -9.38565595e-05, 3.90462018e-08, -6.55322795e-12, -3.81674194e+04, 44.2399715] - [31.2297761, 0.0284059813, -9.47956084e-06, 1.44833421e-09, -8.31213006e-14, -4.89250462e+04, -134.397042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O34-5OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-2.59135773, 0.114752284, -9.38565595e-05, 3.90462018e-08, -6.55322795e-12, -3.81674194e+04, 44.2399715] - [31.2297761, 0.0284059813, -9.47956084e-06, 1.44833421e-09, -8.31213006e-14, -4.89250462e+04, -134.397042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O34-6OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1430.0, 5000.0] data: - [-2.59135773, 0.114752284, -9.38565595e-05, 3.90462018e-08, -6.55322795e-12, -3.81674194e+04, 44.2399715] - [31.2297761, 0.0284059813, -9.47956084e-06, 1.44833421e-09, -8.31213006e-14, -4.89250462e+04, -134.397042] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O34-7OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-3.77951021, 0.117040831, -9.73160358e-05, 4.19439329e-08, -7.40419561e-12, -3.58664705e+04, 51.5945942] - [30.0568523, 0.0297967943, -1.00386897e-05, 1.54327355e-09, -8.89410623e-14, -4.66357543e+04, -126.986301] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O35-1OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-5.99545987, 0.121948784, -1.01860514e-04, 4.41275518e-08, -7.82766755e-12, -3.62635796e+04, 61.667152] - [29.1867544, 0.0309303975, -1.0423099e-05, 1.60259046e-09, -9.23672529e-14, -4.74349115e+04, -123.916562] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O35-2OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-5.39209768, 0.12252467, -1.03537379e-04, 4.48727529e-08, -7.87166844e-12, -3.84788709e+04, 56.9883268] - [30.08474, 0.0297514366, -9.93001694e-06, 1.51705678e-09, -8.70533351e-14, -4.95829219e+04, -129.686992] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13O35-4OOH composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-5.39209768, 0.12252467, -1.03537379e-04, 4.48727529e-08, -7.87166844e-12, -3.84788709e+04, 56.2988452] - [30.08474, 0.0297514366, -9.93001694e-06, 1.51705678e-09, -8.70533351e-14, -4.95829219e+04, -130.376474] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7KET12O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [1.81731682, 0.0837504143, -5.35198866e-05, 1.74391344e-08, -2.52649159e-12, -2.93052239e+04, 27.2024649] - [27.8249579, 0.0286775775, -1.00138821e-05, 1.57662822e-09, -9.23773712e-14, -3.89219234e+04, -114.565528] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET13O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.63636089, 0.0770208122, -4.40427977e-05, 1.12544558e-08, -9.60029649e-13, -3.0052351e+04, 23.115594] - [26.0215737, 0.0293374256, -1.0048842e-05, 1.56203531e-09, -9.07167677e-14, -3.87815418e+04, -104.819097] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET14O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.63636089, 0.0770208122, -4.40427977e-05, 1.12544558e-08, -9.60029649e-13, -3.0052351e+04, 23.115594] - [26.0215737, 0.0293374256, -1.0048842e-05, 1.56203531e-09, -9.07167677e-14, -3.87815418e+04, -104.819097] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET15O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.63636089, 0.0770208122, -4.40427977e-05, 1.12544558e-08, -9.60029649e-13, -3.0052351e+04, 23.115594] - [26.0215737, 0.0293374256, -1.0048842e-05, 1.56203531e-09, -9.07167677e-14, -3.87815418e+04, -104.819097] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET21O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1554.0, 5000.0] data: - [7.09057503, 0.0576055266, -1.67052564e-05, -5.21806306e-09, 2.68620344e-12, -3.15434747e+04, 3.19888898] - [25.434405, 0.0295193155, -1.0051241e-05, 1.55686735e-09, -9.02141987e-14, -3.93057541e+04, -100.417872] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET23O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [2.82542233, 0.0790998924, -5.11760068e-05, 1.7946389e-08, -2.90674058e-12, -3.31800513e+04, 22.5612047] - [25.4534371, 0.030086949, -1.03619417e-05, 1.61623343e-09, -9.40768952e-14, -4.14998046e+04, -100.505577] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET24O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [3.98674606, 0.0732644128, -4.16471936e-05, 1.02861249e-08, -6.7876585e-13, -3.40668626e+04, 16.2668747] - [25.2611368, 0.0289653302, -9.70051521e-06, 1.4851445e-09, -8.53401253e-14, -4.18443339e+04, -99.6586495] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET25O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [3.98674606, 0.0732644128, -4.16471936e-05, 1.02861249e-08, -6.7876585e-13, -3.40668626e+04, 16.2668747] - [25.2611368, 0.0289653302, -9.70051521e-06, 1.4851445e-09, -8.53401253e-14, -4.18443339e+04, -99.6586495] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET26O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1424.0, 5000.0] data: - [3.98674606, 0.0732644128, -4.16471936e-05, 1.02861249e-08, -6.7876585e-13, -3.40668626e+04, 16.2668747] - [25.2611368, 0.0289653302, -9.70051521e-06, 1.4851445e-09, -8.53401253e-14, -4.18443339e+04, -99.6586495] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET31O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [4.93201992, 0.0640500335, -2.34465395e-05, -2.75189076e-09, 2.49035233e-12, -3.21028944e+04, 13.310666] - [25.4336685, 0.0289559213, -9.73523973e-06, 1.49510786e-09, -8.6122204e-14, -4.02616792e+04, -100.923399] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET32O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [4.00713011, 0.0718494672, -3.87560605e-05, 9.27692322e-09, -7.64388997e-13, -3.3359126e+04, 16.9364929] - [25.2474702, 0.0300387223, -1.029807e-05, 1.6015122e-09, -9.30327317e-14, -4.15013226e+04, -99.9114767] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET34O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [4.00713011, 0.0718494672, -3.87560605e-05, 9.27692322e-09, -7.64388997e-13, -3.3359126e+04, 16.9364929] - [25.2474702, 0.0300387223, -1.029807e-05, 1.6015122e-09, -9.30327317e-14, -4.15013226e+04, -99.9114767] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET35O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1370.0, 5000.0] data: - [4.69563035, 0.0681600827, -3.22147207e-05, 3.40122233e-09, 1.03931882e-12, -3.41772629e+04, 13.5036742] - [25.6884614, 0.028009589, -9.25680532e-06, 1.40530115e-09, -8.03019698e-14, -4.20973643e+04, -101.960337] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET36O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1370.0, 5000.0] data: - [4.69563035, 0.0681600827, -3.22147207e-05, 3.40122233e-09, 1.03931882e-12, -3.41772629e+04, 12.8141926] - [25.6884614, 0.028009589, -9.25680532e-06, 1.40530115e-09, -8.03019698e-14, -4.20973643e+04, -102.649819] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET37O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [4.93201992, 0.0640500335, -2.34465395e-05, -2.75189076e-09, 2.49035233e-12, -3.21028944e+04, 13.310666] - [25.4336685, 0.0289559213, -9.73523973e-06, 1.49510786e-09, -8.6122204e-14, -4.02616792e+04, -100.923399] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET41O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [4.93201992, 0.0640500335, -2.34465395e-05, -2.75189076e-09, 2.49035233e-12, -3.21028944e+04, 13.310666] - [25.4336685, 0.0289559213, -9.73523973e-06, 1.49510786e-09, -8.6122204e-14, -4.02616792e+04, -100.923399] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET42O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1370.0, 5000.0] data: - [4.69563035, 0.0681600827, -3.22147207e-05, 3.40122233e-09, 1.03931882e-12, -3.41772629e+04, 12.8141926] - [25.6884614, 0.028009589, -9.25680532e-06, 1.40530115e-09, -8.03019698e-14, -4.20973643e+04, -102.649819] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7KET43O composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [4.00713011, 0.0718494672, -3.87560605e-05, 9.27692322e-09, -7.64388997e-13, -3.3359126e+04, 16.9364929] - [25.2474702, 0.0300387223, -1.029807e-05, 1.6015122e-09, -9.30327317e-14, -4.15013226e+04, -99.9114767] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7Y24 composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [4.48867726, 0.0594727311, -2.08098398e-05, -3.24427278e-09, 2.47802668e-12, -5.36869226e+04, 15.3623076] - [23.3334638, 0.0276457299, -9.17529929e-06, 1.39740619e-09, -8.0044878e-14, -6.12271756e+04, -89.7864807] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7Y13 composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1447.0, 5000.0] data: - [3.68771432, 0.0637855486, -2.52380224e-05, -1.14844347e-09, 2.0714426e-12, -4.98451923e+04, 18.995274] - [24.3257239, 0.0276226853, -9.33608747e-06, 1.43914433e-09, -8.31206829e-14, -5.80113514e+04, -95.7645983] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7Y35 composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1471.0, 5000.0] data: - [3.94891193, 0.0616449175, -2.38089268e-05, -1.04537821e-09, 1.88302243e-12, -5.32427708e+04, 17.2760393] - [22.9699639, 0.0287451681, -9.71038176e-06, 1.49572805e-09, -8.63256686e-14, -6.08481376e+04, -88.7066355] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 581.3 diameter: 6.506 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7KET12' - name: C7H14OOH1-2O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [1.75005832, 0.0939275914, -5.38311412e-05, 1.21351963e-08, -4.25868276e-13, -2.98865883e+04, 29.9970083] - [28.6766807, 0.0364408431, -1.3197167e-05, 2.13690883e-09, -1.27860944e-13, -3.91079884e+04, -115.530546] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH1-3O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [1.75005832, 0.0939275914, -5.38311412e-05, 1.21351963e-08, -4.25868276e-13, -2.98865883e+04, 29.9970083] - [28.6766807, 0.0364408431, -1.3197167e-05, 2.13690883e-09, -1.27860944e-13, -3.91079884e+04, -115.530546] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH1-4O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [1.75005832, 0.0939275914, -5.38311412e-05, 1.21351963e-08, -4.25868276e-13, -2.98865883e+04, 29.9970083] - [28.6766807, 0.0364408431, -1.3197167e-05, 2.13690883e-09, -1.27860944e-13, -3.91079884e+04, -115.530546] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH1-5O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [1.75005832, 0.0939275914, -5.38311412e-05, 1.21351963e-08, -4.25868276e-13, -2.98865883e+04, 29.9970083] - [28.6766807, 0.0364408431, -1.3197167e-05, 2.13690883e-09, -1.27860944e-13, -3.91079884e+04, -115.530546] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH2-1O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.77998228, 0.0972977459, -7.10147433e-05, 2.78009922e-08, -4.68544449e-12, -3.02152892e+04, 23.5776034] - [30.1497835, 0.032272646, -1.09797155e-05, 1.69856254e-09, -9.83026609e-14, -3.95858287e+04, -123.02512] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH2-3O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH2-4O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH2-5O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH2-6O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH3-1O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.77998228, 0.0972977459, -7.10147433e-05, 2.78009922e-08, -4.68544449e-12, -3.02152892e+04, 23.5776034] - [30.1497835, 0.032272646, -1.09797155e-05, 1.69856254e-09, -9.83026609e-14, -3.95858287e+04, -123.02512] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH3-2O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH3-4O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH3-5O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH3-6O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH3-7O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.77998228, 0.0972977459, -7.10147433e-05, 2.78009922e-08, -4.68544449e-12, -3.02152892e+04, 23.5776034] - [30.1497835, 0.032272646, -1.09797155e-05, 1.69856254e-09, -9.83026609e-14, -3.95858287e+04, -123.02512] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH4-1O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [2.77998228, 0.0972977459, -7.10147433e-05, 2.78009922e-08, -4.68544449e-12, -3.02152892e+04, 23.5776034] - [30.1497835, 0.032272646, -1.09797155e-05, 1.69856254e-09, -9.83026609e-14, -3.95858287e+04, -123.02512] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH4-2O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OOH4-3O composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [2.7027339, 0.100392909, -7.75907836e-05, 3.22801939e-08, -5.68831605e-12, -3.23082886e+04, 22.3933949] - [30.280695, 0.0317579006, -1.07133963e-05, 1.64778485e-09, -9.49745325e-14, -4.14227471e+04, -124.191862] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C6H11O13-6 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1412.0, 5000.0] data: - [-8.91473164, 0.10196369, -8.98069806e-05, 4.16194842e-08, -7.90726101e-12, 3989.46647, 72.1850269] - [19.4680493, 0.0255210612, -8.62688975e-06, 1.32887037e-09, -7.66797753e-14, -4813.21989, -76.6311153] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O14-6 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1455.0, 5000.0] data: - [-7.9573892, 0.0948182979, -7.8417063e-05, 3.3401624e-08, -5.71300514e-12, -6144.38945, 67.4010274] - [18.2831468, 0.0254265745, -8.27252851e-06, 1.24123104e-09, -7.03046026e-14, -1.42189155e+04, -70.2878825] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O15-6 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1444.0, 5000.0] data: - [-8.55127448, 0.0968982478, -7.91356086e-05, 3.32572439e-08, -5.64175351e-12, -8197.10107, 65.4971422] - [18.7856469, 0.0259182642, -8.54662736e-06, 1.29454658e-09, -7.38246342e-14, -1.67660029e+04, -78.4552214] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O23-1 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-5.13154189, 0.0922153452, -7.82747434e-05, 3.43355161e-08, -6.10472117e-12, 2053.90931, 53.4065531] - [20.9510264, 0.0232219824, -7.70555586e-06, 1.17228694e-09, -6.70636135e-14, -6039.92032, -83.5738798] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O23-6 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-5.13154189, 0.0922153452, -7.82747434e-05, 3.43355161e-08, -6.10472117e-12, 2053.90931, 53.4065531] - [20.9510264, 0.0232219824, -7.70555586e-06, 1.17228694e-09, -6.70636135e-14, -6039.92032, -83.5738798] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O24-1 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-8.68977008, 0.103478772, -9.34870259e-05, 4.40221555e-08, -8.39788057e-12, 1854.86103, 69.6436714] - [19.7676292, 0.0248505263, -8.30594789e-06, 1.26961939e-09, -7.28648539e-14, -6737.36757, -78.7971461] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O24-6 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-8.68977008, 0.103478772, -9.34870259e-05, 4.40221555e-08, -8.39788057e-12, 1854.86103, 69.6436714] - [19.7676292, 0.0248505263, -8.30594789e-06, 1.26961939e-09, -7.28648539e-14, -6737.36757, -78.7971461] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6H11O34-1 composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [-5.13154189, 0.0922153452, -7.82747434e-05, 3.43355161e-08, -6.10472117e-12, 2053.90931, 53.4065531] - [20.9510264, 0.0232219824, -7.70555586e-06, 1.17228694e-09, -6.70636135e-14, -6039.92032, -83.5738798] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 537.467 diameter: 5.643 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H12O1-2' - name: C6Y3-6J composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [3.08191049, 0.0518699421, -1.89289729e-05, -2.07583066e-09, 1.95559842e-12, -1.22587662e+04, 19.3460685] - [19.31453, 0.0240496101, -7.97552707e-06, 1.21393244e-09, -6.95022464e-14, -1.87204562e+04, -71.0967648] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC4H9COC2H5' - name: C6Y3-1J composition: {C: 6, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1428.0, 5000.0] data: - [3.08191049, 0.0518699421, -1.89289729e-05, -2.07583066e-09, 1.95559842e-12, -1.22587662e+04, 19.3460685] - [19.31453, 0.0240496101, -7.97552707e-06, 1.21393244e-09, -6.95022464e-14, -1.87204562e+04, -71.0967648] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC4H9COC2H5' - name: C6Y2 composition: {C: 6, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [1.76029691, 0.0623600615, -3.41443694e-05, 8.6912223e-09, -8.1530651e-13, -3.68465456e+04, 23.2382063] - [19.170258, 0.0271941021, -9.146028e-06, 1.40414058e-09, -8.08375794e-14, -4.34145169e+04, -72.1896772] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC4H9COC2H5' - name: NC7H16 composition: {C: 7, H: 16} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.29241398, 0.088020959, -5.89244935e-05, 2.2108453e-08, -3.82062624e-12, -2.57053655e+04, 35.4340878] - [22.5012314, 0.0346122447, -1.18043982e-05, 1.828945e-09, -1.05955678e-13, -3.42943478e+04, -93.3565656] note: |- <009_C7_001_NC7H16_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 459.6 diameter: 6.253 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H15-1 composition: {C: 7, H: 15} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.905064926, 0.0844203755, -5.76612364e-05, 2.22197616e-08, -3.9322513e-12, -986.691874, 36.6040736] - [21.8654648, 0.0327099467, -1.11707195e-05, 1.7323078e-09, -1.00418683e-13, -9158.09161, -86.4578314] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 459.6 diameter: 6.253 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H15-2 composition: {C: 7, H: 15} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.177775885, 0.0757183109, -4.19506136e-05, 1.10550024e-08, -1.15311754e-12, -2590.939, 32.8967607] - [21.4174224, 0.0328392073, -1.11628188e-05, 1.72585155e-09, -9.98390142e-14, -1.06387327e+04, -83.5878703] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 459.6 diameter: 6.253 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H15-3 composition: {C: 7, H: 15} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.177775885, 0.0757183109, -4.19506136e-05, 1.10550024e-08, -1.15311754e-12, -2590.939, 32.8967607] - [21.4174224, 0.0328392073, -1.11628188e-05, 1.72585155e-09, -9.98390142e-14, -1.06387327e+04, -83.5878703] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 459.6 diameter: 6.253 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H15-4 composition: {C: 7, H: 15} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.177775885, 0.0757183109, -4.19506136e-05, 1.10550024e-08, -1.15311754e-12, -2590.939, 32.2072791] - [21.4174224, 0.0328392073, -1.11628188e-05, 1.72585155e-09, -9.98390142e-14, -1.06387327e+04, -84.2773519] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 459.6 diameter: 6.253 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C8H16-3 composition: {C: 8, H: 16} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.02872172, 0.0909886206, -5.86882332e-05, 1.96698376e-08, -2.7202988e-12, -1.46304556e+04, 37.0613581] - [23.5546537, 0.0361565347, -1.23125868e-05, 1.90568539e-09, -1.10318482e-13, -2.34767314e+04, -95.9677728] note: |- <009_C7_002_C7H14-1C7H14-2\C7H14-3_LTOXID> \COMMENT: 9/30/19 transport: model: gas geometry: nonlinear well-depth: 454.217 diameter: 5.965 polarizability: 15.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC8D3' - name: I3C8D1 composition: {C: 8, H: 16} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-1.31631579, 0.09516825, -6.55723296e-05, 2.39111485e-08, -3.63135525e-12, -1.44612053e+04, 37.2560596] - [24.365936, 0.0354524554, -1.20663946e-05, 1.86691099e-09, -1.08046799e-13, -2.34535319e+04, -100.846378] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 454.217 diameter: 5.965 polarizability: 15.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC8D3' - name: I2C8D3 composition: {C: 8, H: 16} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.31168618, 0.0930412396, -6.22768647e-05, 2.20311643e-08, -3.25338073e-12, -1.55259854e+04, 36.7166317] - [23.609812, 0.0360633754, -1.22698575e-05, 1.89788444e-09, -1.09817604e-13, -2.436289e+04, -97.662071] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 454.217 diameter: 5.965 polarizability: 15.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC8D3' - name: I4C8D2 composition: {C: 8, H: 16} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-1.08214909, 0.0919006536, -6.03620972e-05, 2.08101185e-08, -2.9870232e-12, -1.55331924e+04, 36.3786234] - [23.6959224, 0.0360505995, -1.22793583e-05, 1.90085976e-09, -1.10052608e-13, -2.44032866e+04, -97.5177558] note: '\COMMENT: 9/30/19' transport: model: gas geometry: nonlinear well-depth: 454.217 diameter: 5.965 polarizability: 15.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC8D3' - name: C7H13-1D3O composition: {C: 7, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [1.8849173, 0.078207718, -5.19373704e-05, 1.74716051e-08, -2.33845172e-12, -4931.20602, 23.2701785] - [23.6362297, 0.0286566622, -9.68156652e-06, 1.49063898e-09, -8.59816717e-14, -1.25477358e+04, -93.8865071] note: '\COMMENT: 30/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H13-2D1O composition: {C: 7, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1682.0, 5000.0] data: - [4.74467036, 0.0629167074, -2.26721503e-05, -1.27934393e-09, 1.55440668e-12, -3581.19089, 9.51197151] - [22.5346566, 0.0338849145, -1.25817006e-05, 2.06973927e-09, -1.25159974e-13, -1.06212929e+04, -90.0210033] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H13-2D4O composition: {C: 7, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [2.15301871, 0.0749102537, -4.69158184e-05, 1.45519272e-08, -1.73829151e-12, -6010.65377, 22.2101397] - [22.862769, 0.0293050163, -9.90285399e-06, 1.52489778e-09, -8.79638717e-14, -1.34297115e+04, -89.910963] note: '\COMMENT: 30/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H13-3D5O composition: {C: 7, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [1.75028772, 0.0770926066, -5.04975725e-05, 1.88197225e-08, -3.39505878e-12, -5515.53504, 24.3467036] - [23.7587144, 0.0298416387, -1.03744412e-05, 1.62830253e-09, -9.51890868e-14, -1.37595221e+04, -95.7014283] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H14OH-1J2 composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.831837939, 0.0859845734, -5.97610676e-05, 2.34501024e-08, -4.18350725e-12, -2.06066527e+04, 31.9711932] - [23.8166116, 0.0329487814, -1.12036524e-05, 1.73236311e-09, -1.00218147e-13, -2.87585737e+04, -91.9289933] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OH-2J1 composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.411692321, 0.0937448915, -7.37750597e-05, 3.24652413e-08, -6.16821664e-12, -2.15547956e+04, 31.3402792] - [25.0087998, 0.0315305124, -1.06261019e-05, 1.63312194e-09, -9.40751455e-14, -2.9703372e+04, -99.2651052] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OH-2J3 composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.55667843, 0.0897263175, -6.68254124e-05, 2.78497903e-08, -5.08306978e-12, -2.26649703e+04, 31.7439939] - [24.1756177, 0.032013317, -1.07458095e-05, 1.64715331e-09, -9.47106929e-14, -3.06675942e+04, -94.3409275] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OH-3J2 composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.55667843, 0.0897263175, -6.68254124e-05, 2.78497903e-08, -5.08306978e-12, -2.26649703e+04, 31.7439939] - [24.1756177, 0.032013317, -1.07458095e-05, 1.64715331e-09, -9.47106929e-14, -3.06675942e+04, -94.3409275] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OH-3J4 composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.55667843, 0.0897263175, -6.68254124e-05, 2.78497903e-08, -5.08306978e-12, -2.26649703e+04, 31.7439939] - [24.1756177, 0.032013317, -1.07458095e-05, 1.64715331e-09, -9.47106929e-14, -3.06675942e+04, -94.3409275] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OH-4J3 composition: {C: 7, H: 15, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.55667843, 0.0897263175, -6.68254124e-05, 2.78497903e-08, -5.08306978e-12, -2.26649703e+04, 31.7439939] - [24.1756177, 0.032013317, -1.07458095e-05, 1.64715331e-09, -9.47106929e-14, -3.06675942e+04, -94.3409275] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 561.0 diameter: 6.317 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: 1C7H15OH' - name: C7H14OH-1O2-2 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.47822229, 0.104434995, -8.07250432e-05, 3.38638206e-08, -6.0971609e-12, -3.96610286e+04, 35.564059] - [29.6517284, 0.0327070176, -1.11327901e-05, 1.72285104e-09, -9.97346708e-14, -4.94471661e+04, -119.918351] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OH-2O2-1 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [0.070597556, 0.105846861, -8.45743942e-05, 3.73634092e-08, -7.09865044e-12, -3.95796892e+04, 37.7890116] - [28.7755285, 0.033475029, -1.14005874e-05, 1.76476211e-09, -1.0217353e-13, -4.91086451e+04, -114.704326] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OH-2O2-3 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.519161139, 0.107546631, -8.91852448e-05, 4.04212309e-08, -7.71854096e-12, -4.17771517e+04, 33.7682123] - [29.1474754, 0.0326332166, -1.09950902e-05, 1.68957012e-09, -9.73167191e-14, -5.09594416e+04, -117.262246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OH-3O2-2 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.519161139, 0.107546631, -8.91852448e-05, 4.04212309e-08, -7.71854096e-12, -4.17771517e+04, 33.7682123] - [29.1474754, 0.0326332166, -1.09950902e-05, 1.68957012e-09, -9.73167191e-14, -5.09594416e+04, -117.262246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OH-3O2-4 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.519161139, 0.107546631, -8.91852448e-05, 4.04212309e-08, -7.71854096e-12, -4.17771517e+04, 33.7682123] - [29.1474754, 0.0326332166, -1.09950902e-05, 1.68957012e-09, -9.73167191e-14, -5.09594416e+04, -117.262246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H14OH-4O2-3 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [0.519161139, 0.107546631, -8.91852448e-05, 4.04212309e-08, -7.71854096e-12, -4.17771517e+04, 33.7682123] - [29.1474754, 0.0326332166, -1.09950902e-05, 1.68957012e-09, -9.73167191e-14, -5.09594416e+04, -117.262246] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H13OH1Q2-1 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [1.76100068, 0.0989032616, -6.96596154e-05, 2.48261108e-08, -3.55452254e-12, -3.49417542e+04, 30.0005056] - [30.755582, 0.0318052498, -1.09242908e-05, 1.70104577e-09, -9.89014823e-14, -4.50090811e+04, -125.833293] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH1Q2-3 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [2.34972542, 0.0927540268, -5.7047934e-05, 1.58315532e-08, -1.42541805e-12, -3.32425977e+04, 29.267569] - [31.099324, 0.0317007024, -1.09329992e-05, 1.70733123e-09, -9.94750834e-14, -4.37009262e+04, -127.073534] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH1Q2-4 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.63779196, 0.0960973213, -6.71030265e-05, 2.38100726e-08, -3.37013272e-12, -3.32961896e+04, 33.3062394] - [28.7250512, 0.0325386198, -1.09605404e-05, 1.68432383e-09, -9.70279543e-14, -4.25536515e+04, -111.863307] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH1Q2-5 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.63779196, 0.0960973213, -6.71030265e-05, 2.38100726e-08, -3.37013272e-12, -3.32961896e+04, 33.3062394] - [28.7250512, 0.0325386198, -1.09605404e-05, 1.68432383e-09, -9.70279543e-14, -4.25536515e+04, -111.863307] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH1Q2-6 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [1.63779196, 0.0960973213, -6.71030265e-05, 2.38100726e-08, -3.37013272e-12, -3.32961896e+04, 33.3062394] - [28.7250512, 0.0325386198, -1.09605404e-05, 1.68432383e-09, -9.70279543e-14, -4.25536515e+04, -111.863307] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH2Q1-2 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.081801, 0.10264353, -7.83608123e-05, 3.15234949e-08, -5.21045732e-12, -3.48461057e+04, 33.267171] - [29.4933898, 0.032624427, -1.11476183e-05, 1.72947149e-09, -1.00287957e-13, -4.43638415e+04, -118.051236] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH2Q1-3 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.62644794, 0.096299971, -7.10092937e-05, 2.78252743e-08, -4.5112263e-12, -3.29034981e+04, 27.5016233] - [28.6335807, 0.0330778818, -1.12418771e-05, 1.73763605e-09, -1.00495984e-13, -4.17129257e+04, -111.335679] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH2Q1-4 composition: {C: 7, H: 15, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [1.25069733, 0.0966664602, -6.75466186e-05, 2.40837923e-08, -3.44440563e-12, -3.32076932e+04, 35.5406822] - [28.4489868, 0.0329103936, -1.11177613e-05, 1.71177575e-09, -9.87408966e-14, -4.25306366e+04, -110.281952] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OH-1O2-2' - name: C7H13OH1-1 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-1.32163575, 0.0950917387, -7.4578118e-05, 3.10680985e-08, -5.30287877e-12, -3.18937822e+04, 37.070772] - [24.1939252, 0.0303008443, -1.02458685e-05, 1.5782969e-09, -9.10645237e-14, -4.02471281e+04, -98.1401972] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H13OH1-2 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1360.0, 5000.0] data: - [3.0738218, 0.0695707648, -2.81674735e-05, 6.25092953e-10, 1.41694865e-12, -2.99167155e+04, 18.1361752] - [26.3894771, 0.0307190977, -1.09060278e-05, 1.735927e-09, -1.02478356e-13, -3.9705647e+04, -112.848911] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H13OH2-1 composition: {C: 7, H: 14, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1407.0, 5000.0] data: - [-1.20212594, 0.0933783309, -7.07355756e-05, 2.74556294e-08, -4.25715581e-12, -3.43667221e+04, 36.8201586] - [25.2125415, 0.027889543, -9.10587258e-06, 1.37080732e-09, -7.78649835e-14, -4.29824728e+04, -103.401389] note: '\COMMENT: 30/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H13OH1O1-2 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-2.24024225, 0.101124964, -7.46938704e-05, 2.79384844e-08, -4.17194961e-12, -4.75884806e+04, 43.4654134] - [27.1498666, 0.0304793577, -1.03439693e-05, 1.59783508e-09, -9.23864083e-14, -5.74512888e+04, -113.427393] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH1O2-3 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1422.0, 5000.0] data: - [-5.50898728, 0.113821549, -9.23249101e-05, 3.79280297e-08, -6.18358919e-12, -4.40518192e+04, 58.500009] - [27.2359462, 0.0297431987, -9.94929864e-06, 1.52202673e-09, -8.7411467e-14, -5.44373214e+04, -114.285656] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH1O2-4 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.06535408, 0.124906488, -1.06934814e-04, 4.66785124e-08, -8.08873506e-12, -4.42471869e+04, 74.7603215] - [25.9552749, 0.031251025, -1.04648684e-05, 1.60175656e-09, -9.20152828e-14, -5.50416124e+04, -108.809907] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH1O2-5 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-11.1759943, 0.129611564, -1.10823121e-04, 4.82166152e-08, -8.32160318e-12, -5.38761256e+04, 84.5211328] - [25.3440022, 0.0321651554, -1.07745122e-05, 1.64956808e-09, -9.47802974e-14, -6.51440696e+04, -106.968501] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH1O2-6 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-11.6591338, 0.131366338, -1.11342222e-04, 4.79275383e-08, -8.19289088e-12, -5.59489107e+04, 82.0754995] - [25.8346035, 0.0324507654, -1.09336896e-05, 1.68067747e-09, -9.68435582e-14, -6.76363341e+04, -114.931278] note: '\COMMENT: 2/19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH2O1-2 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [-1.31775461, 0.0941186719, -6.49613068e-05, 2.26458862e-08, -3.14413822e-12, -4.71802136e+04, 39.3367942] - [25.6338925, 0.0318007865, -1.08051448e-05, 1.67021055e-09, -9.66111175e-14, -5.65088625e+04, -105.476167] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH2O1-3 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-9.06535408, 0.124906488, -1.06934814e-04, 4.66785124e-08, -8.08873506e-12, -4.42471869e+04, 74.7603215] - [25.9552749, 0.031251025, -1.04648684e-05, 1.60175656e-09, -9.20152828e-14, -5.50416124e+04, -108.809907] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH2O1-4 composition: {C: 7, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1418.0, 5000.0] data: - [-11.1759943, 0.129611564, -1.10823121e-04, 4.82166152e-08, -8.32160318e-12, -5.38761256e+04, 84.5211328] - [25.3440022, 0.0321651554, -1.07745122e-05, 1.64956808e-09, -9.47802974e-14, -6.51440696e+04, -106.968501] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H13OH1Q2-3O2 composition: {C: 7, H: 15, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.69831709, 0.112559061, -8.67125365e-05, 3.45892306e-08, -5.59918871e-12, -5.17238096e+04, 34.6367947] - [33.6499006, 0.0336200235, -1.14619931e-05, 1.77576556e-09, -1.02878939e-13, -6.23229795e+04, -135.323901] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH3-5O2' - name: C7H13OH1Q2-4O2 composition: {C: 7, H: 15, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.69831709, 0.112559061, -8.67125365e-05, 3.45892306e-08, -5.59918871e-12, -5.17238096e+04, 34.6367947] - [33.6499006, 0.0336200235, -1.14619931e-05, 1.77576556e-09, -1.02878939e-13, -6.23229795e+04, -135.323901] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH3-5O2' - name: C7H13OH1Q2-5O2 composition: {C: 7, H: 15, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.69831709, 0.112559061, -8.67125365e-05, 3.45892306e-08, -5.59918871e-12, -5.17238096e+04, 34.6367947] - [33.6499006, 0.0336200235, -1.14619931e-05, 1.77576556e-09, -1.02878939e-13, -6.23229795e+04, -135.323901] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH3-5O2' - name: C7H13OH1Q2-6O2 composition: {C: 7, H: 15, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.69831709, 0.112559061, -8.67125365e-05, 3.45892306e-08, -5.59918871e-12, -5.17238096e+04, 34.6367947] - [33.6499006, 0.0336200235, -1.14619931e-05, 1.77576556e-09, -1.02878939e-13, -6.23229795e+04, -135.323901] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH3-5O2' - name: C7H13OH2Q1-3O2 composition: {C: 7, H: 15, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.89638561, 0.112030646, -7.84501768e-05, 2.6206105e-08, -3.29786349e-12, -5.18219276e+04, 33.5492847] - [37.5127322, 0.0311379331, -1.07900026e-05, 1.69065545e-09, -9.87426357e-14, -6.41929505e+04, -158.169777] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH3-5O2' - name: C7H13OH2Q1-4O2 composition: {C: 7, H: 15, O: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.89638561, 0.112030646, -7.84501768e-05, 2.6206105e-08, -3.29786349e-12, -5.18219276e+04, 33.5492847] - [37.5127322, 0.0311379331, -1.07900026e-05, 1.69065545e-09, -9.87426357e-14, -6.41929505e+04, -158.169777] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH3-5O2' - name: C7H123OH1Q2 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.295649623, 0.0961119762, -6.91240625e-05, 2.57933867e-08, -3.92525477e-12, -4.09801175e+04, 38.732375] - [27.1480875, 0.0322290808, -1.09543677e-05, 1.69350124e-09, -9.7962293e-14, -5.01454657e+04, -104.995413] note: '\COMMENT: 13/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H124OH1Q2 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [0.484642836, 0.100235631, -7.79371234e-05, 3.18349519e-08, -5.2968331e-12, -4.23912257e+04, 35.3730854] - [27.775696, 0.0313980624, -1.06014924e-05, 1.63149711e-09, -9.40709619e-14, -5.1316498e+04, -109.316485] note: '\COMMENT: 13/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H125OH1Q2 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [0.829844856, 0.0985862583, -7.53772072e-05, 3.02876944e-08, -4.9712483e-12, -4.24153874e+04, 33.8123685] - [27.7699289, 0.0315062283, -1.06613145e-05, 1.64315388e-09, -9.48427603e-14, -5.13216338e+04, -109.340363] note: '\COMMENT: 13/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H122OH2Q1 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1409.0, 5000.0] data: - [-1.59041551, 0.112580472, -1.00802684e-04, 4.70635323e-08, -8.717333e-12, -4.43570616e+04, 44.046513] - [27.2804805, 0.030389775, -9.94899154e-06, 1.49877199e-09, -8.51193983e-14, -5.28551455e+04, -105.684309] note: '\COMMENT: 13/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H123OH2Q1 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [0.326180775, 0.0996377438, -7.64583921e-05, 3.08962275e-08, -5.10893798e-12, -4.23085732e+04, 36.5926716] - [27.5907274, 0.0317236565, -1.07510205e-05, 1.65870976e-09, -9.5812082e-14, -5.13361245e+04, -108.303434] note: '\COMMENT: 13/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H124OH2Q1 composition: {C: 7, H: 14, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [0.0373901568, 0.100988014, -7.85450399e-05, 3.21558425e-08, -5.37401179e-12, -4.22915779e+04, 37.902543] - [27.5961289, 0.0316303445, -1.06996016e-05, 1.64871117e-09, -9.51510128e-14, -5.13384084e+04, -108.292988] note: '\COMMENT: 13/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H13OH1KET2-3 composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [1.6187609, 0.103909457, -7.65707336e-05, 2.85509034e-08, -4.30466508e-12, -6.78106314e+04, 33.6202551] - [33.5647467, 0.0292657166, -1.00370292e-05, 1.56311278e-09, -9.09457469e-14, -7.88538723e+04, -137.867666] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H13OH1KET2-4 composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [5.64534476, 0.0843682609, -5.13314151e-05, 1.44904381e-08, -1.396757e-12, -7.00050143e+04, 13.8757138] - [30.7694772, 0.0307334099, -1.03383424e-05, 1.58845554e-09, -9.15331124e-14, -7.91246014e+04, -122.666205] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H13OH1KET2-5 composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1383.0, 5000.0] data: - [5.64534476, 0.0843682609, -5.13314151e-05, 1.44904381e-08, -1.396757e-12, -7.00050143e+04, 13.8757138] - [30.7694772, 0.0307334099, -1.03383424e-05, 1.58845554e-09, -9.15331124e-14, -7.91246014e+04, -122.666205] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H13OH2KET1-3 composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.18479292, 0.105040969, -7.73280285e-05, 2.87863418e-08, -4.3228939e-12, -6.78460871e+04, 34.4685141] - [32.9172544, 0.030526486, -1.06079569e-05, 1.66478322e-09, -9.73245021e-14, -7.87716619e+04, -135.725113] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H13OH2KET1-4 composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.18479292, 0.105040969, -7.73280285e-05, 2.87863418e-08, -4.3228939e-12, -6.78460871e+04, 34.4685141] - [32.9172544, 0.030526486, -1.06079569e-05, 1.66478322e-09, -9.73245021e-14, -7.87716619e+04, -135.725113] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H131-1O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.05580212, 0.0884663765, -6.32862862e-05, 2.34864358e-08, -3.58087943e-12, -4733.94271, 30.2256985] - [26.3444194, 0.0292843591, -1.00747577e-05, 1.57031547e-09, -9.13586585e-14, -1.35157062e+04, -105.568671] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H131-2O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.00791733, 0.0874693034, -6.63582494e-05, 2.67953692e-08, -4.42896327e-12, -7512.92791, 31.5137435] - [23.9171155, 0.029634086, -9.82387808e-06, 1.49300186e-09, -8.53293423e-14, -1.49892378e+04, -89.9084832] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H131-3O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.42478025, 0.0837287199, -5.70497262e-05, 2.01109499e-08, -2.90013839e-12, -4863.30744, 29.9867708] - [24.6967631, 0.0302602092, -1.03168261e-05, 1.59818506e-09, -9.25780147e-14, -1.30302569e+04, -95.3064671] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H131-4O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.68225879, 0.0875305452, -6.53930444e-05, 2.58829752e-08, -4.21734519e-12, -6284.17339, 26.3146284] - [25.3062249, 0.0294661467, -9.98117986e-06, 1.53931536e-09, -8.88865456e-14, -1.41991209e+04, -99.5348659] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H131-5O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.68225879, 0.0875305452, -6.53930444e-05, 2.58829752e-08, -4.21734519e-12, -6284.17339, 26.3146284] - [25.3062249, 0.0294661467, -9.98117986e-06, 1.53931536e-09, -8.88865456e-14, -1.41991209e+04, -99.5348659] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H131-6O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.68225879, 0.0875305452, -6.53930444e-05, 2.58829752e-08, -4.21734519e-12, -6284.17339, 26.3146284] - [25.3062249, 0.0294661467, -9.98117986e-06, 1.53931536e-09, -8.88865456e-14, -1.41991209e+04, -99.5348659] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H131-7O2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [1.25192272, 0.0855356555, -5.99996071e-05, 2.21165194e-08, -3.38312686e-12, -4084.65278, 30.2855528] - [24.9936071, 0.0302530836, -1.03679025e-05, 1.611681e-09, -9.35857066e-14, -1.23881079e+04, -97.3522706] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH3-1 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [1.2628949, 0.0872573081, -6.19842845e-05, 2.25774375e-08, -3.33749924e-12, 7779.68471, 30.8808432] - [26.3185915, 0.0286755678, -9.81978352e-06, 1.52588043e-09, -8.8585294e-14, -878.088171, -103.600198] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH3-4 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.45306193, 0.0800128334, -5.24878303e-05, 1.74867761e-08, -2.34279206e-12, 1593.00388, 26.841862] - [24.9019046, 0.0296919943, -1.01280275e-05, 1.56949827e-09, -9.09403919e-14, -6401.30093, -94.4497698] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH3-5 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.99402065, 0.0783915374, -4.84187796e-05, 1.43265198e-08, -1.54312741e-12, 1580.60341, 30.38506] - [24.3439735, 0.0298203633, -1.00990517e-05, 1.55759314e-09, -8.99561427e-14, -6459.18425, -90.7930893] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH3-6 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [1.99402065, 0.0783915374, -4.84187796e-05, 1.43265198e-08, -1.54312741e-12, 1580.60341, 30.38506] - [24.3439735, 0.0298203633, -1.00990517e-05, 1.55759314e-09, -8.99561427e-14, -6459.18425, -90.7930893] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH4-1 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.86232569, 0.0883561292, -6.48115072e-05, 2.44982086e-08, -3.76513012e-12, 6335.46229, 25.8533898] - [27.1930319, 0.0279134752, -9.55265769e-06, 1.48374571e-09, -8.61142931e-14, -2291.38889, -109.664731] note: '\COMMENT: 5/19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH4-2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.21704703, 0.0870423948, -6.52705719e-05, 2.57584703e-08, -4.17103871e-12, 4493.1721, 24.3095832] - [26.095533, 0.0285116076, -9.68344308e-06, 1.49616046e-09, -8.65092409e-14, -3512.22574, -102.934743] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH4-3 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.384423974, 0.0935929097, -7.33986405e-05, 3.02908109e-08, -5.09968006e-12, -6109.27515, 31.7572885] - [25.9405918, 0.028988185, -9.8303027e-06, 1.51726551e-09, -8.76647716e-14, -1.44761767e+04, -103.723103] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH4-5 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [3.17866715, 0.081742436, -5.84027783e-05, 2.20924774e-08, -3.4568747e-12, 105.424324, 21.0223254] - [25.1769324, 0.0291738948, -9.88507508e-06, 1.5247807e-09, -8.80583669e-14, -7422.94776, -96.7123296] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH4-6 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [2.38214536, 0.0816847109, -5.59995751e-05, 1.96010767e-08, -2.74516577e-12, 137.585169, 26.0904787] - [25.0035977, 0.0289450959, -9.72781848e-06, 1.49245289e-09, -8.58728287e-14, -7639.82167, -95.2859756] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH4-7 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.26583389, 0.089982027, -6.94402845e-05, 2.82963927e-08, -4.72086926e-12, 1754.19607, 30.0232981] - [25.7068996, 0.0287519727, -9.74624594e-06, 1.50384786e-09, -8.68705733e-14, -6310.98544, -99.7556717] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH5-2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [2.21704703, 0.0870423948, -6.52705719e-05, 2.57584703e-08, -4.17103871e-12, 4493.1721, 24.3095832] - [26.095533, 0.0285116076, -9.68344308e-06, 1.49616046e-09, -8.65092409e-14, -3512.22574, -102.934743] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH5-3 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.384423974, 0.0935929097, -7.33986405e-05, 3.02908109e-08, -5.09968006e-12, -6109.27515, 31.7572885] - [25.9405918, 0.028988185, -9.8303027e-06, 1.51726551e-09, -8.76647716e-14, -1.44761767e+04, -103.723103] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH5-4 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [3.17866715, 0.081742436, -5.84027783e-05, 2.20924774e-08, -3.4568747e-12, 105.424324, 21.0223254] - [25.1769324, 0.0291738948, -9.88507508e-06, 1.5247807e-09, -8.80583669e-14, -7422.94776, -96.7123296] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH5-6 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [3.17866715, 0.081742436, -5.84027783e-05, 2.20924774e-08, -3.4568747e-12, 105.424324, 21.0223254] - [25.1769324, 0.0291738948, -9.88507508e-06, 1.5247807e-09, -8.80583669e-14, -7422.94776, -96.7123296] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH5-7 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.26583389, 0.089982027, -6.94402845e-05, 2.82963927e-08, -4.72086926e-12, 1754.19607, 30.0232981] - [25.7068996, 0.0287519727, -9.74624594e-06, 1.50384786e-09, -8.68705733e-14, -6310.98544, -99.7556717] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH6-3 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [0.384423974, 0.0935929097, -7.33986405e-05, 3.02908109e-08, -5.09968006e-12, -6109.27515, 31.7572885] - [25.9405918, 0.028988185, -9.8303027e-06, 1.51726551e-09, -8.76647716e-14, -1.44761767e+04, -103.723103] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH6-4 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [2.38214536, 0.0816847109, -5.59995751e-05, 1.96010767e-08, -2.74516577e-12, 137.585169, 26.0904787] - [25.0035977, 0.0289450959, -9.72781848e-06, 1.49245289e-09, -8.58728287e-14, -7639.82167, -95.2859756] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH6-5 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [3.17866715, 0.081742436, -5.84027783e-05, 2.20924774e-08, -3.4568747e-12, 105.424324, 21.0223254] - [25.1769324, 0.0291738948, -9.88507508e-06, 1.5247807e-09, -8.80583669e-14, -7422.94776, -96.7123296] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH6-7 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [1.79905702, 0.0884620874, -6.74858102e-05, 2.71971215e-08, -4.49711587e-12, 1622.40769, 27.471497] - [25.8775873, 0.0286639085, -9.72832851e-06, 1.50233882e-09, -8.68345075e-14, -6380.8058, -100.577211] note: '\COMMENT: 9 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH7-4 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.03563061, 0.0793356559, -5.00977689e-05, 1.55259316e-08, -1.84210827e-12, 2323.94212, 29.6694132] - [24.6157809, 0.0298326582, -1.01553632e-05, 1.57167321e-09, -9.09859585e-14, -5791.23914, -92.6639768] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH7-5 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.03563061, 0.0793356559, -5.00977689e-05, 1.55259316e-08, -1.84210827e-12, 2323.94212, 29.6694132] - [24.6157809, 0.0298326582, -1.01553632e-05, 1.57167321e-09, -9.09859585e-14, -5791.23914, -92.6639768] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121OOH7-6 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.30642007, 0.0815285431, -5.41473236e-05, 1.83299134e-08, -2.51867519e-12, 2367.5381, 27.030416] - [25.5394874, 0.0294776149, -1.01263596e-05, 1.57675986e-09, -9.16674134e-14, -5934.24551, -98.5518116] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H122OOH4-2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [2.25720541, 0.0797006851, -5.13957142e-05, 1.67101179e-08, -2.17194895e-12, 4832.71962, 26.8060051] - [24.7505855, 0.0299476503, -1.02441851e-05, 1.59053083e-09, -9.22820924e-14, -3256.11476, -94.9833423] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H122OOH5-3 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.40674536, 0.0839962155, -6.04362884e-05, 2.28637832e-08, -3.56243886e-12, 3427.53252, 23.629419] - [25.4083, 0.0290596447, -9.86492566e-06, 1.52372612e-09, -8.8084222e-14, -4434.9361, -99.4655436] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H122OOH5-2 composition: {C: 7, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [2.40674536, 0.0839962155, -6.04362884e-05, 2.28637832e-08, -3.56243886e-12, 3427.53252, 23.629419] - [25.4083, 0.0290596447, -9.86492566e-06, 1.52372612e-09, -8.8084222e-14, -4434.9361, -99.4655436] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121-3,4OOH composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.13726529, 0.0982537368, -6.29200361e-05, 1.79698479e-08, -1.65537466e-12, -3.37483561e+04, 30.3038509] - [34.0439029, 0.0295028686, -1.02454738e-05, 1.60765148e-09, -9.39890605e-14, -4.51867184e+04, -142.73855] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H121O-3-4OOH composition: {C: 7, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [3.59781665, 0.0913476286, -6.997746e-05, 2.77806839e-08, -4.45144905e-12, -1.72749559e+04, 18.4962491] - [28.8175859, 0.028288662, -9.50766196e-06, 1.458631e-09, -8.39220512e-14, -2.55128415e+04, -115.298061] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O' - name: C7H121-3,5OOH composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.13726529, 0.0982537368, -6.29200361e-05, 1.79698479e-08, -1.65537466e-12, -3.37483561e+04, 30.3038509] - [34.0439029, 0.0295028686, -1.02454738e-05, 1.60765148e-09, -9.39890605e-14, -4.51867184e+04, -142.73855] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H121O-3-5OOH composition: {C: 7, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [3.59781665, 0.0913476286, -6.997746e-05, 2.77806839e-08, -4.45144905e-12, -1.72749559e+04, 18.4962491] - [28.8175859, 0.028288662, -9.50766196e-06, 1.458631e-09, -8.39220512e-14, -2.55128415e+04, -115.298061] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O' - name: C7H121-3,6OOH composition: {C: 7, H: 14, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [2.13726529, 0.0982537368, -6.29200361e-05, 1.79698479e-08, -1.65537466e-12, -3.37483561e+04, 30.3038509] - [34.0439029, 0.0295028686, -1.02454738e-05, 1.60765148e-09, -9.39890605e-14, -4.51867184e+04, -142.73855] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 489.671 diameter: 6.234 polarizability: 14.41 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13-1D3OOH' - name: C7H121O-3-6OOH composition: {C: 7, H: 13, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [3.59781665, 0.0913476286, -6.997746e-05, 2.77806839e-08, -4.45144905e-12, -1.72749559e+04, 18.4962491] - [28.8175859, 0.028288662, -9.50766196e-06, 1.458631e-09, -8.39220512e-14, -2.55128415e+04, -115.298061] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 521.062 diameter: 6.465 polarizability: 15.15 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O' - name: C7H121O2-4 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [-5.41677848, 0.0983076967, -8.09239889e-05, 3.47229468e-08, -5.97991917e-12, -1.12698638e+04, 55.3573092] - [20.8786453, 0.0285764594, -9.49619074e-06, 1.44545574e-09, -8.269869e-14, -1.94632008e+04, -82.7341826] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O3-4 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1425.0, 5000.0] data: - [-4.67855925, 0.0991021534, -8.11299966e-05, 3.37811675e-08, -5.5846355e-12, -1.06058269e+04, 50.8958332] - [23.3841975, 0.0261595347, -8.69837743e-06, 1.32511717e-09, -7.58755661e-14, -1.94155511e+04, -96.8647327] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O3-5 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-7.97896923, 0.108993823, -9.38258348e-05, 4.12935739e-08, -7.21027694e-12, -1.0839067e+04, 65.9788918] - [22.1482866, 0.0276320768, -9.2026536e-06, 1.4031975e-09, -8.03886189e-14, -2.00433742e+04, -91.6553123] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O3-6 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-10.0577, 0.113552281, -9.74956007e-05, 4.26948272e-08, -7.41260871e-12, -2.04726776e+04, 75.5930455] - [21.5365915, 0.028541311, -9.50954222e-06, 1.45047524e-09, -8.3118579e-14, -3.01448657e+04, -89.8086771] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O4-5 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-4.97444103, 0.100462065, -8.31108448e-05, 3.49281127e-08, -5.81900162e-12, -1.05878724e+04, 52.239465] - [23.4495532, 0.0260274455, -8.63682149e-06, 1.31391504e-09, -7.51609918e-14, -1.94498829e+04, -97.2172064] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O4-6 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1420.0, 5000.0] data: - [-8.24165609, 0.11018765, -9.55789576e-05, 4.23107389e-08, -7.41777842e-12, -1.08253958e+04, 67.1738823] - [22.1926895, 0.027517079, -9.14667564e-06, 1.39282094e-09, -7.97199306e-14, -2.00687848e+04, -91.885592] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O4-7 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1416.0, 5000.0] data: - [-10.4336155, 0.11267475, -9.46301964e-05, 4.06420394e-08, -6.95452493e-12, -1.83400504e+04, 78.8224538] - [21.2461454, 0.0291607165, -9.8031386e-06, 1.50443866e-09, -8.65841556e-14, -2.823627e+04, -87.6819871] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O5-6 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [-4.97444103, 0.100462065, -8.31108448e-05, 3.49281127e-08, -5.81900162e-12, -1.05878724e+04, 52.239465] - [23.4495532, 0.0260274455, -8.63682149e-06, 1.31391504e-09, -7.51609918e-14, -1.94498829e+04, -97.2172064] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O5-7 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1415.0, 5000.0] data: - [-8.40077073, 0.108306804, -9.12675238e-05, 3.9438258e-08, -6.79627862e-12, -8698.88284, 69.4249305] - [21.8436165, 0.0282554176, -9.49585289e-06, 1.45691959e-09, -8.38329846e-14, -1.81275173e+04, -89.4430129] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121O6-7 composition: {C: 7, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1419.0, 5000.0] data: - [-4.96760033, 0.0978218125, -7.78602501e-05, 3.15559302e-08, -5.09819173e-12, -8484.44262, 53.7338593] - [22.979006, 0.0268444426, -9.00696494e-06, 1.38058844e-09, -7.93940521e-14, -1.7447828e+04, -94.045357] note: '\COMMENT: 27/19' transport: model: gas geometry: nonlinear well-depth: 511.5 diameter: 6.297 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14O1-2' - name: C7H121OOH3-4O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.07819765, 0.0951372475, -6.87602405e-05, 2.56277393e-08, -3.89152371e-12, -1.68611986e+04, 31.5243471] - [29.296673, 0.0307979991, -1.05479458e-05, 1.63915703e-09, -9.5166416e-14, -2.62043565e+04, -114.330048] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH3-5O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.07819765, 0.0951372475, -6.87602405e-05, 2.56277393e-08, -3.89152371e-12, -1.68611986e+04, 31.5243471] - [29.296673, 0.0307979991, -1.05479458e-05, 1.63915703e-09, -9.5166416e-14, -2.62043565e+04, -114.330048] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH3-6O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.07819765, 0.0951372475, -6.87602405e-05, 2.56277393e-08, -3.89152371e-12, -1.68611986e+04, 31.5243471] - [29.296673, 0.0307979991, -1.05479458e-05, 1.63915703e-09, -9.5166416e-14, -2.62043565e+04, -114.330048] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH4-3O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.07819765, 0.0951372475, -6.87602405e-05, 2.56277393e-08, -3.89152371e-12, -1.68611986e+04, 31.5243471] - [29.296673, 0.0307979991, -1.05479458e-05, 1.63915703e-09, -9.5166416e-14, -2.62043565e+04, -114.330048] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH4-5O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.07632543, 0.101337195, -8.22404303e-05, 3.44787344e-08, -5.81119239e-12, -1.85698946e+04, 23.1195898] - [31.3986524, 0.0283302241, -9.54824352e-06, 1.46784284e-09, -8.457938e-14, -2.76196323e+04, -126.388274] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH4-6O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.07632543, 0.101337195, -8.22404303e-05, 3.44787344e-08, -5.81119239e-12, -1.85698946e+04, 23.1195898] - [31.3986524, 0.0283302241, -9.54824352e-06, 1.46784284e-09, -8.457938e-14, -2.76196323e+04, -126.388274] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH4-7O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.60912118, 0.0974097379, -6.99315643e-05, 2.49461719e-08, -3.51956929e-12, -1.63238757e+04, 27.6174629] - [32.2081225, 0.028666371, -9.89173587e-06, 1.54525297e-09, -9.0052756e-14, -2.65251185e+04, -131.292423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH5-3O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.07819765, 0.0951372475, -6.87602405e-05, 2.56277393e-08, -3.89152371e-12, -1.68611986e+04, 31.5243471] - [29.296673, 0.0307979991, -1.05479458e-05, 1.63915703e-09, -9.5166416e-14, -2.62043565e+04, -114.330048] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH5-4O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.07632543, 0.101337195, -8.22404303e-05, 3.44787344e-08, -5.81119239e-12, -1.85698946e+04, 23.1195898] - [31.3986524, 0.0283302241, -9.54824352e-06, 1.46784284e-09, -8.457938e-14, -2.76196323e+04, -126.388274] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH5-6O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.07632543, 0.101337195, -8.22404303e-05, 3.44787344e-08, -5.81119239e-12, -1.85698946e+04, 23.1195898] - [31.3986524, 0.0283302241, -9.54824352e-06, 1.46784284e-09, -8.457938e-14, -2.76196323e+04, -126.388274] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH5-7O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.60912118, 0.0974097379, -6.99315643e-05, 2.49461719e-08, -3.51956929e-12, -1.63238757e+04, 27.6174629] - [32.2081225, 0.028666371, -9.89173587e-06, 1.54525297e-09, -9.0052756e-14, -2.65251185e+04, -131.292423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH6-3O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [2.07819765, 0.0951372475, -6.87602405e-05, 2.56277393e-08, -3.89152371e-12, -1.68611986e+04, 31.5243471] - [29.296673, 0.0307979991, -1.05479458e-05, 1.63915703e-09, -9.5166416e-14, -2.62043565e+04, -114.330048] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH6-4O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.07632543, 0.101337195, -8.22404303e-05, 3.44787344e-08, -5.81119239e-12, -1.85698946e+04, 23.1195898] - [31.3986524, 0.0283302241, -9.54824352e-06, 1.46784284e-09, -8.457938e-14, -2.76196323e+04, -126.388274] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH6-5O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [3.07632543, 0.101337195, -8.22404303e-05, 3.44787344e-08, -5.81119239e-12, -1.85698946e+04, 23.1195898] - [31.3986524, 0.0283302241, -9.54824352e-06, 1.46784284e-09, -8.457938e-14, -2.76196323e+04, -126.388274] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH6-7O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.60912118, 0.0974097379, -6.99315643e-05, 2.49461719e-08, -3.51956929e-12, -1.63238757e+04, 27.6174629] - [32.2081225, 0.028666371, -9.89173587e-06, 1.54525297e-09, -9.0052756e-14, -2.65251185e+04, -131.292423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH7-4O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.60912118, 0.0974097379, -6.99315643e-05, 2.49461719e-08, -3.51956929e-12, -1.63238757e+04, 27.6174629] - [32.2081225, 0.028666371, -9.89173587e-06, 1.54525297e-09, -9.0052756e-14, -2.65251185e+04, -131.292423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH7-5O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.60912118, 0.0974097379, -6.99315643e-05, 2.49461719e-08, -3.51956929e-12, -1.63238757e+04, 27.6174629] - [32.2081225, 0.028666371, -9.89173587e-06, 1.54525297e-09, -9.0052756e-14, -2.65251185e+04, -131.292423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H121OOH7-6O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [2.60912118, 0.0974097379, -6.99315643e-05, 2.49461719e-08, -3.51956929e-12, -1.63238757e+04, 27.6174629] - [32.2081225, 0.028666371, -9.89173587e-06, 1.54525297e-09, -9.0052756e-14, -2.65251185e+04, -131.292423] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H122OOH4-1O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.6206005, 0.0971639542, -7.18226411e-05, 2.74823315e-08, -4.28611075e-12, -1.48838714e+04, 35.0267604] - [29.2772503, 0.0307386093, -1.05106589e-05, 1.63158586e-09, -9.46546779e-14, -2.42678447e+04, -112.795222] note: '\COMMENT: 9' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H122OOH6-1O2 composition: {C: 7, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [1.57449844, 0.102229579, -8.18245952e-05, 3.40858422e-08, -5.74829586e-12, -1.62573175e+04, 32.7741575] - [30.0839453, 0.0295817731, -1.00096424e-05, 1.54294312e-09, -8.90765013e-14, -2.54955683e+04, -118.095699] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 600.6 diameter: 7.229 dipole: 1.8 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14OOH1-2O2' - name: C7H11D14-3OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.16167235, 0.0810374188, -5.68527467e-05, 2.08028778e-08, -3.12301809e-12, -7536.89067, 30.9904955] - [23.5165281, 0.0285526324, -9.69266699e-06, 1.49715242e-09, -8.65509021e-14, -1.52593021e+04, -88.9492621] note: '\COMMENT: COPIED FROM C7H11D15-3OOH 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D15-3OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.16167235, 0.0810374188, -5.68527467e-05, 2.08028778e-08, -3.12301809e-12, -7536.89067, 30.9904955] - [23.5165281, 0.0285526324, -9.69266699e-06, 1.49715242e-09, -8.65509021e-14, -1.52593021e+04, -88.9492621] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D16-3OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.894681279, 0.0841845006, -6.17013844e-05, 2.37663368e-08, -3.76843051e-12, -6452.68275, 32.0760289] - [24.1527591, 0.0282143908, -9.6193994e-06, 1.49013523e-09, -8.63179993e-14, -1.43675327e+04, -92.2539718] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D15-4OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [1.16167235, 0.0810374188, -5.68527467e-05, 2.08028778e-08, -3.12301809e-12, -7536.89067, 30.9904955] - [23.5165281, 0.0285526324, -9.69266699e-06, 1.49715242e-09, -8.65509021e-14, -1.52593021e+04, -88.9492621] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D16-4OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [1.12986005, 0.088329442, -7.06442513e-05, 2.97979516e-08, -5.11042505e-12, -7877.35482, 28.4530451] - [24.8647801, 0.0271143052, -9.13154137e-06, 1.40278577e-09, -8.0781484e-14, -1.55184548e+04, -96.9277464] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D13-5OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-1.28794588, 0.10132553, -8.89465738e-05, 4.02504152e-08, -7.24948652e-12, -1.04254853e+04, 37.3027584] - [26.2823227, 0.0258939861, -8.7079474e-06, 1.33646709e-09, -7.69143333e-14, -1.88347914e+04, -106.747507] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D13-6OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1410.0, 5000.0] data: - [-1.28794588, 0.10132553, -8.89465738e-05, 4.02504152e-08, -7.24948652e-12, -1.04254853e+04, 37.3027584] - [26.2823227, 0.0258939861, -8.7079474e-06, 1.33646709e-09, -7.69143333e-14, -1.88347914e+04, -106.747507] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D14-6OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [0.787564815, 0.0820268951, -5.77119869e-05, 2.11719069e-08, -3.18925338e-12, -6918.90334, 32.9576796] - [23.5106658, 0.0287086282, -9.77889405e-06, 1.51391125e-09, -8.7657859e-14, -1.47788314e+04, -88.9807501] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D13-7OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-1.71842891, 0.0993632322, -8.36420894e-05, 3.65645575e-08, -6.43752201e-12, -8226.73234, 41.2680883] - [25.9452028, 0.0267233882, -9.11322048e-06, 1.41206762e-09, -8.18135503e-14, -1.70138979e+04, -104.427277] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D14-7OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [0.583913018, 0.0839915965, -6.08870607e-05, 2.32800262e-08, -3.68598273e-12, -6136.28619, 33.3940072] - [23.8389687, 0.0286208161, -9.79058799e-06, 1.52008781e-09, -8.81929069e-14, -1.4137956e+04, -91.1785887] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H11D15-7OOH composition: {C: 7, H: 12, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.547294407, 0.0894034919, -6.87435246e-05, 2.77797021e-08, -4.5945348e-12, -5530.69914, 38.9998602] - [24.1956581, 0.0279876648, -9.50172273e-06, 1.46786157e-09, -8.48694329e-14, -1.37507447e+04, -92.5830445] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 485.811 diameter: 6.205 polarizability: 14.07 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7Y24' - name: C7H121KET34 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-0.633810049, 0.100923174, -8.00334027e-05, 3.23949046e-08, -5.3078609e-12, -3.43456854e+04, 40.0988911] - [29.8856333, 0.0261146058, -9.04801949e-06, 1.41766666e-09, -8.27997299e-14, -4.45583203e+04, -122.508925] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET35 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.71334383, 0.0799866371, -5.28125537e-05, 1.71986005e-08, -2.16749858e-12, -3.65889996e+04, 18.8653947] - [26.980008, 0.0277777747, -9.43911102e-06, 1.45932774e-09, -8.44295532e-14, -4.4794538e+04, -106.701572] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET36 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [3.71334383, 0.0799866371, -5.28125537e-05, 1.71986005e-08, -2.16749858e-12, -3.65889996e+04, 18.8653947] - [26.980008, 0.0277777747, -9.43911102e-06, 1.45932774e-09, -8.44295532e-14, -4.4794538e+04, -106.701572] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET43 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1362.0, 5000.0] data: - [1.24001444, 0.0878585367, -5.2299043e-05, 1.26202189e-08, -6.89455069e-13, -3.26495825e+04, 29.7343352] - [32.210887, 0.0255307008, -9.16129865e-06, 1.46868064e-09, -8.71364666e-14, -4.43226134e+04, -140.020608] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET45 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-2.55562163, 0.111478337, -9.22232603e-05, 3.84908164e-08, -6.47116807e-12, -3.35970767e+04, 47.1789355] - [32.3925463, 0.0249397423, -8.8545413e-06, 1.40957977e-09, -8.32255189e-14, -4.52297304e+04, -138.758933] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET46 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [1.56891535, 0.0914652505, -6.61698089e-05, 2.38747681e-08, -3.43134794e-12, -3.58058475e+04, 26.9854531] - [29.5572803, 0.0264880134, -9.19303126e-06, 1.44162304e-09, -8.42367212e-14, -4.54821565e+04, -123.333463] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET47 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [1.26647947, 0.0888858265, -5.98443365e-05, 1.94721297e-08, -2.44522693e-12, -3.36255286e+04, 30.3658271] - [29.3060701, 0.0271517325, -9.52313355e-06, 1.5038038e-09, -8.8292135e-14, -4.3687189e+04, -121.475013] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET53 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [3.9244823, 0.0731405906, -4.02348391e-05, 8.463893e-09, -9.05017612e-14, -3.57077315e+04, 20.6217143] - [26.238724, 0.027545019, -9.18461895e-06, 1.40272032e-09, -8.04886613e-14, -4.38938562e+04, -101.17416] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET54 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-0.103998922, 0.0976333287, -7.53859947e-05, 2.91775756e-08, -4.49456951e-12, -3.48957821e+04, 37.8914286] - [29.764939, 0.0251361066, -8.48872159e-06, 1.3085732e-09, -7.56051464e-14, -4.48416073e+04, -121.302313] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET56 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-0.103998922, 0.0976333287, -7.53859947e-05, 2.91775756e-08, -4.49456951e-12, -3.48957821e+04, 37.8914286] - [29.764939, 0.0251361066, -8.48872159e-06, 1.3085732e-09, -7.56051464e-14, -4.48416073e+04, -121.302313] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET57 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 2038.0, 5000.0] data: - [2.94798723, 0.0790422083, -5.01367966e-05, 1.52967235e-08, -1.762827e-12, -3.48190251e+04, 24.5471693] - [24.0554047, 0.0306481202, -1.06188383e-05, 1.67153939e-09, -9.81466748e-14, -4.17806119e+04, -88.461132] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET63 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [3.25871191, 0.0782261831, -5.00607047e-05, 1.55813588e-08, -1.81715514e-12, -3.56063503e+04, 23.8497243] - [25.6389936, 0.028475171, -9.58430363e-06, 1.47223265e-09, -8.47913548e-14, -4.35181834e+04, -97.0522037] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET64 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1411.0, 5000.0] data: - [3.31218211, 0.0828083635, -5.92464047e-05, 2.16198234e-08, -3.14603467e-12, -3.69941542e+04, 21.1423866] - [26.5769483, 0.0271249499, -9.00305475e-06, 1.37000125e-09, -7.83891806e-14, -4.4802798e+04, -103.098922] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET65 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.917278091, 0.103154902, -8.54307691e-05, 3.60593538e-08, -6.10008736e-12, -3.47674565e+04, 41.841469] - [29.6746678, 0.025154777, -8.48141925e-06, 1.30592771e-09, -7.5387796e-14, -4.46423554e+04, -119.982075] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET67 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.544749738, 0.0996544395, -7.82739909e-05, 3.08500888e-08, -4.83894652e-12, -3.26325362e+04, 41.091976] - [29.8545516, 0.0250104253, -8.43467262e-06, 1.29904294e-09, -7.50065879e-14, -4.26636339e+04, -120.614333] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET74 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.6247232, 0.0863332943, -6.19265756e-05, 2.23753064e-08, -3.21242379e-12, -3.31642067e+04, 24.2919859] - [27.8117865, 0.0269032182, -9.10285384e-06, 1.40344017e-09, -8.10440029e-14, -4.17276052e+04, -110.559085] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET75 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1405.0, 5000.0] data: - [2.6247232, 0.0863332943, -6.19265756e-05, 2.23753064e-08, -3.21242379e-12, -3.31642067e+04, 24.2919859] - [27.8117865, 0.0269032182, -9.10285384e-06, 1.40344017e-09, -8.10440029e-14, -4.17276052e+04, -110.559085] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET76 composition: {C: 7, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-1.72804758, 0.107169822, -8.87565987e-05, 3.71414991e-08, -6.22411986e-12, -3.09174364e+04, 45.5734776] - [30.9775435, 0.0247928993, -8.51467502e-06, 1.32709636e-09, -7.72525722e-14, -4.15862526e+04, -127.807903] note: '\COMMENT: 7/19' transport: model: gas geometry: nonlinear well-depth: 519.249 diameter: 6.452 polarizability: 14.98 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12' - name: C7H121KET34O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1376.0, 5000.0] data: - [3.44255577, 0.0682951275, -3.54861871e-05, 6.4099771e-09, 1.65191589e-13, -1.76212196e+04, 19.8729423] - [25.48413, 0.0260727156, -9.13230336e-06, 1.44075586e-09, -8.45351577e-14, -2.61655616e+04, -101.731748] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET35O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [4.19332812, 0.064547918, -3.27428405e-05, 5.5082448e-09, 3.12691831e-13, -1.84307788e+04, 15.5414474] - [23.8987086, 0.026381108, -9.00892291e-06, 1.39755682e-09, -8.10506495e-14, -2.59520372e+04, -92.8964643] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET36O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [4.19332812, 0.064547918, -3.27428405e-05, 5.5082448e-09, 3.12691831e-13, -1.84307788e+04, 15.5414474] - [23.8987086, 0.026381108, -9.00892291e-06, 1.39755682e-09, -8.10506495e-14, -2.59520372e+04, -92.8964643] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET43O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [1.40448527, 0.0810751345, -5.29875859e-05, 1.62754523e-08, -1.86034789e-12, -1.68969508e+04, 27.1565276] - [27.8363902, 0.024439081, -8.65250129e-06, 1.37482919e-09, -8.10670585e-14, -2.65535838e+04, -116.559941] note: '\COMMENT: COPIED FROM: C7H121KET45O 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET45O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1379.0, 5000.0] data: - [1.40448527, 0.0810751345, -5.29875859e-05, 1.62754523e-08, -1.86034789e-12, -1.68969508e+04, 27.1565276] - [27.8363902, 0.024439081, -8.65250129e-06, 1.37482919e-09, -8.10670585e-14, -2.65535838e+04, -116.559941] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET46O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1543.0, 5000.0] data: - [2.61662558, 0.0722960033, -3.66852272e-05, 4.77308772e-09, 8.96465208e-13, -1.77204898e+04, 21.8719365] - [27.958379, 0.0241194725, -8.49596443e-06, 1.34569781e-09, -7.9184777e-14, -2.74277783e+04, -117.815325] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET47O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1672.0, 5000.0] data: - [1.47275488, 0.0761706947, -4.36956726e-05, 1.03746852e-08, -6.40936803e-13, -1.54718865e+04, 27.7608532] - [23.8333934, 0.0293698451, -1.08064387e-05, 1.76772886e-09, -1.06502916e-13, -2.32650627e+04, -93.5500101] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET53O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1426.0, 5000.0] data: - [4.96365528, 0.058262166, -2.08857867e-05, -2.98108305e-09, 2.35859127e-12, -1.89481233e+04, 12.5956448] - [24.5616321, 0.025146683, -8.45704044e-06, 1.29998386e-09, -7.49585118e-14, -2.67941046e+04, -96.7735742] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET54O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [4.18144891, 0.0660892701, -3.56362717e-05, 7.48028331e-09, -1.47814583e-13, -1.82473897e+04, 16.3286024] - [24.2293826, 0.0261468144, -8.93860198e-06, 1.38768889e-09, -8.05214007e-14, -2.58114377e+04, -93.6394206] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET56O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [4.18144891, 0.0660892701, -3.56362717e-05, 7.48028331e-09, -1.47814583e-13, -1.82473897e+04, 16.3286024] - [24.2293826, 0.0261468144, -8.93860198e-06, 1.38768889e-09, -8.05214007e-14, -2.58114377e+04, -93.6394206] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET57O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1322.0, 5000.0] data: - [5.12508731, 0.059350155, -2.48464795e-05, 5.88918784e-11, 1.65057755e-12, -1.70122732e+04, 12.4381526] - [24.1189736, 0.0249420956, -8.25959341e-06, 1.25605807e-09, -7.18735762e-14, -2.43524422e+04, -92.6826212] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET63O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1456.0, 5000.0] data: - [4.52100039, 0.0667225655, -3.97698323e-05, 1.0632399e-08, -8.41892866e-13, -1.89953768e+04, 13.8943627] - [23.772725, 0.0252160927, -8.3371769e-06, 1.26545987e-09, -7.22827577e-14, -2.58537711e+04, -90.4360278] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET64O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1462.0, 5000.0] data: - [4.23691343, 0.0680349994, -4.17660083e-05, 1.18146655e-08, -1.08667773e-12, -1.89787581e+04, 15.1853376] - [23.8213359, 0.0250588987, -8.25918275e-06, 1.25095005e-09, -7.13476058e-14, -2.58748208e+04, -90.6717573] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET65O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [3.40519818, 0.0688724188, -3.7387164e-05, 7.82450492e-09, -1.53192248e-13, -1.80695017e+04, 20.5700906] - [25.0833279, 0.0260857514, -9.06319628e-06, 1.42221081e-09, -8.3138551e-14, -2.63215922e+04, -98.538728] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET67O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1669.0, 5000.0] data: - [5.95901324, 0.0583462279, -2.46358232e-05, 1.75634353e-09, 7.94350056e-13, -1.62497843e+04, 8.50696509] - [21.8497895, 0.0298067299, -1.06801486e-05, 1.7189242e-09, -1.0247514e-13, -2.22539202e+04, -79.409361] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET74O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.62977778, 0.0708650393, -4.26267763e-05, 1.12153042e-08, -8.33618261e-13, -1.5155421e+04, 18.0149409] - [25.2349697, 0.024915576, -8.43412749e-06, 1.30091904e-09, -7.51529751e-14, -2.29411721e+04, -99.3376146] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET75O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [3.62977778, 0.0708650393, -4.26267763e-05, 1.12153042e-08, -8.33618261e-13, -1.5155421e+04, 18.0149409] - [25.2349697, 0.024915576, -8.43412749e-06, 1.30091904e-09, -7.51529751e-14, -2.29411721e+04, -99.3376146] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121KET76O composition: {C: 7, H: 11, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1381.0, 5000.0] data: - [2.59611214, 0.0735558292, -4.282701e-05, 1.0494607e-08, -6.47982582e-13, -1.42339817e+04, 24.1738616] - [26.3106338, 0.0253608012, -8.88497688e-06, 1.40200372e-09, -8.22739874e-14, -2.31248891e+04, -105.636353] note: '\COMMENT: 19' transport: model: gas geometry: nonlinear well-depth: 487.745 diameter: 6.219 polarizability: 14.24 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7KET12O' - name: C7H121-3 composition: {C: 7, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-2.76037693, 0.087380551, -7.01961972e-05, 2.97523646e-08, -5.13499948e-12, 1876.44921, 40.9167241] - [20.8823245, 0.0265357432, -8.99371014e-06, 1.38758967e-09, -8.01488874e-14, -5771.01042, -84.0624583] note: '\COMMENT: 9/25/19' transport: model: gas geometry: nonlinear well-depth: 420.102 diameter: 5.698 polarizability: 12.93 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13' - name: C7H121-4 composition: {C: 7, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.627652501, 0.0727185243, -4.83863807e-05, 1.70232958e-08, -2.50448189e-12, 3993.23725, 33.8348286] - [18.8470935, 0.0283918052, -9.66135693e-06, 1.49459481e-09, -8.64903683e-14, -2938.8629, -71.2564391] note: '\COMMENT: 25/19' transport: model: gas geometry: nonlinear well-depth: 420.102 diameter: 5.698 polarizability: 12.93 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13' - name: C7H121-5 composition: {C: 7, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.114989839, 0.0711445322, -4.67658446e-05, 1.62839834e-08, -2.37689827e-12, 3353.89642, 31.2217996] - [18.7590389, 0.0284142054, -9.65723983e-06, 1.49269801e-09, -8.63285164e-14, -3394.33235, -70.7207075] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 420.102 diameter: 5.698 polarizability: 12.93 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13' - name: C7H121-6 composition: {C: 7, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.388967983, 0.0745410522, -5.20499687e-05, 1.93986283e-08, -3.02252994e-12, 4432.64958, 32.2907933] - [19.4957163, 0.0277768519, -9.43504345e-06, 1.45778987e-09, -8.42874269e-14, -2485.58032, -74.4631336] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 420.102 diameter: 5.698 polarizability: 12.93 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13' - name: CVCCVCCOJCC composition: {C: 7, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-0.2897661, 0.0858511848, -6.98336524e-05, 2.93030054e-08, -4.93318698e-12, 7612.04483, 31.0883485] - [23.632627, 0.0239342086, -8.04165403e-06, 1.23360565e-09, -7.09752159e-14, 8.0280635, -95.0788573] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 452.061 diameter: 5.948 polarizability: 13.33 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: I24C7D13-1AOR' - name: CVCCJCVCCC composition: {C: 7, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-1.11817293, 0.0727468471, -5.10533742e-05, 1.90197617e-08, -2.95086141e-12, 2.08465302e+04, 36.018375] - [18.5239492, 0.0265421486, -9.02365398e-06, 1.39512811e-09, -8.07029589e-14, 1.40243938e+04, -69.4120127] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 417.868 diameter: 5.68 polarizability: 12.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13-5' - name: CVCCOJCVCCC composition: {C: 7, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1515.0, 5000.0] data: - [2.46087929, 0.0705103057, -3.26072443e-05, 1.17674511e-09, 1.83157811e-12, 9542.53418, 17.4534282] - [29.7452982, 0.0211867919, -7.64804639e-06, 1.23094785e-09, -7.32329779e-14, -1149.8873, -133.827556] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 452.061 diameter: 5.948 polarizability: 13.33 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: I24C7D13-1AOR' - name: CVCCJCCVCC composition: {C: 7, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-0.612543316, 0.0712025541, -4.94751199e-05, 1.83058848e-08, -2.82878796e-12, 2.02082921e+04, 33.4382282] - [18.4368375, 0.0265638438, -9.01932808e-06, 1.3932033e-09, -8.05396917e-14, 1.35683188e+04, -68.8822559] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 417.868 diameter: 5.68 polarizability: 12.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13-5' - name: CVCCOJCCVCC composition: {C: 7, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1406.0, 5000.0] data: - [2.4833281, 0.0692815164, -4.63308138e-05, 1.59194775e-08, -2.20524149e-12, 9065.45199, 20.7613663] - [21.3392717, 0.0258967813, -8.71961449e-06, 1.33935211e-09, -7.7123723e-14, 2496.09917, -80.6636209] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 452.061 diameter: 5.948 polarizability: 13.33 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: I24C7D13-1AOR' - name: CVCCJCCCVC composition: {C: 7, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.881361236, 0.0745748162, -5.47207462e-05, 2.13962499e-08, -3.46908723e-12, 2.12862902e+04, 34.4835464] - [19.1745156, 0.0259260882, -8.79711026e-06, 1.35830541e-09, -7.84997912e-14, 1.44763599e+04, -72.6310133] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 417.868 diameter: 5.68 polarizability: 12.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NC7D13-5' - name: CVCCOJCCCVC composition: {C: 7, H: 11, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [2.21205146, 0.0725922821, -5.13593164e-05, 1.88371935e-08, -2.80403894e-12, 1.01453199e+04, 21.8308213] - [22.1205768, 0.0252410885, -8.49571077e-06, 1.30468109e-09, -7.5117517e-14, 3374.49399, -84.6901901] note: '\COMMENT: 10/19' transport: model: gas geometry: nonlinear well-depth: 452.061 diameter: 5.948 polarizability: 13.33 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: I24C7D13-1AOR' - name: C5D2Y1-1R composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.767163837, 0.0523888982, -3.85650887e-05, 1.48263722e-08, -2.35263797e-12, -236.668558, 25.0746199] - [15.8396423, 0.0166571765, -5.74155776e-06, 8.96152306e-10, -5.21898413e-14, -5439.55462, -55.7243534] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 482.331 diameter: 5.306 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: IC3H5COCH2' - name: C4Y1-3OR composition: {C: 4, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1417.0, 5000.0] data: - [4.01589124, 0.0361077425, -1.13014099e-05, -3.57760345e-09, 1.97543469e-12, -2.13575497e+04, 11.5538433] - [16.4998473, 0.0158390093, -5.41015815e-06, 8.39905247e-10, -4.87505919e-14, -2.64255263e+04, -58.3764957] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.4 diameter: 5.352 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: TC3H6OCHO' - name: C6D2Y1 composition: {C: 6, H: 10, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-0.269585026, 0.0698099901, -5.04217305e-05, 1.90982509e-08, -2.99716926e-12, -2.16923258e+04, 30.5709242] - [19.5305471, 0.0232320952, -7.9972199e-06, 1.24699364e-09, -7.256875e-14, -2.85719761e+04, -75.7135584] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H14-1' - name: C6D2Y1-1R composition: {C: 6, H: 9, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.503660007, 0.0650190464, -4.73912739e-05, 1.80513164e-08, -2.84079598e-12, -3163.9955, 28.0316159] - [19.1108039, 0.0211064142, -7.2783819e-06, 1.13627682e-09, -6.6181888e-14, -9608.86866, -71.7888495] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H14-1 composition: {C: 7, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.707919938, 0.0801443405, -5.26749528e-05, 1.80746253e-08, -2.56560424e-12, -1.06454394e+04, 33.6888891] - [20.9738042, 0.0312079131, -1.06225093e-05, 1.64360171e-09, -9.51267104e-14, -1.83831368e+04, -83.4225904] note: |- <009_C7_002_C7H14-1C7H14-2\C7H14-3_PYROSPEC> \COMMENT: 9/27/19 transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14-2 composition: {C: 7, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-0.475911001, 0.0768831975, -4.7479071e-05, 1.49871562e-08, -1.92520522e-12, -1.17169681e+04, 32.8173159] - [20.2991745, 0.0318135847, -1.08388346e-05, 1.6781523e-09, -9.71705999e-14, -1.93318417e+04, -80.074458] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H14-3 composition: {C: 7, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-0.702630447, 0.0780137436, -4.93737481e-05, 1.61909913e-08, -2.18681484e-12, -1.17103007e+04, 33.8309951] - [20.2174775, 0.0318191128, -1.08260914e-05, 1.67459604e-09, -9.68988205e-14, -1.92924464e+04, -79.5527452] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H131-1 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [0.0916974437, 0.0775111497, -5.39226473e-05, 1.98619992e-08, -3.04018663e-12, 1.86470469e+04, 30.5424751] - [20.9731327, 0.0285570292, -9.68593723e-06, 1.49515792e-09, -8.63938744e-14, 1.13885024e+04, -81.5808867] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H131-2 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [0.0931631366, 0.0758236977, -5.04652141e-05, 1.77697714e-08, -2.63303531e-12, 1.68983297e+04, 30.9767366] - [20.7210195, 0.0293000533, -1.00572899e-05, 1.56495221e-09, -9.09316545e-14, 9481.39749, -80.5422565] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H131-3 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-1.224439, 0.0803086777, -5.55537745e-05, 2.02046358e-08, -3.04174034e-12, 6211.18123, 35.9883066] - [20.6581441, 0.0293506828, -9.98196067e-06, 1.54366939e-09, -8.93114107e-14, -1422.40286, -81.6202387] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H131-4 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.753497124, 0.0684664298, -3.78594336e-05, 9.26276396e-09, -6.33051595e-13, 1.24588732e+04, 30.4035584] - [19.8118252, 0.029477325, -9.99013054e-06, 1.54136564e-09, -8.90361615e-14, 5325.87583, -73.8464435] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H131-5 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.753497124, 0.0684664298, -3.78594336e-05, 9.26276396e-09, -6.33051595e-13, 1.24588732e+04, 30.4035584] - [19.8118252, 0.029477325, -9.99013054e-06, 1.54136564e-09, -8.90361615e-14, 5325.87583, -73.8464435] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H131-6 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [0.753497124, 0.0684664298, -3.78594336e-05, 9.26276396e-09, -6.33051595e-13, 1.24588732e+04, 30.4035584] - [19.8118252, 0.029477325, -9.99013054e-06, 1.54136564e-09, -8.90361615e-14, 5325.87583, -73.8464435] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H131-7 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.291900235, 0.0764317841, -5.1254872e-05, 1.80940475e-08, -2.65879991e-12, 1.40684507e+04, 34.0281977] - [20.3501573, 0.0292864422, -9.98040298e-06, 1.54547204e-09, -8.94960254e-14, 6749.20505, -77.2841965] note: '\COMMENT: 9/27/19' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H132-4 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.6886849, 0.0750330278, -4.76785604e-05, 1.65274591e-08, -2.66150078e-12, 5186.80295, 32.303513] - [20.2204603, 0.0298619421, -1.01919239e-05, 1.58015892e-09, -9.15931884e-14, -2515.03987, -81.4608162] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H132-5 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [1.65052849, 0.0623077727, -2.90992514e-05, 4.78094447e-09, 7.09479211e-14, 1.12388159e+04, 26.1034863] - [19.0854765, 0.0301791168, -1.02513232e-05, 1.58415277e-09, -9.16099642e-14, 4321.45444, -70.6099753] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H132-6 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [1.65052849, 0.0623077727, -2.90992514e-05, 4.78094447e-09, 7.09479211e-14, 1.12388159e+04, 26.1034863] - [19.0854765, 0.0301791168, -1.02513232e-05, 1.58415277e-09, -9.16099642e-14, 4321.45444, -70.6099753] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H132-7 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [0.0237676296, 0.0731827708, -4.71406535e-05, 1.69769397e-08, -2.87650045e-12, 1.29272856e+04, 32.3567905] - [19.9821175, 0.0296591221, -1.01244293e-05, 1.56973641e-09, -9.09863758e-14, 5582.11221, -76.1515796] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H133-1 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.408828699, 0.0736000277, -4.72163227e-05, 1.68606653e-08, -2.82724069e-12, 1.3073821e+04, 34.6511055] - [19.7137107, 0.0297943652, -1.01517896e-05, 1.57209319e-09, -9.104911e-14, 5670.08996, -74.7603526] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H133-5 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-1.12440527, 0.0755087533, -4.78430089e-05, 1.64592759e-08, -2.62140705e-12, 5332.36452, 34.601734] - [19.9813268, 0.0299618307, -1.02051724e-05, 1.58014428e-09, -9.15119629e-14, -2437.10645, -80.2326426] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H133-6 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [1.22009826, 0.062714948, -2.91792232e-05, 4.70089851e-09, 1.01165918e-13, 1.1385131e+04, 28.388381] - [18.8327779, 0.0303047716, -1.02765174e-05, 1.58631403e-09, -9.16678097e-14, 4398.34768, -69.3182766] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: C7H133-7 composition: {C: 7, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [-0.408828699, 0.0736000277, -4.72163227e-05, 1.68606653e-08, -2.82724069e-12, 1.3073821e+04, 34.6511055] - [19.7137107, 0.0297943652, -1.01517896e-05, 1.57209319e-09, -9.104911e-14, 5670.08996, -74.7603526] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 457.8 diameter: 6.173 dipole: 0.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C7H13' - name: H15DE25DM-AO composition: {C: 8, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1378.0, 5000.0] data: - [3.03691957, 0.0750640438, -4.17779534e-05, 1.07915725e-08, -9.97734397e-13, 6116.4978, 20.4746031] - [25.0985951, 0.0315085628, -1.10076915e-05, 1.73332426e-09, -1.01557468e-13, -2494.65338, -101.097942] note: |- <010_C8_001_H15DE25DM_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: H15DE25DM-SO composition: {C: 8, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [0.930464015, 0.0871669873, -5.99582593e-05, 2.15026041e-08, -3.21687573e-12, 4193.10073, 29.0924508] - [26.0152179, 0.0304295766, -1.05676513e-05, 1.65746547e-09, -9.68470091e-14, -4795.6852, -106.442472] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H8OOH1-2O2' - name: H15DE2M-T composition: {C: 7, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1389.0, 5000.0] data: - [0.388856066, 0.06702157, -4.29671268e-05, 1.42489875e-08, -1.96105571e-12, 3.03627273e+04, 29.5444186] - [19.0144729, 0.0261932198, -9.01183878e-06, 1.40455988e-09, -8.17075251e-14, 2.35551101e+04, -71.5568628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H5OH' - name: IC4H7CHO composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-1.20982776, 0.0592603375, -4.26960089e-05, 1.60356164e-08, -2.49347521e-12, -1.56205327e+04, 35.3137305] - [15.9171638, 0.0193357284, -6.70857943e-06, 1.05155191e-09, -6.14175906e-14, -2.16140735e+04, -56.7616631] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 476.0 diameter: 5.778 dipole: 2.6 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: H15DE25DM composition: {C: 8, H: 14} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-1.64721229, 0.0859222044, -5.7597311e-05, 2.04854866e-08, -3.05297856e-12, -432.261306, 40.5309695] - [21.3213816, 0.0333893387, -1.13593767e-05, 1.75700952e-09, -1.01665309e-13, -8586.13758, -83.3300492] note: |- <010_C8_001_H15DE25DM_PYROSPEC> \COMMENT: 8/ 9/19 transport: model: gas geometry: nonlinear well-depth: 464.8 diameter: 5.29 polarizability: 10.32 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C6H5OOH' - name: H15DE25DM-S composition: {C: 8, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-2.04235551, 0.0866261688, -5.99110976e-05, 2.1555163e-08, -3.18976697e-12, 1.50224279e+04, 39.6917763] - [22.1422958, 0.0306966055, -1.0461738e-05, 1.62037747e-09, -9.38578511e-14, 6560.45671, -90.4059585] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: O2CH2OCH2O2H' - name: H15DE25DM-A composition: {C: 8, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-2.21863377, 0.0891652629, -6.33360636e-05, 2.32007379e-08, -3.46329567e-12, 1.61971179e+04, 41.511662] - [23.3282646, 0.0293694154, -9.94258906e-06, 1.53368063e-09, -8.86030202e-14, 7373.19036, -95.5902415] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 395.0 diameter: 4.037 dipole: 1.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: O2CH2OCH2O2H' - name: L-C6H4 composition: {C: 6, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [0.29590225, 0.058053318, -6.7766756e-05, 4.3376762e-08, -1.1418864e-11, 6.0001371e+04, 22.31897] - [12.715182, 0.013839662, -4.376544e-06, 3.1541636e-10, 4.6619026e-14, 5.7031148e+04, -39.4646] note: |- <011_AROMATIC_001_CORE_TO_AROMATIC_LINKERS_PYROSPEC> \COMMENT: H6W/94 transport: model: gas geometry: nonlinear well-depth: 412.3 diameter: 5.349 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C-C6H4 composition: {C: 6, H: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-3.0991268, 0.054030564, -4.0839004e-05, 1.0738837e-08, 9.807849e-13, 5.2205711e+04, 37.415207] - [13.849209, 7.880792e-03, 1.8243836e-06, -2.1169166e-09, 3.7459977e-13, 4.744634e+04, -50.404953] note: '\COMMENT: H6W/94' transport: model: gas geometry: nonlinear well-depth: 464.8 diameter: 5.29 polarizability: 10.32 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H3 composition: {C: 6, H: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [1.1790619, 0.05554736, -7.3076168e-05, 5.2076736e-08, -1.5046964e-11, 8.5647312e+04, 19.179199] - [5.8188343, 0.027933408, -1.7825427e-05, 5.3702536e-09, -6.1707627e-13, 8.518825e+04, -0.92147827] note: '\COMMENT: H6W/94' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H2 composition: {C: 6, H: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-1.5932624, 0.080530145, -1.4800649e-04, 1.3300031e-07, -4.5332313e-11, 8.3273227e+04, 27.980873] - [13.226281, 7.3904302e-03, -2.2715381e-06, 2.5875217e-10, -5.5356741e-15, 8.0565258e+04, -41.201176] note: '\COMMENT: P 1/93' transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5OO composition: {C: 6, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-2.99164672, 0.070385715, -6.34400574e-05, 2.9154892e-08, -5.30706938e-12, 1.4132024e+04, 42.0142955] - [16.7078262, 0.0162326229, -5.4796963e-06, 8.4351006e-10, -4.86562431e-14, 8142.42915, -60.8346973] note: |- <011_AROMATIC_002_C6H6_HTOXID> \COMMENT: 3/26/ 9 THERM transport: model: gas geometry: nonlinear well-depth: 464.8 diameter: 5.29 polarizability: 10.32 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5OOH composition: {C: 6, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-4.03105975, 0.0796101888, -7.21655013e-05, 3.27610696e-08, -5.85584239e-12, -3109.73017, 45.4324978] - [19.2317474, 0.0163154699, -5.53448904e-06, 8.55059974e-10, -4.9458379e-14, -1.01971012e+04, -76.1674471] note: '\COMMENT: 3/26/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 464.8 diameter: 5.29 polarizability: 10.32 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H6 composition: {C: 6, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.504818632, 0.0185020642, 7.38345881e-05, -1.18135741e-07, 5.07210429e-11, 8552.47913, 21.6412893] - [11.0809576, 0.0207176746, -7.52145991e-06, 1.22320984e-09, -7.36091279e-14, 4306.41035, -40.041331] note: |- <011_AROMATIC_002_C6H6_PYROSPEC> \COMMENT: G 6/01 transport: model: gas geometry: nonlinear well-depth: 468.5 diameter: 5.23 polarizability: 10.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: FULVENE composition: {C: 6, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 5000.0] data: - [-0.71813191, 0.037934312, 1.1398837e-05, -4.1333503e-08, 1.8055927e-11, 2.4223825e+04, 27.855714] - [11.103525, 0.020600685, -7.5302224e-06, 1.2388695e-09, -7.5415976e-14, 2.0361843e+04, -36.665197] note: '\COMMENT: 0' transport: model: gas geometry: nonlinear well-depth: 468.5 diameter: 5.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5 composition: {C: 6, H: 5} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.210306633, 0.0204745507, 5.89743006e-05, -1.01534255e-07, 4.4710566e-11, 3.95468722e+04, 25.2910455] - [10.8444762, 0.0173212473, -6.29233249e-06, 1.02369961e-09, -6.16216828e-14, 3.55598475e+04, -35.3735134] note: '\COMMENT: T04/02' transport: model: gas geometry: nonlinear well-depth: 412.3 diameter: 5.349 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OC6H4OH composition: {C: 6, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1403.0, 5000.0] data: - [-8.02205657, 0.10940321, -1.23489276e-04, 6.56286805e-08, -1.3152787e-11, -1.55949156e+04, 57.2175202] - [22.271821, 0.0121038561, -4.18429526e-06, 6.54475399e-10, -3.81746504e-14, -2.34827539e+04, -96.1035467] note: |- <011_AROMATIC_003_C6H5OH_HTOXID> \COMMENT: 4/ 9/ 9 THERM transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O-C6H4O2 composition: {C: 6, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [270.0, 1370.0, 3000.0] data: - [-2.36179712, 0.0686058343, -6.39129516e-05, 3.06903009e-08, -5.97357785e-12, -1.26704431e+04, 35.3724482] - [12.3614349, 0.0240491397, -1.16529057e-05, 2.71332785e-09, -2.47593219e-13, -1.67079717e+04, -40.0310857] note: '\COMMENT: AK0405' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: P-C6H4O2 composition: {C: 6, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [270.0, 1370.0, 3000.0] data: - [-2.43170113, 0.0687937608, -6.41382837e-05, 3.08126855e-08, -5.99832072e-12, -1.65696994e+04, 34.830943] - [12.3423732, 0.024061269, -1.16565184e-05, 2.71393504e-09, -2.47643065e-13, -2.06185312e+04, -40.8244024] note: '\COMMENT: AK0405' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O-OC6H5OJ composition: {C: 6, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-2.65459198, 0.0717179095, -6.31552372e-05, 2.81132946e-08, -4.97463333e-12, 6452.8315, 38.1123139] - [18.4625733, 0.0157607263, -5.44671499e-06, 8.5176576e-10, -4.96759541e-14, -172.770226, -72.8742484] note: '\COMMENT: WKM' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: P-OC6H5OJ composition: {C: 6, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-3.2968329, 0.0727365977, -6.3615822e-05, 2.80683553e-08, -4.92279426e-12, 6734.02222, 40.9349895] - [18.279977, 0.0159280974, -5.5076522e-06, 8.61649836e-10, -5.02677539e-14, -62.5907994, -72.5809444] note: '\COMMENT: WKM' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: P-C6H3O2 composition: {C: 6, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [270.0, 1290.0, 3000.0] data: - [-1.57852347, 0.0655376473, -6.50308721e-05, 3.32026554e-08, -6.86665555e-12, 1.51750093e+04, 33.1518638] - [12.2963699, 0.0215055142, -1.07516136e-05, 2.57528163e-09, -2.41023652e-13, 1.15428998e+04, -37.2584002] note: '\COMMENT: AK0505' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5OH composition: {C: 6, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-1.6956539, 0.052271299, -7.202405e-06, -3.5859603e-08, 2.0449073e-11, -1.3284121e+04, 32.54216] - [14.912073, 0.018378135, -6.1983128e-06, 9.1983221e-10, -4.9209565e-14, -1.8375199e+04, -55.924103] note: |- <011_AROMATIC_003_C6H5OH_PYROSPEC> \COMMENT: L 4/84 transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5O composition: {C: 6, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [-0.466204455, 0.0413443975, 1.32412991e-05, -5.72872769e-08, 2.89763707e-11, 4778.58391, 27.6990274] - [13.722172, 0.0174688771, -6.3550452e-06, 1.03492308e-09, -6.23410504e-14, 287.274751, -48.818168] note: '\COMMENT: T05/02' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H4OH composition: {C: 6, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-5.99875435, 0.0859063379, -9.12525636e-05, 4.7227589e-08, -9.35576749e-12, 1.78621926e+04, 49.9931427] - [17.318756, 0.0136366984, -4.68316332e-06, 7.29071204e-10, -4.23805358e-14, 1.14990276e+04, -68.9986593] note: '\COMMENT: 4/ 9/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 464.8 diameter: 5.29 polarizability: 10.32 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CVCCJCVCOH composition: {C: 5, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-2.91175436, 0.0669362484, -5.71603047e-05, 2.48753749e-08, -4.33243894e-12, 1964.41523, 41.7454344] - [16.7465815, 0.015835724, -5.44954706e-06, 8.49881387e-10, -4.94743246e-14, -4309.7287, -61.9378748] note: |- <011_AROMATIC_004_C5H6_HTOXID> \COMMENT: 10/6/95 Z&B transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CVCCVCCOH composition: {C: 5, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.531488384, 0.0606983915, -4.81499862e-05, 2.00308244e-08, -3.38987282e-12, -1.03301302e+04, 30.7961436] - [16.307967, 0.0179957763, -6.03115896e-06, 9.23992259e-10, -5.31254053e-14, -1.58204603e+04, -58.4137244] note: '\COMMENT: 1/23/ 9 WKM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H5OH composition: {C: 5, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-4.26822012, 0.0662446749, -5.68494038e-05, 2.46858526e-08, -4.26820696e-12, -5755.81338, 44.796285] - [15.3433477, 0.0150754059, -5.13553582e-06, 7.95807816e-10, -4.61311517e-14, -1.19645453e+04, -58.520443] note: '\COMMENT: 5/ 2/91 THE.M' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H5O composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1681.0, 5000.0] data: - [0.50309767, 0.0422205299, -2.23092668e-05, 3.59238942e-09, 2.90334475e-13, 2.35030042e+04, 22.5958568] - [13.4710763, 0.0161066202, -5.99692863e-06, 9.88445351e-10, -5.98578582e-14, 1.89094075e+04, -48.047025] note: '\COMMENT: 7/12/17 THERM' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H4OH composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [-1.28398054, 0.0490298511, -1.35844414e-05, -2.92983743e-08, 1.90820619e-11, 6373.64803, 30.8073591] - [13.3741248, 0.0151996469, -5.45685046e-06, 8.80944866e-10, -5.27493258e-14, 2203.58027, -45.9569069] note: '\COMMENT: T 8/99' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H4O composition: {C: 5, H: 4, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.264576497, 0.0334873827, 1.6773847e-06, -2.96207455e-08, 1.54431476e-11, 5111.59287, 23.5409513] - [10.0806824, 0.0161143465, -5.83314509e-06, 9.4675932e-10, -5.68972206e-14, 1943.64771, -29.4521623] note: '\COMMENT: T 8/99' transport: model: gas geometry: nonlinear well-depth: 450.0 diameter: 5.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H3O composition: {C: 5, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1500.0, 3500.0] data: - [-3.03242604, 0.0543937201, -4.95018348e-05, 2.25523751e-08, -4.1072792e-12, 3.35644081e+04, 37.8374823] - [11.9961781, 0.0134287065, -5.90045309e-06, 1.22553862e-09, -9.86114716e-14, 2.8959201e+04, -40.7548249] note: '\COMMENT: TAK0905' transport: model: gas geometry: nonlinear well-depth: 511.398 diameter: 5.357 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CJVCCVCCVO composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.506628841, 0.0604671965, -5.97396749e-05, 2.96804228e-08, -5.7624001e-12, 2.42765544e+04, 28.2994148] - [16.2360823, 0.0118297101, -4.11454219e-06, 6.46026823e-10, -3.77767639e-14, 1.93499885e+04, -58.3498817] note: '\COMMENT: 2/ 5/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CVCCVCCJVO composition: {C: 5, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-0.218492198, 0.0592100223, -5.89241174e-05, 2.9741192e-08, -5.8524477e-12, 1.20600764e+04, 25.596853] - [15.3178248, 0.0127352911, -4.35882964e-06, 6.76912763e-10, -3.92771371e-14, 7605.82726, -54.3599625] note: '\COMMENT: 2/ 5/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 523.2 diameter: 5.664 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CJVCCVO composition: {C: 3, H: 3, O: 1} thermo: model: NASA7 temperature-ranges: [298.0, 1392.9, 5000.0] data: - [3.06807099, 0.0225920298, -1.6177468e-05, 6.21074861e-09, -1.01962872e-12, 1.94380516e+04, 11.574471] - [6.96038839, 0.0118316209, -4.97857869e-06, 9.50633138e-10, -6.76830879e-14, 1.83186165e+04, -8.63569518] note: '\COMMENT: 201907' transport: model: gas geometry: nonlinear well-depth: 443.2 diameter: 4.12 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3CO' - name: HOCVCCVO composition: {C: 3, H: 4, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1413.0, 5000.0] data: - [-2.01837189, 0.0626539783, -6.7335928e-05, 3.39430425e-08, -6.48917648e-12, -3.31367523e+04, 31.816286] - [16.6505478, 6.11745137e-03, -2.09080785e-06, 3.24985683e-10, -1.88875073e-14, -3.82179939e+04, -63.6794754] note: |- <011_AROMATIC_004_C5H6_LTOXID> \COMMENT: 1/26/ 9 WKM transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOCVCCJVO composition: {C: 3, H: 3, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1414.0, 5000.0] data: - [0.607270082, 0.0496011303, -5.32300885e-05, 2.68392951e-08, -5.1309451e-12, -1.58814562e+04, 19.4817133] - [15.2720985, 5.02586331e-03, -1.68408578e-06, 2.58390706e-10, -1.48849424e-14, -1.98506828e+04, -55.4641734] note: '\COMMENT: 1/26/ 9 WKM' transport: model: gas geometry: nonlinear well-depth: 435.2 diameter: 4.662 dipole: 2.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OC5H7O composition: {C: 5, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1375.0, 5000.0] data: - [4.88394767, 0.04034013, -1.9777415e-05, 3.68903501e-09, -3.40202384e-14, -2.35295942e+04, 9.97070337] - [16.5416953, 0.0186677673, -6.44836048e-06, 1.00787611e-09, -5.87521858e-14, -2.82017168e+04, -54.7258181] note: '\COMMENT: 1/22/ 9 WKM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OC4H6O composition: {C: 4, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1382.0, 5000.0] data: - [4.21628848, 0.0357422725, -2.04226185e-05, 5.63821367e-09, -5.88888993e-13, -3.72055911e+04, 10.281462] - [14.1894774, 0.015334551, -5.24594862e-06, 8.14655154e-10, -4.72759368e-14, -4.10001835e+04, -44.3771751] note: '\COMMENT: 1/23/ 9 WKM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OC4H5O composition: {C: 4, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [4.60550978, 0.0330498712, -2.13102363e-05, 7.37021089e-09, -1.08289438e-12, -1.85460831e+04, 10.1599453] - [13.2138775, 0.0137339051, -4.62639517e-06, 7.1094137e-10, -4.09538499e-14, -2.16535271e+04, -36.4185255] note: '\COMMENT: 1/23/ 9 WKM' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O2CCHOOJ composition: {C: 2, H: 1, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1682.0, 5000.0] data: - [8.91497688, 8.60571847e-03, 5.24416766e-07, -2.79301331e-09, 7.62963051e-13, -3.40867754e+04, -8.72978273] - [10.9910849, 7.46985861e-03, -2.75568271e-06, 4.51353051e-10, -2.72108652e-14, -3.51335323e+04, -21.1652231] note: '\COMMENT: Z&B' transport: model: gas geometry: nonlinear well-depth: 470.6 diameter: 4.41 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H6 composition: {C: 5, H: 6} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [0.86108957, 0.014804031, 7.2108895e-05, -1.1338055e-07, 4.8689972e-11, 1.4801755e+04, 21.353453] - [9.9757848, 0.018905543, -6.8411461e-06, 1.109934e-09, -6.6680236e-14, 1.1081693e+04, -32.209454] note: |- <011_AROMATIC_004_C5H6_PYROSPEC> \COMMENT: T 1/90 transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H5 composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [298.15, 969.35, 3500.0] data: - [-3.97555452, 0.0741370991, -1.11803345e-04, 9.04628776e-08, -2.80999747e-11, 3.01769405e+04, 36.7153636] - [1.33675715, 0.0324793912, -1.67587774e-05, 4.03514137e-09, -3.70739036e-13, 3.00730524e+04, 16.0315806] note: '\COMMENT: TAK0505' transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H6-L composition: {C: 5, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [3.58448213, 0.0324459626, -1.70150991e-05, 4.22715914e-09, -4.18452556e-13, 2.76514681e+04, 9.60644208] - [12.9600892, 0.0148953758, -5.23622902e-06, 8.27916389e-10, -4.86464523e-14, 2.381808e+04, -42.5312093] note: '\COMMENT: 2/ 5/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C#CCVCCJ composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-0.616143558, 0.0506466579, -4.48561743e-05, 2.02459419e-08, -3.64542145e-12, 4.71532377e+04, 27.1623299] - [14.1230912, 0.011423319, -3.95851276e-06, 6.20128961e-10, -3.62097887e-14, 4.25158384e+04, -50.2942871] note: '\COMMENT: GLAR' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C5H7 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1377.0, 5000.0] data: - [-6.75118368, 0.0606461693, -4.01260152e-05, 1.22051562e-08, -1.33459844e-12, 2.01365277e+04, 56.2694938] - [13.6630213, 0.0168061358, -5.98746539e-06, 9.55341072e-10, -5.64951981e-14, 1.27238941e+04, -54.6331286] note: '\COMMENT: 1/22/ 9 WKM' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BZCOOH composition: {C: 7, H: 8, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1388.0, 5000.0] data: - [-3.90619768, 0.0882323518, -7.17190897e-05, 2.95644635e-08, -4.9189893e-12, -4871.98921, 49.0970451] - [23.2849942, 0.0211249905, -7.42176803e-06, 1.17341778e-09, -6.89572814e-14, -1.39352842e+04, -95.6328725] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 572.0 diameter: 5.82 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: O-O2C6H4CH3 composition: {C: 7, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1408.0, 5000.0] data: - [-5.17635366, 0.0932722534, -8.64517889e-05, 4.02042133e-08, -7.33445923e-12, 1.10698763e+04, 51.5568699] - [21.2862164, 0.019302068, -6.4848544e-06, 9.9514695e-10, -5.7282826e-14, 3198.65442, -86.0791351] note: '\COMMENT: 9/21/15' transport: model: gas geometry: nonlinear well-depth: 543.492 diameter: 7.05 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: OC6H4CH2 composition: {C: 7, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-0.621979546, 0.0514918065, -6.11682462e-06, -2.88887155e-08, 1.45119845e-11, 4442.41036, 28.8224802] - [12.4204756, 0.027017183, -1.09476851e-05, 2.02705529e-09, -1.40757462e-13, 449.159466, -41.023626] note: '\COMMENT: 012508' transport: model: gas geometry: nonlinear well-depth: 510.841 diameter: 6.26 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C6H5CH2OO composition: {C: 7, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-4.38932246, 0.0851137624, -6.89728872e-05, 2.82508845e-08, -4.66501606e-12, 1.31191261e+04, 48.1693011] - [22.0121613, 0.0202138197, -7.13572689e-06, 1.13165222e-09, -6.66401341e-14, 4297.64154, -92.4408014] note: |- <011_AROMATIC_005_C6H5CH3_LTOXID> \COMMENT: HINDER ROTOR NOT CONSIDERED 4/10/15 transport: model: gas geometry: nonlinear well-depth: 572.0 diameter: 5.82 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CH3 composition: {C: 7, H: 8} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.6152663, 0.021099438, 8.5366018e-05, -1.3261066e-07, 5.5956604e-11, 4075.63, 20.28221] - [12.940034, 0.026691287, -9.6838505e-06, 1.5738629e-09, -9.4663601e-14, -697.64908, -46.728785] note: |- <011_AROMATIC_005_C6H5CH3_PYROSPEC> \COMMENT: L 6/87 transport: model: gas geometry: nonlinear well-depth: 495.3 diameter: 5.68 dipole: 0.43 polarizability: 12.3 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CH2 composition: {C: 7, H: 7} thermo: model: NASA7 temperature-ranges: [250.0, 1000.0, 6000.0] data: - [-1.2303836, 0.048986376, 1.3815518e-05, -6.2587233e-08, 3.1595731e-11, 2.3192877e+04, 30.555495] - [14.723052, 0.023034244, -8.4847359e-06, 1.3916962e-09, -8.4247967e-14, 1.7990189e+04, -55.950989] note: '\COMMENT: IU3/03' transport: model: gas geometry: nonlinear well-depth: 495.3 diameter: 5.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H4CH3 composition: {C: 7, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-2.51731357, 0.0618263711, -4.43238513e-05, 1.66517959e-08, -2.59379321e-12, 3.50509401e+04, 37.7723973] - [15.008804, 0.0208076711, -7.18274868e-06, 1.12201995e-09, -6.53756838e-14, 2.89360689e+04, -56.3866198] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 495.3 diameter: 5.68 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C7H6 composition: {C: 7, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1401.0, 5000.0] data: - [-3.9640685, 0.0740750426, -6.68009279e-05, 3.06821623e-08, -5.5925882e-12, 4.0857505e+04, 41.608855] - [17.0564548, 0.0167766601, -5.75637904e-06, 8.95748927e-10, -5.20574674e-14, 3.43929834e+04, -68.3510071] note: '\COMMENT: G3SX B3LYPT' transport: model: gas geometry: nonlinear well-depth: 444.642 diameter: 5.89 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C7H5 composition: {C: 7, H: 5} thermo: model: NASA7 temperature-ranges: [300.0, 1404.0, 5000.0] data: - [-2.77567748, 0.0697210344, -6.63891369e-05, 3.18329494e-08, -5.98040634e-12, 5.53261073e+04, 37.3111448] - [16.564405, 0.0144569152, -4.9136902e-06, 7.59739947e-10, -4.39556749e-14, 4.96364603e+04, -62.948726] note: '\COMMENT: G3SX REF819' transport: model: gas geometry: nonlinear well-depth: 458.333 diameter: 6.04 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C6H5CHO composition: {C: 7, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1386.0, 5000.0] data: - [-2.37082285, 0.0628843128, -4.26460754e-05, 1.39416083e-08, -1.74474949e-12, -6116.56186, 38.5478773] - [17.4024893, 0.0189508317, -6.58694307e-06, 1.03413046e-09, -6.04793155e-14, -1.31418522e+04, -68.3371315] note: |- <011_AROMATIC_006_C6H5CHO_PYROSPEC> \COMMENT: 5/16/90 THERM transport: model: gas geometry: nonlinear well-depth: 622.4 diameter: 5.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CO composition: {C: 7, H: 5, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-1.71526142, 0.06533205, -5.36914036e-05, 2.2369744e-08, -3.73946626e-12, 1.02136508e+04, 33.6880709] - [17.9587471, 0.0158218495, -5.48154854e-06, 8.58709339e-10, -5.01435299e-14, 3784.86787, -70.6341032] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 622.4 diameter: 5.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OCH3C6H4O composition: {C: 7, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-7.01264913, 0.0989740849, -8.79431488e-05, 3.90945887e-08, -6.90477641e-12, -1.29339297e+04, 59.6245751] - [23.4089224, 0.0194710682, -6.88461038e-06, 1.09305933e-09, -6.44198189e-14, -2.26138847e+04, -100.700116] note: |- <011_AROMATIC_007_HOC6H4CH3_HTOXID> \COMMENT: 8/ 5/13 THERM transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: HOC6H4CH2O' - name: HOC6H4CH2O composition: {C: 7, H: 7, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1372.0, 5000.0] data: - [1.68544886, 0.0620400092, -3.79399395e-05, 1.06169395e-08, -1.05016133e-12, -9049.96901, 21.5617869] - [21.9433055, 0.0204594075, -7.26309775e-06, 1.15607323e-09, -6.82487355e-14, -1.66912824e+04, -89.3308628] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOC6H4CHO composition: {C: 7, H: 6, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-2.48411968, 0.0802130063, -6.92291016e-05, 2.97269461e-08, -5.04176921e-12, -2.88470635e+04, 38.6687893] - [22.1273365, 0.0163766266, -5.56012678e-06, 8.6034209e-10, -4.98422896e-14, -3.66254103e+04, -91.0377901] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOC6H4CO composition: {C: 7, H: 5, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-0.791109936, 0.0735177342, -6.56772806e-05, 2.91823964e-08, -5.10216711e-12, -1.15203588e+04, 30.1664142] - [21.3743437, 0.014375607, -4.84732009e-06, 7.46563667e-10, -4.31103974e-14, -1.83638369e+04, -86.0689676] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOC6H4CH2OOH composition: {C: 7, H: 8, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-2.9756666, 0.0966654029, -8.47224577e-05, 3.74478922e-08, -6.59470729e-12, -2.55751355e+04, 45.1493805] - [26.1613318, 0.0205361063, -7.15910554e-06, 1.12622132e-09, -6.5958529e-14, -3.48441566e+04, -108.404737] note: |- <011_AROMATIC_007_HOC6H4CH3_LTOXID> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOC6H4CH2OO composition: {C: 7, H: 7, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1390.0, 5000.0] data: - [-2.26809341, 0.0908215743, -7.91861666e-05, 3.46197851e-08, -6.01880047e-12, -8876.44654, 42.3964585] - [25.6154733, 0.0185434725, -6.40765412e-06, 1.00297172e-09, -5.8563054e-14, -1.77745474e+04, -104.708103] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOC6H4CH3 composition: {C: 7, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1399.0, 5000.0] data: - [-2.95484914, 0.0759437004, -5.8803535e-05, 2.34749185e-08, -3.80419645e-12, -1.71680056e+04, 39.606171] - [19.0619388, 0.0218881056, -7.52498751e-06, 1.17246043e-09, -6.819814e-14, -2.45191428e+04, -77.6523319] note: |- <011_AROMATIC_007_HOC6H4CH3_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: HOC6H4CH2 composition: {C: 7, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-2.40899264, 0.0770722558, -6.52750566e-05, 2.83479112e-08, -4.95744925e-12, 1237.88601, 35.1181131] - [20.2628865, 0.0187541796, -6.54013354e-06, 1.02876061e-09, -6.02370606e-14, -6104.27929, -84.7524281] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: OC6H4CH3 composition: {C: 7, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-1.85717662, 0.066715562, -4.70372216e-05, 1.67196271e-08, -2.39444122e-12, 136.14638, 36.2916186] - [18.1647789, 0.0208508345, -7.23911034e-06, 1.13534604e-09, -6.63414735e-14, -6886.25183, -71.5250086] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 621.1 diameter: 5.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CH2OH composition: {C: 7, H: 8, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1374.0, 5000.0] data: - [-2.3183976, 0.0666024713, -4.0764716e-05, 1.18105957e-08, -1.29709981e-12, -1.34313628e+04, 40.2807703] - [18.8364511, 0.0231148752, -8.18259004e-06, 1.29994648e-09, -7.66395338e-14, -2.14507156e+04, -75.5761963] note: |- <011_AROMATIC_008_C6H5CH2OH_PYROSPEC> \COMMENT: transport: model: gas geometry: nonlinear well-depth: 622.4 diameter: 5.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CHOH composition: {C: 7, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1369.0, 5000.0] data: - [-0.747649469, 0.0595671585, -3.49424064e-05, 9.1919441e-09, -8.16237111e-13, 7997.12345, 33.464028] - [18.7010786, 0.0207188627, -7.36493772e-06, 1.1732903e-09, -6.93057524e-14, 513.384622, -73.4484893] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 622.4 diameter: 5.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CH2O composition: {C: 7, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1361.0, 5000.0] data: - [0.230480198, 0.0553611203, -2.68816781e-05, 3.58435843e-09, 4.98228846e-13, 1.27838737e+04, 27.7013803] - [19.2483236, 0.0207494501, -7.39239154e-06, 1.17943671e-09, -6.9742131e-14, 5172.32623, -77.9664929] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 622.4 diameter: 5.53 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CHOOCH3 composition: {C: 8, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-4.15080808, 0.0963086315, -7.90361848e-05, 3.3729364e-08, -5.86581277e-12, 6403.61986, 50.7485305] - [23.9389417, 0.0255802179, -8.93645471e-06, 1.4072844e-09, -8.24626131e-14, -2904.83393, -98.4083931] note: |- <011_AROMATIC_009_C6H5C2H5_LTOXID> \COMMENT: 3/11 THERM transport: model: gas geometry: nonlinear well-depth: 557.267 diameter: 7.41 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C6H5CH2CH2OO composition: {C: 8, H: 9, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1392.0, 5000.0] data: - [-2.97717571, 0.0909238597, -7.22332479e-05, 3.0077832e-08, -5.14215828e-12, 7870.40761, 45.310022] - [23.2195676, 0.0260543894, -9.06848696e-06, 1.42450939e-09, -8.33254784e-14, -930.560896, -94.1996431] note: '\COMMENT: 3/11 THERM' transport: model: gas geometry: nonlinear well-depth: 554.354 diameter: 7.38 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C6H5C2H5 composition: {C: 8, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-5.7012621, 0.0890606644, -6.84365242e-05, 2.70624855e-08, -4.33907755e-12, 1792.29957, 52.7926555] - [20.2158866, 0.02571814, -8.78778587e-06, 1.36387819e-09, -7.9125243e-14, -6876.0199, -85.3188987] note: |- <011_AROMATIC_009_C6H5C2H5_PYROSPEC> \COMMENT: 3/19/ 9 THERM transport: model: gas geometry: nonlinear well-depth: 523.6 diameter: 5.96 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5C2H composition: {C: 8, H: 6} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-3.17410906, 0.0722092644, -5.72755204e-05, 2.27363234e-08, -3.60923077e-12, 3.53360699e+04, 38.9679682] - [19.3379955, 0.0173557673, -6.04861479e-06, 9.51424775e-10, -5.57198526e-14, 2.78198766e+04, -81.0091969] note: '\COMMENT: 5/ 6/19 THERM' transport: model: gas geometry: nonlinear well-depth: 433.093 diameter: 5.8 polarizability: 13.42 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: ESTIMATED' - name: C6H5CHCH3 composition: {C: 8, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-3.62245458, 0.0822327387, -6.34562719e-05, 2.51893798e-08, -4.05353192e-12, 1.87480811e+04, 40.9318172] - [20.3767475, 0.0234923061, -8.02742753e-06, 1.24595589e-09, -7.22895395e-14, 1.07287463e+04, -86.9308644] note: '\COMMENT: 4/ 3/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 523.6 diameter: 5.96 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CH2CH2 composition: {C: 8, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-5.03883577, 0.0849439879, -6.65114973e-05, 2.66531641e-08, -4.29645325e-12, 2.64218438e+04, 52.5744447] - [19.7367479, 0.023435991, -7.88460514e-06, 1.21151657e-09, -6.98141943e-14, 1.82775793e+04, -79.0373183] note: '\COMMENT: 4/ 7/ 9' transport: model: gas geometry: nonlinear well-depth: 485.0 diameter: 5.425 dipole: 0.4 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5C2H3 composition: {C: 8, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-3.8678493, 0.067947865, -2.5230333e-05, -1.8017145e-08, 1.299847e-11, 1.6200269e+04, 45.27177] - [11.303213, 0.033709887, -1.3208885e-05, 2.1140962e-09, -8.7311377e-14, 1.1725388e+04, -34.737919] note: |- <011_AROMATIC_010_C6H5C2H3_PYROSPEC> \COMMENT: HW /94 transport: model: gas geometry: nonlinear well-depth: 546.2 diameter: 6.0 dipole: 0.13 polarizability: 15.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CCH2 composition: {C: 8, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-1.75677703, 0.0693776528, -5.15140526e-05, 1.96075933e-08, -3.05640961e-12, 3.17432364e+04, 31.6482133] - [19.2154972, 0.0202185937, -7.07970746e-06, 1.11666465e-09, -6.55073301e-14, 2.44567929e+04, -80.9621525] note: '\COMMENT: 4/ 3/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 546.2 diameter: 6.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C6H5CHCH composition: {C: 8, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-3.64383962, 0.078560446, -6.60358335e-05, 2.85738243e-08, -4.98068485e-12, 4.55975302e+04, 42.9246209] - [19.0927875, 0.0198909822, -6.86981799e-06, 1.07370754e-09, -6.25902921e-14, 3.82661147e+04, -77.2000251] note: '\COMMENT: 4/ 3/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 546.2 diameter: 6.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H13OOH composition: {C: 14, H: 14, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-10.426153, 0.168709899, -1.42892982e-04, 6.15601039e-08, -1.0648594e-11, 2472.91567, 82.636548] - [40.1427062, 0.0393395367, -1.37664348e-05, 2.17056135e-09, -1.27304368e-13, -1.39277882e+04, -184.904308] note: |- <011_AROMATIC_011_C14H14_HTOXID> \COMMENT: 3/19/ 9 THERM transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H13OO composition: {C: 14, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-9.53800906, 0.160095043, -1.34982895e-04, 5.84090458e-08, -1.01919995e-11, 1.97390228e+04, 79.9308597] - [37.6701265, 0.0391886728, -1.36838688e-05, 2.15430957e-09, -1.26216113e-13, 4387.48283, -169.872607] note: |- <011_AROMATIC_011_C14H14_LTOXID> \COMMENT: 3/19/ 9 THERM transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H12OOH composition: {C: 14, H: 13, O: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-8.32529422, 0.161762848, -1.37724101e-04, 5.95672829e-08, -1.03363053e-11, 1.94259748e+04, 70.6782085] - [40.2968908, 0.0371210431, -1.30088643e-05, 2.05309245e-09, -1.20495552e-13, 3679.00543, -186.479334] note: '\COMMENT: 3/19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H12O2H-1O2 composition: {C: 14, H: 13, O: 4} thermo: model: NASA7 temperature-ranges: [300.0, 1391.0, 5000.0] data: - [-9.4064693, 0.177878119, -1.55260847e-04, 6.84418245e-08, -1.20655066e-11, 7524.57116, 82.712841] - [44.878596, 0.0375685709, -1.3282404e-05, 2.10858085e-09, -1.24255944e-13, -9972.31472, -204.041648] note: '\COMMENT: 9/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H11O-1O2H composition: {C: 14, H: 12, O: 3} thermo: model: NASA7 temperature-ranges: [300.0, 1393.0, 5000.0] data: - [-7.77794671, 0.157347464, -1.29564931e-04, 5.4060549e-08, -9.07699935e-12, -1.19364337e+04, 72.9984559] - [40.3057402, 0.0372594407, -1.3090295e-05, 2.06942373e-09, -1.21596482e-13, -2.78034193e+04, -182.398868] note: '\COMMENT: 19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H13O composition: {C: 14, H: 13, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-11.9190739, 0.159861239, -1.3310543e-04, 5.60228564e-08, -9.42896323e-12, 2.13328544e+04, 89.2151705] - [36.2205336, 0.0375634484, -1.29678295e-05, 2.02688785e-09, -1.18180078e-13, 5745.97621, -165.590808] note: '\COMMENT: 3/19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H12O composition: {C: 14, H: 12, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1394.0, 5000.0] data: - [-9.56374055, 0.144801295, -1.13794706e-04, 4.50882665e-08, -7.17648586e-12, -2005.59523, 74.6678724] - [34.8141204, 0.0367953648, -1.28282619e-05, 2.01783856e-09, -1.18158524e-13, -1.68668837e+04, -161.938007] note: '\COMMENT: USING ANALOGY GROUP TO ESTIMATE 10/19/15' transport: model: gas geometry: nonlinear well-depth: 672.946 diameter: 8.37 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C14H14 composition: {C: 14, H: 14} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.30521842, 0.0576220698, 1.22418244e-04, -2.1812075e-07, 9.59096665e-11, 1.26627763e+04, 29.0742354] - [26.5979897, 0.046868934, -1.69056103e-05, 2.7373709e-09, -1.64235887e-13, 3188.10786, -114.827874] note: |- <011_AROMATIC_011_C14H14_PYROSPEC> \COMMENT: BIBENZYL T 5/04 transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H13 composition: {C: 14, H: 13} thermo: model: NASA7 temperature-ranges: [300.0, 1396.0, 5000.0] data: - [-9.29192717, 0.147032767, -1.2021186e-04, 4.97625178e-08, -8.23851673e-12, 3.17775915e+04, 71.8644702] - [34.7417341, 0.0359337719, -1.22450631e-05, 1.89794621e-09, -1.10038037e-13, 1.74795959e+04, -161.420726] note: '\COMMENT: 3/19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 783.8 diameter: 6.64 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H12 composition: {C: 14, H: 12} thermo: model: NASA7 temperature-ranges: [300.0, 1397.0, 5000.0] data: - [-9.31596441, 0.144390141, -1.20631407e-04, 5.15297757e-08, -8.85124801e-12, 2.64875194e+04, 71.5504888] - [33.2102692, 0.0356298722, -1.23336159e-05, 1.93073037e-09, -1.12678018e-13, 1.27147671e+04, -153.412616] note: '\COMMENT: 3/19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 772.0 diameter: 6.96 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C14H11 composition: {C: 14, H: 11} thermo: model: NASA7 temperature-ranges: [300.0, 1395.0, 5000.0] data: - [-6.70772425, 0.132788823, -1.07842007e-04, 4.47787253e-08, -7.50278981e-12, 4.22802338e+04, 57.6442987] - [32.7609182, 0.0339480669, -1.1766724e-05, 1.84362057e-09, -1.07661574e-13, 2.92915217e+04, -151.883228] note: '\COMMENT: 3/19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 772.0 diameter: 6.96 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: IND composition: {C: 9, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1398.0, 5000.0] data: - [-7.28231243, 0.0911988088, -6.98829415e-05, 2.68064158e-08, -4.09653374e-12, 1.8457619e+04, 59.0250983] - [20.565008, 0.0240327712, -8.27638045e-06, 1.29145387e-09, -7.52114721e-14, 9123.66072, -89.5735971] note: |- <011_AROMATIC_012_IND_PYROSPEC> \COMMENT: 12/16/94 THERM transport: model: gas geometry: nonlinear well-depth: 521.551 diameter: 6.78 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C10H9 composition: {C: 10, H: 9} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-2.429124, 0.08799829, -5.683909e-05, 1.222818e-08, 8.474501e-13, 2.762304e+04, 22.53282] - [24.22939, 0.02370296, -7.09346e-06, 1.035814e-09, -6.017515e-14, 1.950993e+04, -118.2374] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 546.732 diameter: 7.2 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C10H10 composition: {C: 10, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-3.379599, 0.09279625, -5.919112e-05, 1.237303e-08, 1.036264e-12, 1.241238e+04, 26.0167] - [22.45853, 0.02989824, -1.024245e-05, 1.642729e-09, -1.015941e-13, 4617.18, -110.1819] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 546.732 diameter: 7.2 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C5H5CH3 composition: {C: 6, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1402.0, 5000.0] data: - [-5.76814861, 0.0777873688, -6.92840496e-05, 3.29483322e-08, -6.48132295e-12, 1.2451088e+04, 49.7658509] - [15.7725728, 0.0197301063, -6.71858742e-06, 1.04012939e-09, -6.0231516e-14, 5701.4563, -63.2954681] note: '\COMMENT: 8/10/17 LIT' transport: model: gas geometry: nonlinear well-depth: 424.384 diameter: 5.89 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C9H7 composition: {C: 9, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-8.73685384, 0.103421636, -9.23423393e-05, 3.75622958e-08, -4.4060527e-12, 3.31641009e+04, 62.8218291] - [3.65597547, 0.0574808463, -3.428706e-05, 9.70278793e-09, -1.05386412e-12, 3.06843457e+04, 2.57680216] note: '\COMMENT: INDENYL G3B3' transport: model: gas geometry: nonlinear well-depth: 521.551 diameter: 6.78 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C9H6O composition: {C: 9, H: 6, O: 1} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-6.53928778, 0.0969323286, -8.17698656e-05, 2.96699474e-08, -2.24993392e-12, 6888.83578, 54.0945996] - [4.65659248, 0.0570055822, -3.43174199e-05, 9.76177442e-09, -1.06334037e-12, 4578.5714, -0.703868477] note: '\COMMENT: INDENONE G3B3' transport: model: gas geometry: nonlinear well-depth: 587.935 diameter: 6.98 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: NAPH composition: {C: 10, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1400.0, 5000.0] data: - [-8.84119851, 0.109328196, -9.50844165e-05, 4.18320252e-08, -7.33414017e-12, 1.68163789e+04, 58.6791942] - [23.5897511, 0.0243823788, -8.47570474e-06, 1.33051182e-09, -7.77992813e-14, 6534.23379, -112.133982] note: '\COMMENT: 2/ 7/95 THERM' transport: model: gas geometry: nonlinear well-depth: 548.044 diameter: 6.97 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: NAPH- composition: {C: 10, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-8.02718034, 0.102924518, -8.3427201e-05, 2.72135383e-08, -7.24559554e-13, 5.01363344e+04, 60.8902264] - [3.22892303, 0.0631264486, -3.80582381e-05, 1.08454069e-08, -1.18342512e-12, 4.7840084e+04, 5.82016697] note: '\COMMENT: G3B3' transport: model: gas geometry: nonlinear well-depth: 548.044 diameter: 6.97 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: NAPHV composition: {C: 10, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 3000.0] data: - [-8.00768796, 0.103041289, -8.38190998e-05, 2.76491726e-08, -8.88842208e-13, 4.99740633e+04, 60.729898] - [3.29950506, 0.0630133365, -3.79760083e-05, 1.08180756e-08, -1.18007697e-12, 4.76658373e+04, 5.41215697] note: '\COMMENT: G3B3' transport: model: gas geometry: nonlinear well-depth: 609.28 diameter: 7.59 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: NAPHO composition: {C: 10, H: 7, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [-1.15176448, 0.0611354512, 3.20151083e-05, -9.9428529e-08, 4.79990043e-11, 1.14058756e+04, 32.5584836] - [21.0591364, 0.028256307, -1.03328686e-05, 1.68867034e-09, -1.01974767e-13, 4091.43507, -88.4963398] note: '\COMMENT: THTHOXY T 7/98' transport: model: gas geometry: nonlinear well-depth: 609.28 diameter: 7.59 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: FLUORENE composition: {C: 13, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-11.20928, 0.1298478, -9.0701338e-05, 2.3228846e-08, 0.0, 2.194266e+04, 74.85242] - [23.1612871, 0.039212853, -1.2543151e-05, 1.3350389e-09, 0.0, 1.23102892e+04, -103.717257] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 624.428 diameter: 6.26 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C14H10 composition: {C: 14, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1387.0, 5000.0] data: - [-8.67061479, 0.130751909, -1.00532524e-04, 3.78085301e-08, -5.59154283e-12, 4.47563353e+04, 69.8275686] - [33.5905687, 0.0303999884, -1.05869652e-05, 1.66527782e-09, -9.75498585e-14, 3.04676726e+04, -156.193464] note: '\COMMENT: 3/19/ 9 THERM' transport: model: gas geometry: nonlinear well-depth: 451.403 diameter: 7.99 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: C16H10 composition: {C: 16, H: 10} thermo: model: NASA7 temperature-ranges: [300.0, 1000.0, 5000.0] data: - [-10.68112, 0.1465354, -1.0394352e-04, 2.7064539e-08, 0.0, 2.52715e+04, 69.96175] - [29.0747022, 0.041233767, -1.2607706e-05, 1.2745358e-09, 0.0, 1.41687238e+04, -136.431347] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 485.773 diameter: 8.4 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: GROUP ADDITIVITY' - name: NO composition: {N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [4.15036687, -4.08890008e-03, 9.38071726e-06, -7.50908901e-09, 2.11742798e-12, 9770.18679, 2.53971032] - [2.79462839, 2.12260586e-03, -1.11936971e-06, 2.79521018e-10, -2.68625363e-14, 1.00019069e+04, 8.88322674] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 139.32 diameter: 3.339 dipole: 0.2 polarizability: 1.76 rotational-relaxation: 4.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: HCN composition: {C: 1, H: 1, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.22381158, 8.91348548e-03, -1.13836313e-05, 8.3241306e-09, -2.41730729e-12, 1.4767077e+04, 9.23408445] - [2.92308097, 4.44713874e-03, -2.18020741e-06, 5.19245486e-10, -4.87687163e-14, 1.47106866e+04, 6.27783116] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 569.0 diameter: 3.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OIS' - name: NH3 composition: {H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.2665051, 3.05892867e-03, 5.78755223e-07, 9.49077412e-10, -9.02221969e-13, -6365.11405, 3.58794921] - [1.07096958, 8.75466951e-03, -3.33525419e-06, 4.72015791e-10, -1.13562571e-14, -5771.68689, 14.9517392] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.0 diameter: 2.92 dipole: 1.47 rotational-relaxation: 10.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NH2 composition: {H: 2, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.97883538, -5.13888088e-04, 2.68436156e-06, -9.188326e-10, -9.82251152e-14, 2.12486673e+04, 0.777619668] - [2.6283961, 3.44379888e-03, -1.08606365e-06, 1.50714038e-10, -4.5942328e-15, 2.15909586e+04, 7.65372613] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 80.0 diameter: 2.65 polarizability: 2.26 rotational-relaxation: 4.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: NH composition: {H: 1, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.44697209, 5.57847818e-04, -2.0028936e-06, 2.85952922e-09, -1.12434284e-12, 4.17899268e+04, 2.02990852] - [2.95100955, 9.09994439e-04, -8.35582439e-08, -5.17312027e-11, 1.13981436e-14, 4.19707045e+04, 4.83056694] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 80.0 diameter: 2.65 rotational-relaxation: 4.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: N composition: {N: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.49976643, 5.02149594e-07, 1.93091211e-09, -4.94632629e-12, 2.74089506e-15, 5.6076071e+04, 4.19499326] - [2.41604245, 1.74663766e-04, -1.18864562e-07, 3.01850054e-11, -2.03260159e-15, 5.61051512e+04, 4.64905706] note: '\COMMENT: ATCT3E' transport: model: gas geometry: atom well-depth: 71.4 diameter: 3.298 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: *' - name: NNH composition: {H: 1, N: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [4.09254871, -2.37173287e-03, 1.15311297e-05, -1.06308423e-08, 3.2393758e-12, 2.9137498e+04, 3.93250587] - [2.90981142, 4.44718211e-03, -1.82919152e-06, 3.64004342e-10, -3.13273352e-14, 2.92696472e+04, 9.11653812] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: *' - name: N2H4 composition: {H: 4, N: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.942542945, 0.0213488271, -1.88705886e-05, 1.00963087e-08, -2.30996292e-12, 1.09652651e+04, 17.5719609] - [3.21893892, 0.0123204128, -5.4437215e-06, 1.2222335e-09, -1.1073652e-13, 1.05061274e+04, 6.57037382] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 205.0 diameter: 4.23 polarizability: 4.26 rotational-relaxation: 1.5 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: N2H3 composition: {H: 3, N: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.80271862, 5.52764141e-03, 6.84860021e-07, -2.00296493e-09, 6.21445742e-13, 2.57522809e+04, 5.58213774] - [3.20302281, 7.99162955e-03, -3.10892955e-06, 5.91433018e-10, -4.34549709e-14, 2.58689598e+04, 8.45902214] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 200.0 diameter: 3.9 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: *' - name: N2H2 composition: {H: 2, N: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.91066031, -0.010779188, 3.86516489e-05, -3.86501698e-08, 1.34852134e-11, 2.28241901e+04, 0.0910273396] - [1.31115117, 9.00187208e-03, -3.14911824e-06, 4.81449581e-10, -2.71897891e-14, 2.33863341e+04, 16.4091067] note: '\COMMENT: EQUIL TRANST 9/11' transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: *' - name: H2NN composition: {H: 2, N: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.87707453, -2.65244519e-03, 1.86066175e-05, -1.76694483e-08, 5.38800676e-12, 3.52637434e+04, 4.23249694] - [1.46257631, 0.0101013888, -5.16789506e-06, 1.27606779e-09, -1.2233255e-13, 3.5591851e+04, 15.1070949] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 71.4 diameter: 3.798 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = N2H2' - name: NH2OH composition: {H: 3, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.21016092, 6.19671676e-03, 1.10594948e-05, -1.96668262e-08, 8.8251659e-12, -6581.48481, 7.93293571] - [3.88112502, 8.15708448e-03, -2.82615576e-06, 4.37930933e-10, -2.52724604e-14, -6860.18419, 3.79156136] note: '\COMMENT: ATCT/A' transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = NHOH' - name: H2NO composition: {H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.93370869, 2.21175605e-03, 5.86220201e-06, -6.72931776e-09, 2.17836171e-12, 6595.07215, 4.42022091] - [3.36485636, 6.13307432e-03, -2.48863886e-06, 4.83818467e-10, -3.63995936e-14, 6626.54717, 6.7531273] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: JAM' - name: HNOH composition: {H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.95608248, -3.0261102e-03, 2.56874396e-05, -3.1564512e-08, 1.24084574e-11, 1.0919979e+04, 5.55950983] - [3.98321933, 4.88846374e-03, -1.65086637e-06, 2.55371446e-10, -1.48308561e-14, 1.05780106e+04, 3.62582838] note: '\COMMENT: TRANS EQU T11/11' transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: JAM' - name: HNO composition: {H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [4.51988078, -5.42507623e-03, 1.70239636e-05, -1.48708172e-08, 4.44763498e-12, 1.17637925e+04, 1.75618526] - [2.58819802, 4.87708822e-03, -2.29243315e-06, 5.82214028e-10, -5.94811743e-14, 1.20213574e+04, 10.4315796] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 170.0 diameter: 3.43 dipole: 1.62 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: HON composition: {H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [4.1527245, -3.87826402e-03, 2.05476031e-05, -2.49049483e-08, 9.87365462e-12, 2.46037098e+04, 4.56636321] - [4.12044656, 2.28738122e-03, -7.14685362e-07, 1.03332384e-10, -5.704841e-15, 2.43643963e+04, 3.38857665] note: '\COMMENT: ATCT3E' transport: model: gas geometry: nonlinear well-depth: 116.7 diameter: 3.492 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = HNO' - name: NO2 composition: {N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.39100918, 2.62448348e-03, 5.09790306e-06, -7.62120493e-09, 2.79960135e-12, 2781.30679, 8.57220275] - [3.65239279, 4.7163231e-03, -2.74591748e-06, 7.45382834e-10, -7.63891108e-14, 2572.16137, 6.5268344] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 333.59 diameter: 3.852 dipole: 0.4 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: HONO composition: {H: 1, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.49106617, 6.81116875e-03, -1.3094312e-06, -2.34197204e-09, 1.18931535e-12, -1.05722865e+04, 8.99803804] - [4.19966671, 5.94217338e-03, -2.95404834e-06, 7.19846187e-10, -6.74909061e-14, -1.08122769e+04, 5.08809833] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 350.0 diameter: 3.95 dipole: 1.639 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: HNO2 composition: {H: 1, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.86816457, 4.08036347e-03, 9.55139253e-06, -1.29604691e-08, 4.57373772e-12, -6421.60346, 10.7615202] - [2.71886798, 9.23249468e-03, -5.0092216e-06, 1.30155189e-09, -1.30503734e-13, -6619.49139, 10.3430537] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 350.0 diameter: 3.95 dipole: 1.639 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = HONO' - name: NO3 composition: {N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.09446759, 0.0151014573, -1.26448498e-05, 3.67237581e-09, 8.62184172e-14, 7186.26632, 10.4314685] - [6.38293838, 5.42422503e-03, -3.3439778e-06, 9.48445417e-10, -1.01961714e-13, 6354.73962, -6.30266486] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 400.0 diameter: 4.2 dipole: 0.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: HONO2 composition: {H: 1, N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.03437078, 0.0244807579, -2.31762285e-05, 1.0309455e-08, -1.64107287e-12, -1.75562224e+04, 19.8358158] - [5.28851491, 0.0102507554, -6.0110858e-06, 1.65260052e-09, -1.73502753e-13, -1.85463799e+04, -1.38461402] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 400.0 diameter: 4.2 dipole: 0.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = NO3' - name: N2O composition: {N: 2, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.49126356, 9.16224976e-03, -8.24847853e-06, 3.83289657e-09, -7.19461784e-13, 8849.38621, 9.80262335] - [3.61316907, 5.15970465e-03, -2.97227625e-06, 8.00505298e-10, -8.26331952e-14, 8600.75126, 4.26880857] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: *' - name: HNC composition: {C: 1, H: 1, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.31995135, 6.47577653e-03, -6.06481667e-06, 3.50488635e-09, -8.70834349e-13, 2.20902942e+04, 9.0954635] - [2.93269187, 3.80007742e-03, -1.71416245e-06, 3.79713171e-10, -3.33567957e-14, 2.19789829e+04, 6.19552896] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 569.0 diameter: 3.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = HCN' - name: CN composition: {C: 1, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.8348144, -2.57890681e-03, 6.22133293e-06, -4.76724184e-09, 1.2761844e-12, 5.19101593e+04, 3.02396226] - [2.54417327, 2.63413257e-03, -1.67393844e-06, 5.4674729e-10, -6.49315982e-14, 5.21657638e+04, 9.23794091] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 75.0 diameter: 3.856 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OIS' - name: HNCO composition: {C: 1, H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.86224719, 0.0172234752, -2.16501287e-05, 1.50084945e-08, -4.13376628e-12, -1.5620004e+04, 13.7512564] - [4.16893487, 6.17767838e-03, -2.35286422e-06, 3.24605288e-10, -8.03245562e-15, -1.59903892e+04, 3.07758328] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OIS' - name: HOCN composition: {C: 1, H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.7769203, 0.012035926, -1.16392715e-05, 6.43178073e-09, -1.48093966e-12, -3038.41237, 10.0391657] - [4.26758218, 6.14779617e-03, -2.91885336e-06, 6.92686313e-10, -6.47954836e-14, -3340.27063, 2.82895438] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: JAM' - name: HCNO composition: {C: 1, H: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.86648136, 0.0108161968, -9.82913817e-06, 5.36663113e-09, -1.30321169e-12, 1.87385569e+04, 3.62535575] - [4.55025354, 7.57617778e-03, -4.21171419e-06, 1.11675152e-09, -1.14509217e-13, 1.8627049e+04, 0.452782794] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: JAM' - name: NCO composition: {C: 1, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.80872271, 7.96075832e-03, -5.45241934e-06, 1.2616856e-09, 9.90990185e-14, 1.37348757e+04, 9.07421285] - [3.77930605, 5.23935486e-03, -3.11170901e-06, 8.62141939e-10, -9.12475403e-14, 1.34827126e+04, 4.10147682] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OIS' - name: HNO3 composition: {H: 1, N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [1.55975056, 0.0201502169, -1.15217296e-05, -2.3189123e-09, 3.17580552e-12, -1.73955871e+04, 17.7294677] - [8.03061257, 4.46368336e-03, -1.72272779e-06, 2.91611606e-10, -1.80487362e-14, -1.93033764e+04, -16.2543421] note: '\COMMENT: ATCT3E' transport: model: gas geometry: nonlinear well-depth: 300.0 diameter: 3.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: =hono2' - name: NCN composition: {C: 1, N: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.1572717, 7.25557223e-03, -3.91666888e-06, -6.10550047e-10, 8.13376644e-13, 5.34374158e+04, 7.11460304] - [4.4790371, 4.18411508e-03, -2.63288979e-06, 7.49201653e-10, -8.0462388e-14, 5.30622825e+04, 0.183947963] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 422.22 diameter: 5.329 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: HNCN composition: {C: 1, H: 1, N: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.06754311, 0.0106789939, -7.96224305e-06, 2.5988339e-09, -1.27057612e-13, 3.66623508e+04, 9.41074995] - [5.53846448, 3.89054126e-03, -1.38104752e-06, 2.21294765e-10, -1.31827325e-14, 3.59635337e+04, -3.39587098] note: '\COMMENT: CYANAMIDE T03/10' transport: model: gas geometry: linear well-depth: 422.22 diameter: 5.329 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NCN' - name: NCNO composition: {C: 1, N: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.9983346, 8.03718093e-06, -1.56383867e-08, 1.20479659e-11, -3.24908996e-15, 3.09870621e+04, 8.56707356] - [3.99574293, 7.96025626e-06, -5.76602969e-09, 1.80395948e-12, -2.0884688e-16, 3.09883543e+04, 8.58277153] note: '\COMMENT: DUMMY!!!' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OIS' - name: NCNOH composition: {C: 1, H: 1, N: 2, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 3000.0] data: - [3.45317867, 4.03550194e-03, 1.32583822e-06, -6.69960685e-09, 3.4251565e-12, 2.52609685e+04, 10.7521087] - [4.69841132, 2.16546382e-03, -1.81441347e-06, 5.49591459e-10, -5.89846481e-14, 2.48820341e+04, 4.04514611] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: EST AS NCNO' - name: HNCNH composition: {C: 1, H: 2, N: 2} thermo: model: NASA7 temperature-ranges: [300.0, 1500.0, 4000.0] data: - [1.001985, 0.02464016, -2.75977e-05, 1.532472e-08, -3.26828e-12, 1.679368e+04, 16.94325] - [8.374143, 2.366143e-03, -3.502324e-07, -4.391102e-11, 1.096859e-14, 1.461088e+04, -21.07393] note: '\COMMENT: 62790' transport: model: gas geometry: linear well-depth: 422.22 diameter: 5.329 dipole: 2.0 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: NCN' - name: NCCN composition: {C: 2, N: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.64573201, 0.0127413947, -1.55384598e-05, 1.04783421e-08, -2.86926697e-12, 3.55224573e+04, 4.64156863] - [4.84080631, 6.38810486e-03, -3.64903618e-06, 9.79067071e-10, -1.01200069e-13, 3.53620921e+04, -0.730725902] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 349.0 diameter: 4.361 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: (OIS)' - name: CH3NO composition: {C: 1, H: 3, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.05467756, 0.0102236511, 4.63674423e-06, -9.75621558e-09, 3.60544468e-12, 7342.4828, 10.7867717] - [2.79545387, 0.0147873111, -7.49889378e-06, 1.86097505e-09, -1.80544305e-13, 7217.98928, 11.1556848] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CO' - name: CH2NO composition: {C: 1, H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.8781858, -6.6530886e-03, 5.394761e-05, -6.8176813e-08, 2.7181746e-11, 2.5716857e+04, 7.4618774] - [5.4028152, 6.9057001e-03, -2.5162977e-06, 4.1014066e-10, -2.47183e-14, 2.452869e+04, -4.4574262] note: '\COMMENT: H2C*N=O T 9/96' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: =HCNO' - name: C2H5NO composition: {C: 2, H: 5, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [350.0, 1000.0, 3000.0] data: - [1.1950305, 0.028461203, -1.061926e-05, -3.1252611e-09, 2.4705957e-12, 3551.6159, 20.649205] - [3.2231341, 0.025156438, -1.2873587e-05, 3.1852738e-09, -3.0895042e-13, 2905.6127, 9.6628646] note: '\COMMENT: PM 0910 0' transport: model: gas geometry: linear well-depth: 252.0 diameter: 4.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3CH2CHO' - name: CH3CHNO composition: {C: 2, H: 4, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [350.0, 1000.0, 3000.0] data: - [1.9222825, 0.024433726, -9.4902429e-06, -2.4039831e-09, 2.0547696e-12, 1.2313554e+04, 16.927344] - [3.7475482, 0.021279652, -1.0979616e-05, 2.7359216e-09, -2.6695384e-13, 1.1741152e+04, 7.0847455] note: '\COMMENT: PM 1002 0' transport: model: gas geometry: linear well-depth: 252.0 diameter: 4.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH3CH2CHO' - name: CH2CHNO composition: {C: 2, H: 3, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [350.0, 1000.0, 3000.0] data: - [0.78213381, 0.028625095, -2.145111e-05, 7.4094437e-09, -7.109503e-13, 1.854777e+04, 21.023516] - [4.4874076, 0.017018159, -8.8619463e-06, 2.2308272e-09, -2.1983603e-13, 1.7646007e+04, 2.3441725] note: '\COMMENT: PM 0910 0' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.176 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C2H3CHO' - name: CHCHNO composition: {C: 2, H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [350.0, 1000.0, 3000.0] data: - [1.6676729, 0.027998607, -2.8641596e-05, 1.5355456e-08, -3.3167395e-12, 4.8995965e+04, 17.191648] - [5.9152904, 0.012104998, -6.4464741e-06, 1.6555687e-09, -1.659829e-13, 4.8091598e+04, -3.5748661] note: '\COMMENT: PM 1002 0' transport: model: gas geometry: linear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CH2CHCO' - name: CH3NO2 composition: {C: 1, H: 3, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.36489033, 0.0204311363, -4.53032589e-06, -6.45793696e-09, 3.36218562e-12, -1.06289427e+04, 19.7376805] - [3.29539268, 0.0182396763, -9.53896025e-06, 2.41170211e-09, -2.37861517e-13, -1.12915706e+04, 9.04148525] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2NO2 composition: {C: 1, H: 2, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [2.42742248, 0.0160496442, 2.84727836e-06, -1.82218429e-08, 9.35383557e-12, 1.40120587e+04, 16.1086425] - [7.57504807, 7.01471036e-03, -2.51481162e-06, 4.0567055e-10, -2.42796598e-14, 1.2388008e+04, -11.5985589] note: '\COMMENT: RADICAL T08/07' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: C2H5NO2 composition: {C: 2, H: 5, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.80444939, 0.0302577454, -5.72512602e-06, -1.0320498e-08, 5.15312657e-12, -1.46303251e+04, 25.8114857] - [3.35426251, 0.0281206603, -1.46127497e-05, 3.6667519e-09, -3.59227763e-13, -1.55433961e+04, 11.4945695] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 503.072 diameter: 5.34 dipole: 1.67 polarizability: 8.88 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH2CH2NO2 composition: {C: 2, H: 4, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [350.0, 1000.0, 3000.0] data: - [1.1981474, 0.038371155, -3.0390851e-05, 1.1768081e-08, -1.5711767e-12, 1.1332882e+04, 22.140517] - [6.2184105, 0.022024026, -1.1471041e-05, 2.8887966e-09, -2.8483642e-13, 1.0142133e+04, -3.0128314] note: '\COMMENT: PM 1002 0' transport: model: gas geometry: nonlinear well-depth: 503.072 diameter: 5.34 dipole: 1.67 polarizability: 8.88 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CHNO2 composition: {C: 2, H: 4, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [350.0, 1000.0, 3000.0] data: - [0.94831102, 0.03734304, -2.6534288e-05, 7.9224985e-09, -3.2205809e-13, 5946.3796, 23.821053] - [5.7540282, 0.022907291, -1.2061343e-05, 3.0609884e-09, -3.0346044e-13, 4745.8801, -0.56053426] note: '\COMMENT: PM 1002 0' transport: model: gas geometry: nonlinear well-depth: 503.072 diameter: 5.34 dipole: 1.67 polarizability: 8.88 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3ONO composition: {C: 1, H: 3, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [6.15261387, -2.91937431e-03, 4.14526828e-05, -4.93954776e-08, 1.85608328e-11, -9852.60262, 0.80405719] - [6.93605239, 9.97319424e-03, -3.60642537e-06, 5.83462161e-10, -3.50058729e-14, -1.08381899e+04, -6.98144573] note: '\COMMENT: A 5/05' transport: model: gas geometry: nonlinear well-depth: 232.4 diameter: 3.828 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3ONO2 composition: {C: 1, H: 3, N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.5217491, 0.0252086272, -7.11046855e-06, -7.60984351e-09, 4.29690478e-12, -1.67927122e+04, 14.7737613] - [5.66705295, 0.0203893194, -1.15243684e-05, 3.09466402e-09, -3.19699013e-13, -1.78098683e+04, -2.34098857] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 459.5 diameter: 5.036 dipole: 1.7 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WJP' - name: CH3CH2ONO composition: {C: 2, H: 5, N: 1, O: 2} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.37137598, 0.0137914267, 3.84687528e-05, -6.02380553e-08, 2.49654782e-11, -1.40198744e+04, 15.8650733] - [9.21849299, 0.0162001532, -5.98159944e-06, 9.81277173e-10, -5.9345553e-14, -1.65544389e+04, -18.8591687] note: '\COMMENT: T04/98' transport: model: gas geometry: nonlinear well-depth: 503.072 diameter: 5.34 dipole: 1.67 polarizability: 8.88 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: CH3CH2ONO2 composition: {C: 2, H: 5, N: 1, O: 3} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.75721604, 0.0193623098, 3.87534117e-05, -6.6408953e-08, 2.82505579e-11, -2.08444383e+04, 11.181324] - [12.1360953, 0.0170091385, -6.43739515e-06, 1.0721988e-09, -6.5495092e-14, -2.4190207e+04, -37.1640527] note: '\COMMENT: BURCAT T05/98' transport: model: gas geometry: nonlinear well-depth: 496.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: WJP SC4H9O2H' - name: CH3NH2 composition: {C: 1, H: 5, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.75019024, 7.67847749e-03, 1.44236358e-05, -1.80318274e-08, 6.02381572e-12, -3767.0097, 10.7146868] - [1.58569272, 0.0173392433, -7.57167657e-06, 1.63448988e-09, -1.43457535e-13, -3784.24898, 15.0820203] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3OH' - name: CH2NH2 composition: {C: 1, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.26708167, 0.02756215, -3.78182101e-05, 2.75877811e-08, -7.77378915e-12, 1.69828977e+04, 16.9541001] - [5.06945612, 8.4222145e-03, -3.21265018e-06, 5.86970119e-10, -4.09769661e-14, 1.64189446e+04, -0.407549261] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3OH' - name: CH3NH composition: {C: 1, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.71757829, 7.29786921e-03, 9.95588255e-06, -1.33911724e-08, 4.52253844e-12, 2.02493959e+04, 11.5670386] - [1.67934158, 0.0150885948, -7.18687406e-06, 1.67511081e-09, -1.53477059e-13, 2.02751543e+04, 15.6664859] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 481.8 diameter: 3.626 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3OH' - name: CH2NH composition: {C: 1, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.59904203, 3.86561483e-03, 1.31921517e-05, -1.54230124e-08, 5.07645254e-12, 9678.56719, 10.8792513] - [1.3608705, 0.0127894688, -6.15038118e-06, 1.4431774e-09, -1.32886877e-13, 9727.6431, 15.8599212] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 417.0 diameter: 3.69 dipole: 1.7 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH2OH' - name: H2CN composition: {C: 1, H: 2, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.85393737, 4.92290479e-03, 3.96887156e-06, -6.19348049e-09, 2.13280665e-12, 2.75955712e+04, 9.08865766] - [2.29739405, 8.82572819e-03, -4.40033873e-06, 1.06264316e-09, -1.00386799e-13, 2.76230474e+04, 11.3544949] note: '\COMMENT:' transport: model: gas geometry: linear well-depth: 569.0 diameter: 3.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: OS/JM' - name: HCNH composition: {C: 1, H: 2, N: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.97114555, -3.88875724e-03, 2.9291895e-05, -3.57482411e-08, 1.40303911e-11, 3.15789298e+04, 5.06388721] - [4.040147, 5.16591694e-03, -1.82276828e-06, 2.90299053e-10, -1.71614589e-14, 3.11540211e+04, 2.58894095] note: '\COMMENT: # TRANS OR CIS? H*C=NH TRANST11/11' transport: model: gas geometry: linear well-depth: 569.0 diameter: 3.63 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = H2CN' - name: CH3CH2NH2 composition: {C: 2, H: 7, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.644080211, 0.03148668, -1.71052145e-05, 3.57315578e-09, 1.95649123e-13, -7471.20329, 21.3696162] - [2.82804839, 0.0253750154, -1.18740298e-05, 2.7099074e-09, -2.44590811e-13, -8039.20733, 10.1771802] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH2CH2NH2 composition: {C: 2, H: 6, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.25928611, 0.0301867188, -2.18268895e-05, 8.94596797e-09, -1.52898422e-12, 1.76669906e+04, 19.6477011] - [4.10302792, 0.0203084588, -9.25456057e-06, 2.06112265e-09, -1.81949714e-13, 1.70234069e+04, 5.55411391] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH3CHNH2 composition: {C: 2, H: 6, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.64074549, 0.028582681, -1.89468825e-05, 6.72949839e-09, -9.0817429e-13, 1.25155453e+04, 17.4881147] - [4.08789216, 0.0205227724, -9.45003681e-06, 2.1269461e-09, -1.89705755e-13, 1.19396821e+04, 5.24987703] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH3CH2NH composition: {C: 2, H: 6, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.92365746, 0.0238729244, -7.86534966e-06, -2.71981984e-09, 1.8990223e-12, 1.69129077e+04, 16.7827743] - [3.09795233, 0.0224757903, -1.07197166e-05, 2.48313682e-09, -2.26728211e-13, 1.65130465e+04, 10.292469] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH2CHNH2 composition: {C: 2, H: 5, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [-0.710306111, 0.0374245041, -3.66191425e-05, 1.98714291e-08, -4.41925018e-12, 3580.17455, 25.7562499] - [4.59217082, 0.0172595719, -7.93920737e-06, 1.79644782e-09, -1.6174872e-13, 2467.43039, -0.0863800108] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 303.4 diameter: 4.81 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H7' - name: CH3CHNH composition: {C: 2, H: 5, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.24230513, 0.0146071399, 8.25386853e-06, -1.56259103e-08, 5.70541553e-12, 4797.00805, 14.5453734] - [1.99419246, 0.0212775413, -1.02686597e-05, 2.4003926e-09, -2.20647891e-13, 4562.73305, 14.3228859] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 303.4 diameter: 4.81 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H7' - name: CH2CHNH composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [-0.168729357, 0.0291658096, -2.24159711e-05, 8.51021434e-09, -1.0913846e-12, 2.35637699e+04, 24.4877151] - [3.67015758, 0.0167405872, -8.17362541e-06, 1.94564254e-09, -1.82822975e-13, 2.26494763e+04, 5.23472336] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CH2CNH2 composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.01233456, 0.0256068048, -2.42450966e-05, 1.3918246e-08, -3.46136416e-12, 3.07776754e+04, 15.0699688] - [4.21874005, 0.0156980617, -7.75730038e-06, 1.84326074e-09, -1.71837565e-13, 3.03905504e+04, 4.69611801] note: '\COMMENT: 1107' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CH3CNH composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.23655533, 0.0158044545, 1.22158661e-06, -9.86660781e-09, 4.14654507e-12, 2.55853994e+04, 15.0701642] - [3.29670257, 0.0169750507, -8.65108533e-06, 2.1263586e-09, -2.04492818e-13, 2.51028107e+04, 8.6027703] note: '\COMMENT: 1106' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CH3CHN composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.81409484, 0.0132950847, 3.53300166e-06, -9.87941013e-09, 3.74396969e-12, 2.25556092e+04, 12.3157119] - [2.67758316, 0.0176421637, -8.68916543e-06, 2.06973359e-09, -1.93574323e-13, 2.23928599e+04, 12.0240438] note: '\COMMENT: 1106' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CHCHNH2 composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.583297823, 0.0310085354, -3.08423467e-05, 1.72290892e-08, -3.96982789e-12, 3.62945134e+04, 20.6174831] - [4.77534564, 0.0146041683, -6.78153232e-06, 1.55237043e-09, -1.41604244e-13, 3.54379126e+04, 0.302319529] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CH3CN composition: {C: 2, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.5089112, 0.0133696562, -1.84755678e-06, -3.80514907e-09, 1.68421532e-12, 7598.00297, 10.9986605] - [2.42380288, 0.0154861485, -7.68638356e-06, 1.86346106e-09, -1.76951943e-13, 7526.22169, 10.9652442] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 422.22 diameter: 5.329 dipole: 3.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: CHCNH2 composition: {C: 2, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.34809615, 0.0260893264, -3.14511691e-05, 2.11896099e-08, -5.70652625e-12, 2.66214983e+04, 14.8874428] - [4.67245309, 0.010498991, -4.62630454e-06, 1.01345924e-09, -8.92616681e-14, 2.60712723e+04, -0.577430843] note: '\COMMENT: 1107' transport: model: gas geometry: nonlinear well-depth: 260.0 diameter: 4.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H5' - name: CH2CNH composition: {C: 2, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.674453393, 0.0266535164, -2.72825709e-05, 1.5742621e-08, -3.75989891e-12, 2.13203089e+04, 19.3644542] - [4.08696039, 0.0127930769, -6.17629436e-06, 1.46135849e-09, -1.36980402e-13, 2.06483281e+04, 2.9536834] note: '\COMMENT: 1107' transport: model: gas geometry: nonlinear well-depth: 260.0 diameter: 4.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H5' - name: CH2CHN composition: {C: 2, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.385114887, 0.0263155652, -2.31525336e-05, 1.0791724e-08, -1.99497769e-12, 4.18855625e+04, 22.3684056] - [4.14453572, 0.0131731672, -6.28186453e-06, 1.43989655e-09, -1.30842159e-13, 4.10389141e+04, 3.75755189] note: '\COMMENT: 1110' transport: model: gas geometry: nonlinear well-depth: 260.0 diameter: 4.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H5' - name: CH2CHN(S) composition: {C: 2, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.385114887, 0.0263155652, -2.31525336e-05, 1.0791724e-08, -1.99497769e-12, 4.94340048e+04, 22.3684056] - [4.14453572, 0.0131731672, -6.28186453e-06, 1.43989655e-09, -1.30842159e-13, 4.85873563e+04, 3.75755189] note: '\COMMENT: 1110' transport: model: gas geometry: nonlinear well-depth: 260.0 diameter: 4.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H5' - name: C-C2H3N composition: {C: 2, H: 3, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.0828524446, 0.0220080656, -1.21834261e-05, 1.00059353e-09, 1.01529601e-12, 3.13995593e+04, 23.0893128] - [2.80979324, 0.0150201816, -7.58141908e-06, 1.85246807e-09, -1.77642437e-13, 3.06581771e+04, 8.95343001] note: '\COMMENT: 1110' transport: model: gas geometry: nonlinear well-depth: 260.0 diameter: 4.85 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H5' - name: CH2CN composition: {C: 2, H: 2, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.41650063, 0.0168217139, -1.54132587e-05, 8.3290758e-09, -1.9367229e-12, 2.97419947e+04, 11.637953] - [4.06051561, 0.0100705957, -5.023994e-06, 1.22784108e-09, -1.17649648e-13, 2.94219446e+04, 3.75029564] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 422.22 diameter: 5.329 dipole: 3.5 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: CJP' - name: CHCNH composition: {C: 2, H: 2, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.87300918, 0.0198561384, -2.41519574e-05, 1.60558556e-08, -4.26087659e-12, 4.58537821e+04, 9.34467032] - [5.5466262, 7.65157744e-03, -3.57997666e-06, 8.311089e-10, -7.71666875e-14, 4.53945633e+04, -3.17646312] note: '\COMMENT: 1107' transport: model: gas geometry: linear well-depth: 252.0 diameter: 4.76 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H4' - name: H2NCHO composition: {C: 1, H: 3, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.1795247, 1.9458999e-03, 3.43329627e-05, -4.64825836e-08, 1.8726812e-11, -2.405804e+04, 9.94755425] - [4.9369466, 9.60834089e-03, -3.32934933e-06, 5.16597902e-10, -2.99203362e-14, -2.50910273e+04, -2.00078185] note: '\COMMENT: O=CH-NH2 T12/09' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: H2NCO composition: {C: 1, H: 2, N: 1, O: 1} thermo: model: NASA7 temperature-ranges: [200.0, 1000.0, 6000.0] data: - [3.53640094, 9.73407134e-03, -3.87292847e-07, -5.90128176e-09, 3.01181866e-12, -3096.23872, 8.47952204] - [5.69169331, 6.08717989e-03, -2.09433522e-06, 3.28448737e-10, -1.9270389e-14, -3810.28606, -3.22710215] note: '\COMMENT: H2N-C*=O T09/09' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CH3NHCH3 composition: {C: 2, H: 7, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.2288238, 0.0260430675, -4.95078244e-06, -6.74954202e-09, 3.27738931e-12, -3768.1339, 18.4832422] - [2.13913083, 0.0268643078, -1.28763453e-05, 2.99663495e-09, -2.74772023e-13, -4173.31872, 12.9759199] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH3NHCH2 composition: {C: 2, H: 6, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [1.7140186, 0.0275573004, -1.61309839e-05, 4.10455384e-09, -8.07562261e-14, 1.66255449e+04, 16.3770009] - [3.95751097, 0.0209452232, -9.75570653e-06, 2.21626118e-09, -1.99156129e-13, 1.60587518e+04, 4.96297406] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH3NCH3 composition: {C: 2, H: 6, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [3.61164557, 9.06653308e-03, 2.2749215e-05, -2.78391712e-08, 9.27266651e-12, 1.73063845e+04, 11.2643356] - [1.54968373, 0.0247836253, -1.20302906e-05, 2.81641066e-09, -2.58540173e-13, 1.73453147e+04, 19.3447983] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 436.0 diameter: 3.97 rotational-relaxation: 2.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = CH3CHO' - name: CH3NCH2 composition: {C: 2, H: 5, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.12431227, 0.016164164, 4.57770566e-06, -1.21159798e-08, 4.53506389e-12, 7335.41892, 14.5091874] - [1.7409627, 0.0220935014, -1.09102093e-05, 2.60523608e-09, -2.44224882e-13, 7192.29187, 15.2596427] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 303.4 diameter: 4.81 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H7' - name: CH2NCH2 composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [0.869061323, 0.0252857715, -1.51435611e-05, 3.01037347e-09, 3.70026806e-13, 2.57781726e+04, 19.1043579] - [3.32004739, 0.0185256567, -9.56913297e-06, 2.33791748e-09, -2.22816553e-13, 2.51357839e+04, 6.5188096] note: '\COMMENT: 1104' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: CH3NCH composition: {C: 2, H: 4, N: 1} thermo: model: NASA7 temperature-ranges: [298.15, 1000.0, 3000.0] data: - [2.23655533, 0.0158044545, 1.22158661e-06, -9.86660781e-09, 4.14654507e-12, 2.55853994e+04, 15.0701642] - [3.29670257, 0.0169750507, -8.65108533e-06, 2.1263586e-09, -2.04492818e-13, 2.51028107e+04, 8.6027703] note: '\COMMENT: 1106' transport: model: gas geometry: nonlinear well-depth: 307.8 diameter: 4.14 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: = C3H6' - name: B13DE2M-3 composition: {H: 7, C: 5} thermo: model: NASA7 temperature-ranges: [100.0, 962.18, 5000.0] data: - [1.75721271, 0.0435237271, -2.2488144e-05, -2.34513407e-09, 4.54358019e-12, 3.07945824e+04, 16.2420252] - [10.4912142, 0.0204109885, -7.02894672e-06, 1.1977137e-09, -8.05080569e-14, 2.85029828e+04, -28.7321144] note: |- <012_UNDEFINED_001_UNDEFINED_UNDEFINED> transport: model: gas geometry: nonlinear well-depth: 735.212 diameter: 5.35 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT:' - name: BUTA123TRIENE composition: {C: 4, H: 4} thermo: model: NASA7 temperature-ranges: [100.0, 992.0, 5000.0] data: - [2.81497256, 0.0211616601, -4.5236871e-07, -1.34151465e-08, 6.41300854e-12, 3.68448311e+04, 10.5691721] - [7.69881395, 0.01271129, -4.67313058e-06, 8.44284855e-10, -5.91380328e-14, 3.53226669e+04, -15.7415651] note: |- B13DE2M-3 C 5H 7 300.000 5000.000 1436.000 1 !\COMMENT: 2/28/20 THERM +1.09944417E+01+1.62177774E-02-5.07241108E-06+7.39299803E-10-4.09810436E-14 2 +2.68698662E+04-2.79763216E+01+1.03540431E+00+4.28087345E-02-3.21869776E-05 3 +1.31856293E-08-2.19713733E-12+2.99200997E+04+2.42007599E+01+0.00000000E+00 4 \COMMENT: 18 THERM transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H4' - name: IC5D1T3 composition: {C: 5, H: 6} thermo: model: NASA7 temperature-ranges: [298.0, 1227.19, 5000.0] data: - [0.858651692, 0.0444861009, -3.84694255e-05, 1.75567629e-08, -3.17290133e-12, 2.78489126e+04, 21.4033397] - [10.1470941, 0.0157153577, -5.44309701e-06, 8.99793282e-10, -5.75513678e-14, 2.54791512e+04, -25.7270585] note: '\COMMENT: 202003' transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H6' - name: IC5D1T3-1J composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1377.15, 5000.0] data: - [-0.0974208712, 0.0496884685, -4.98114902e-05, 2.51787867e-08, -4.92786346e-12, 4.57875897e+04, 25.352338] - [11.5919396, 0.011665853, -3.78375367e-06, 5.92784748e-10, -3.63276728e-14, 4.29354302e+04, -33.4134086] note: '\COMMENT: 202003' transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H5' - name: IC5D1T3-1V composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1195.79, 5000.0] data: - [1.78836795, 0.0411542482, -3.85365409e-05, 1.85944028e-08, -3.49533641e-12, 5.71216299e+04, 17.6777711] - [11.1215929, 0.0115438138, -3.69819179e-06, 5.71230571e-10, -3.45040103e-14, 5.47952651e+04, -29.4593484] note: '\COMMENT: 202003' transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H5' - name: IC5D1T3-4J composition: {C: 5, H: 5} thermo: model: NASA7 temperature-ranges: [298.0, 1234.28, 5000.0] data: - [3.16291789, 0.0322593812, -2.40403026e-05, 9.21198259e-09, -1.33017355e-12, 6.81529837e+04, 12.410505] - [9.96132226, 0.0130210734, -4.3762493e-06, 7.05887077e-10, -4.4273852e-14, 6.62896582e+04, -22.6299041] note: '\COMMENT: 202003' transport: model: gas geometry: linear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H5' - name: IC5T1 composition: {C: 5, H: 8} thermo: model: NASA7 temperature-ranges: [300.0, 1384.0, 5000.0] data: - [1.23624748, 0.0452758534, -2.86210826e-05, 9.96433729e-09, -1.54463451e-12, 1.43300482e+04, 18.2388628] - [13.1973375, 0.0195061668, -6.76127846e-06, 1.05894111e-09, -6.18075262e-14, 9802.02959, -47.0337466] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 352.829 diameter: 5.143 polarizability: 9.23 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H8D14 COOPTIMA' - name: IC5T1-3 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1684.0, 5000.0] data: - [3.61768123, 0.0294172227, -8.64270367e-06, -1.50023889e-09, 8.48502187e-13, 3.65252186e+04, 11.4004032] - [10.1866308, 0.0197434523, -7.04643279e-06, 1.12934474e-09, -6.70771244e-14, 3.38318596e+04, -25.717753] note: '\COMMENT:' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7-13-1' - name: IC5T1-4 composition: {C: 5, H: 7} thermo: model: NASA7 temperature-ranges: [300.0, 1377.0, 5000.0] data: - [1.58840127, 0.0412442493, -2.58270173e-05, 8.68794941e-09, -1.29768641e-12, 3.90674216e+04, 19.6813989] - [13.2834196, 0.0167449578, -5.87448207e-06, 9.27573118e-10, -5.44505302e-14, 3.45693794e+04, -44.3904297] note: '\COMMENT: THERM' transport: model: gas geometry: nonlinear well-depth: 408.0 diameter: 5.2 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C5H7-13-1' - name: MCP composition: {C: 4, H: 4} thermo: model: NASA7 temperature-ranges: [100.0, 942.62, 5000.0] data: - [3.01177103, 0.0113105639, 3.54025335e-05, -5.59302815e-08, 2.27966347e-11, 4.90798075e+04, 10.1551971] - [9.91496046, 8.45889476e-03, -2.13697107e-06, 3.78698827e-10, -3.02311548e-14, 4.66036654e+04, -28.9719528] note: '\COMMENT: THERM' transport: model: gas geometry: nonlinear well-depth: 357.0 diameter: 5.18 rotational-relaxation: 1.0 note: '\AUTHOR: WARNING !\REF: WARNING !\COMMENT: C4H4' reactions: - equation: H2 + M <=> H + H + M # Reaction 1 type: three-body rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.044e+05} efficiencies: {HE: 0.83, CO: 1.9, CH4: 2.0, H2: 2.5, C2H6: 3.0, CO2: 3.8, H2O: 12.0} note: |- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: H2_O2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: H2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: O + H2 <=> OH + H # Reaction 2 duplicate: true rate-constant: {A: 3.8e+12, b: 0.0, Ea: 7948.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SP !\Ref: BAULCH, D. L.; BOWMAN, C. T.; COBOS, J PHYS CHEM REF DATA 2005, 34, 757-1397. !\Comment: WARNING - equation: O + H2 <=> OH + H # Reaction 3 duplicate: true rate-constant: {A: 8.8e+14, b: 0.0, Ea: 1.9175e+04} note: '\Author: SP !\Ref: BAULCH, D. L.; BOWMAN, C. T.; COBOS, J PHYS CHEM REF DATA 2005, 34, 757-1397. !\Comment: WARNING' - equation: H2 + OH <=> H + H2O # Reaction 4 rate-constant: {A: 2.2e+08, b: 1.51, Ea: 3430.0} note: '\Author: UB !\Ref: J.V.MICHAEL SUTHERLAND, J.PHYS.CHEM. 92(1988) 3853 !\Comment: WARNING' - equation: H + O2 + H <=> H2 + O2 # Reaction 5 rate-constant: {A: 8.8e+22, b: -1.835, Ea: 800.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: TERMOLECULARREACTIONH+O2+R<=>RH+O2!!AUTHOR ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: H + O2 + H <=> OH + OH # Reaction 6 rate-constant: {A: 4.0e+22, b: -1.835, Ea: 800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + O2 + O <=> OH + O2 # Reaction 7 rate-constant: {A: 7.35e+22, b: -1.835, Ea: 800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + O2 + OH <=> H2O + O2 # Reaction 8 rate-constant: {A: 2.56e+22, b: -1.835, Ea: 800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O + O + M <=> O2 + M # Reaction 9 type: three-body rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} efficiencies: {HE: 0.83, AR: 0.83, CO: 1.9, CH4: 2.0, H2: 2.5, C2H6: 3.0, CO2: 3.8, H2O: 12.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: H2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: O2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: O2 + H <=> O + OH # Reaction 10 rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.5286e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: AK !\Ref: HONG ET AL. PROC. OF THE COMB. INST. 33(2011) 309?16 !\Comment: 2 PARAMETER FIT - equation: H + OH (+M) <=> H2O (+M) # Reaction 11 type: falloff low-P-rate-constant: {A: 4.53e+21, b: -1.81, Ea: 492.0} high-P-rate-constant: {A: 2.5e+13, b: 0.234, Ea: -114.0} Troe: {A: 0.73, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {AR: 0.4, HE: 0.57, O2: 1.0, N2: 1.0, H2: 1.5, H2O: 13.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: O2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: H2O ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: ABS_TEST SP !\Ref: SELLEVAG, S. R.;J. PHYS. CHEM. A 2008, 112, 50855095 ! !\Comment: WARNING - equation: OH + OH <=> H2O + O # Reaction 12 rate-constant: {A: 2.88e+06, b: 1.79, Ea: -1750.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: G. ALTINAY, J. PHYS. CHEM. A, 118(2014), PP. 38-54 !\Comment: WARNING - equation: O + H + M <=> OH + M # Reaction 13 type: three-body rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} efficiencies: {AR: 0.75, HE: 0.75, CO: 1.5, CH4: 2.0, CO2: 2.0, H2: 2.5, C2H6: 3.0, H2O: 12.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: H + O + M <=> OHV + M # Reaction 14 type: three-body rate-constant: {A: 4.43e+14, b: 0.0, Ea: 1.0e+04} efficiencies: {AR: 0.4, O2: 0.8, CO2: 2.0, H2: 2.0, CH4: 2.0, H2O: 12.0} note: |- =========================================================================================================== \SUBSPECIES: OHV =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING - equation: OHV + H2O <=> OH + H2O # Reaction 15 rate-constant: {A: 5.92e+12, b: 0.5, Ea: -860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: THIRD_BODY_DEACTIVATION ___________________________________________________________________________________________________________ \Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING - equation: OHV + H2 <=> OH + H2 # Reaction 16 rate-constant: {A: 2.95e+12, b: 0.5, Ea: -444.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + N2 <=> OH + N2 # Reaction 17 rate-constant: {A: 2.1e+12, b: 0.5, Ea: -482.0} note: '\Author: ABS !\Ref: WARNING !\Comment: WARNING' - equation: OHV + OH <=> OH + OH # Reaction 18 rate-constant: {A: 1.5e+12, b: 0.5, Ea: 0.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + H <=> OH + H # Reaction 19 rate-constant: {A: 1.5e+12, b: 0.5, Ea: 0.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + AR <=> OH + AR # Reaction 20 rate-constant: {A: 2.17e+10, b: 0.5, Ea: 2060.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV <=> OH # Reaction 21 rate-constant: {A: 1.4e+06, b: 0.0, Ea: 0.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + O2 <=> OH + O2 # Reaction 22 rate-constant: {A: 2.1e+12, b: 0.5, Ea: -482.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + CO2 <=> OH + CO2 # Reaction 23 rate-constant: {A: 2.75e+12, b: 0.5, Ea: -968.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + CO <=> OH + CO # Reaction 24 rate-constant: {A: 3.23e+12, b: 0.5, Ea: -787.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + CH4 <=> OH + CH4 # Reaction 25 rate-constant: {A: 3.36e+12, b: 0.5, Ea: -635.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: OHV + O <=> OH + O # Reaction 26 rate-constant: {A: 1.5e+12, b: 0.5, Ea: 0.0} note: '\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING' - equation: H2O2 (+M) <=> OH + OH (+M) # Reaction 27 type: falloff low-P-rate-constant: {A: 2.3530181e+24, b: -2.2929358, Ea: 4.8743405e+04} high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04} Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} efficiencies: {HE: 0.44, O2: 0.79, CO2: 1.06, N2: 1.5, CO: 2.8, H2: 3.7, H2O: 5.1, H2O2: 5.2} note: |- =========================================================================================================== \ENDSUBSPECIES: OHV =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: H2O ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: H2O2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: TROE, COMBUST. FLAME, 158 !\Comment: RATE CONSTANT IS FOR N2, - equation: H2O2 + H <=> H2O + OH # Reaction 28 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: H2O2 + H <=> HO2 + H2 # Reaction 29 rate-constant: {A: 5.02e+06, b: 2.07, Ea: 4300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2O2 + O <=> OH + HO2 # Reaction 30 rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0} note: '\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: H2O2 + OH <=> H2O + HO2 # Reaction 31 duplicate: true rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.0} note: '\Author: AK !\Ref: HONG ET AL. J. PHYS. CHEM. A 114(2010) 5718-5727 !\Comment: WARNING' - equation: H2O2 + OH <=> H2O + HO2 # Reaction 32 duplicate: true rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7269.0} note: '\Author: AK !\Ref: HONG ET AL. J. PHYS. CHEM. A 114(2010) 5718-5727 !\Comment: WARNING' - equation: HO2 + H <=> H2 + O2 # Reaction 33 rate-constant: {A: 2.8e+06, b: 2.09, Ea: -1451.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: HO2 + H <=> OH + OH # Reaction 34 rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0} note: '\Author: AK !\Ref: MUELLER ET AL., INT. J. CHEM. KINET. 31(10)(1999) 705724. !\Comment: WARNING' - equation: HO2 + O <=> OH + O2 # Reaction 35 rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} note: '\Author: AK !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: OH + HO2 <=> H2O + O2 # Reaction 36 duplicate: true rate-constant: {A: 1.93e+20, b: -2.49, Ea: 584.24} note: '\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING' - equation: OH + HO2 <=> H2O + O2 # Reaction 37 duplicate: true rate-constant: {A: 1.21e+09, b: 1.24, Ea: -1307.58} note: '\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING' - equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 38 duplicate: true rate-constant: {A: 1.214e+10, b: 0.422, Ea: -1480.52} note: '\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING' - equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 39 duplicate: true rate-constant: {A: 1.688e+16, b: -0.681, Ea: 1.293166e+04} note: '\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING' - equation: H + O2 (+M) <=> HO2 (+M) # Reaction 40 type: falloff low-P-rate-constant: {A: 1.225e+19, b: -1.2, Ea: 0.0} high-P-rate-constant: {A: 4.66e+12, b: 0.44, Ea: 0.0} Troe: {A: 0.5, T3: 1.0, T1: 1.0e+10} efficiencies: {HE: 0.52, AR: 0.65, O2: 0.9, H2: 1.35, CH4: 2.0, CO2: 3.25, H2O: 16.6, C2H6: 3.0, CO: 3.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CO + O (+M) <=> CO2 (+M) # Reaction 41 type: falloff low-P-rate-constant: {A: 1.173e+24, b: -2.79, Ea: 4191.0} high-P-rate-constant: {A: 1.362e+10, b: 0.0, Ea: 2384.0} efficiencies: {HE: 0.7, AR: 0.7, CO: 1.75, H2: 2.0, CO2: 3.6, H2O: 12.0} note: |- LOW / +1.33500000E+019 -1.20000000E+000 +0.00000000E+000 / ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: H2O2 ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: H2_O2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CO ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: ?? !\Ref: MEULLER 99 * 0.76 !\Comment: WARNING - equation: CO + OH <=> CO2 + H # Reaction 42 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01315 atm, A: 2.1e+05, b: 1.9, Ea: -1064.0} - {P: 0.1315 atm, A: 2.5e+05, b: 1.88, Ea: -1043.0} - {P: 1.315 atm, A: 8.7e+05, b: 1.73, Ea: -685.0} - {P: 13.158 atm, A: 6.8e+06, b: 1.48, Ea: 48.0} - {P: 131.58 atm, A: 2.3e+07, b: 1.35, Ea: 974.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953. !\Comment: WARNING - equation: CO + OH <=> HOCO # Reaction 43 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013158 atm, A: 1.7e+15, b: -2.68, Ea: 859.0} - {P: 0.13158 atm, A: 5.9e+18, b: -3.35, Ea: 887.0} - {P: 1.3158 atm, A: 2.6e+20, b: -3.5, Ea: 1309.0} - {P: 13.158 atm, A: 7.1e+20, b: -3.32, Ea: 1763.0} - {P: 131.58 atm, A: 1.1e+20, b: -2.78, Ea: 2056.0} note: '\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953. !\Comment: WARNING' - equation: CO + HO2 <=> CO2 + OH # Reaction 44 rate-constant: {A: 8350.0, b: 2.55, Ea: 1.656e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ CO+HO2<=>CO2+OH +8.55000000E+003 +2.52000000E+000 +1.55600000E+004 !\Author: UB !\Ref: S.J.KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING - equation: CO + O2 <=> CO2 + O # Reaction 45 rate-constant: {A: 1.119e+12, b: 0.0, Ea: 4.77e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: ?? !\Ref: 86TSA / HAM * 0.44 !\Comment: WARNING - equation: H + CO2 <=> OCHO # Reaction 46 rate-constant: {A: 7.5e+13, b: 0.0, Ea: 2.9e+04} note: |- =========================================================================================================== \SUBSPECIES: CO2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: HOCO <=> CO2 + H # Reaction 47 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.758e+18, b: -3.817, Ea: 1.7676e+04} - {P: 0.003 atm, A: 2.225e+20, b: -4.149, Ea: 1.9037e+04} - {P: 0.0099 atm, A: 7.564e+21, b: -4.434, Ea: 2.0325e+04} - {P: 0.0296 atm, A: 9.107e+24, b: -5.189, Ea: 2.2419e+04} - {P: 0.0987 atm, A: 3.144e+29, b: -6.376, Ea: 2.5233e+04} - {P: 0.2961 atm, A: 1.15e+32, b: -7.037, Ea: 2.6662e+04} - {P: 0.9869 atm, A: 1.069e+36, b: -8.107, Ea: 2.9064e+04} - {P: 2.9607 atm, A: 2.438e+36, b: -8.153, Ea: 2.9336e+04} - {P: 9.869 atm, A: 6.663e+35, b: -7.919, Ea: 2.9217e+04} - {P: 29.607 atm, A: 1.723e+38, b: -8.506, Ea: 3.1273e+04} - {P: 98.69 atm, A: 3.007e+41, b: -9.29, Ea: 3.3966e+04} - {P: 296.07 atm, A: 6.767e+36, b: -7.832, Ea: 3.1613e+04} - {P: 986.9 atm, A: 1.897e+38, b: -8.047, Ea: 3.424e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CO2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: HOCO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: ?? !\Ref: JOHN R. BARKER CALCULATION 7 / 3 / 2013 !\Comment: WARNING - equation: CO + H2O2 <=> HOCO + OH # Reaction 48 rate-constant: {A: 3.6e+04, b: 2.5, Ea: 2.866e+04} note: '\Author: SP !\Ref: P GLARBORG P MARSHALL CPL 475(2009) 40-43 !\Comment: WARNING !' - equation: HOCO + H <=> CO2 + H2 # Reaction 49 rate-constant: {A: 3.1e+17, b: -1.3475, Ea: 555.0} note: '\Author: SP !\Ref: H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315 !\Comment: WARNING' - equation: HOCO + H <=> CO + H2O # Reaction 50 rate-constant: {A: 6.0e+15, b: -0.525, Ea: 2125.0} note: '\Author: SP !\Ref: H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315 !\Comment: WARNING' - equation: HOCO + O <=> CO2 + OH # Reaction 51 rate-constant: {A: 8.67e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: H.G. YU, J.T. MUCKERMAN, J.S. FRANCISCO, J. CHEM. PHYS. 127(2007) 094302. !\Comment: WARNING' - equation: HOCO + OH <=> CO2 + H2O # Reaction 52 duplicate: true rate-constant: {A: 4.56e+12, b: 0.0, Ea: -89.0} note: '\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING' - equation: HOCO + OH <=> CO2 + H2O # Reaction 53 duplicate: true rate-constant: {A: 9.54e+06, b: 2.0, Ea: -89.0} note: '\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING' - equation: HOCO + HO2 <=> CO2 + H2O2 # Reaction 54 rate-constant: {A: 3.93e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: YU ET AL., JCP, 2008, 129(21) !\Comment: WARNING' - equation: HOCO + O2 <=> CO2 + HO2 # Reaction 55 rate-constant: {A: 4.0e+09, b: 1.0, Ea: 0.0} note: '\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING' - equation: HOCO + CH3 <=> CO2 + CH4 # Reaction 56 rate-constant: {A: 1.36e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: YU AND FRANCISCO, JPCA, 2009, 113(16) !\Comment: WARNING' - equation: HOCO + CH3 <=> CH2CO + H2O # Reaction 57 rate-constant: {A: 2.13e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: YU AND FRANCISCO, JPCA, 2009, 113(16) !\Comment: WARNING' - equation: CH3 + H (+M) <=> CH4 (+M) # Reaction 58 type: falloff low-P-rate-constant: {A: 8.54e+32, b: -4.69, Ea: 2200.0} high-P-rate-constant: {A: 6.47e+13, b: 0.185, Ea: -54.0} Troe: {A: 0.516194, T3: 3637.8482, T1: 1.0, T2: 1.0e+30} efficiencies: {H2: 4.0, H2O: 12.0, CO: 2.3, CO2: 4.0, AR: 1.0, CH4: 5.0, C2H6: 4.0, N2: 1.5, HE: 0.7, CH3OH: 6.0, O2: 1.5} note: |- =========================================================================================================== \ENDSUBSPECIES: HOCO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH4 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ J.TROE, V.G. USHAKOV, J. CHEM. PHYS. 136(2012) 214309 !\Comment: WARNING - equation: CH4 + H <=> CH3 + H2 # Reaction 59 rate-constant: {A: 4080.0, b: 3.16, Ea: 8756.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: UB !\Ref: J.W.SUTHERLAND, M.-C.SU, J.V.MICHAEL, INT.J.CHEM.KINET. 33(2001) 669-684 !\Comment: WARNING - equation: CH4 + O <=> CH3 + OH # Reaction 60 rate-constant: {A: 4.9e+06, b: 2.2, Ea: 7591.0} note: '\Author: UB !REF !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + OH <=> CH3 + H2O # Reaction 61 rate-constant: {A: 5.65476e+06, b: 1.93695, Ea: 2656.2698} note: '\Author: UB !\Ref: ULTAN LEAST SQUARES FIT TO AVAILABLE EXPERIMENT 27-6-2018 !\Comment: WARNING' - equation: CH4 + HO2 <=> CH3 + H2O2 # Reaction 62 rate-constant: {A: 11.2, b: 3.74, Ea: 2.1009e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: 1.695E+001 IN ARAMCOMECH1.3(WITH AX1.5)' - equation: CH4 + O2CHO <=> CH3 + HO2CHO # Reaction 63 rate-constant: {A: 3220.0, b: 3.13, Ea: 1.52e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 ! !\Comment: WARNING' - equation: CH4 + CH3O2 <=> CH3 + CH3O2H # Reaction 64 rate-constant: {A: 0.96, b: 3.77, Ea: 1.781e+04} note: '\Author: WARNING !\Ref: NEW FIT FROM HJC !\Comment: WARNING' - equation: CH3 + HO2 <=> CH4 + O2 # Reaction 65 rate-constant: {A: 1819.0, b: 2.83, Ea: -3730.0} note: '\Author: WARNING !\Ref: ZHU AND LIN ET AL. !\Comment: WARNING' - equation: CH4 + CH2 <=> CH3 + CH3 # Reaction 66 rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONCH2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING - equation: CH2(S) + N2 <=> CH2 + N2 # Reaction 67 rate-constant: {A: 1.26e+13, b: 0.0, Ea: 430.0} note: |- =========================================================================================================== \SUBSPECIES: CH2(S) =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: THIRD_BODY_DEACTIVATION ___________________________________________________________________________________________________________ \Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING - equation: CH2(S) + AR <=> CH2 + AR # Reaction 68 rate-constant: {A: 6.62e+12, b: 0.0, Ea: 454.0} note: '\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING' - equation: CH2(S) + H2O <=> CH2 + H2O # Reaction 69 rate-constant: {A: 5.48e+13, b: 0.0, Ea: -430.0} note: '\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING' - equation: CH2(S) + CO <=> CH2 + CO # Reaction 70 rate-constant: {A: 1.26e+13, b: 0.0, Ea: 430.0} note: '\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING' - equation: CH2(S) + CO2 <=> CH2 + CO2 # Reaction 71 rate-constant: {A: 5.48e+13, b: 0.0, Ea: -430.0} note: '\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING' - equation: CH2(S) + O2 => H + OH + CO # Reaction 72 rate-constant: {A: 1.2014e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: P.-F. LEE, H. MATSUI, W.-Y. CHEN, C.-S. WANG, J. PHYS. CHEM. A, 116(2012) 9245-9254 !\Comment: WARNING - equation: CH2(S) + O2 <=> CO + H2O # Reaction 73 rate-constant: {A: 5.1488e+11, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: P.-F. LEE, H. MATSUI, W.-Y. CHEN, C.-S. WANG, J. PHYS. CHEM. A, 116(2012) 9245-9254 !\Comment: WARNING' - equation: CH2(S) + O <=> CO + H2 # Reaction 74 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH2(S) + O <=> HCO + H # Reaction 75 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH2(S) + H2 <=> CH3 + H # Reaction 76 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH2(S) + H <=> CH + H2 # Reaction 77 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH2(S) + OH <=> CH2O + H # Reaction 78 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH2(S) + CO2 <=> CH2O + CO # Reaction 79 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: C2H2 + CH2(S) <=> C2H2 + CH2 # Reaction 80 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: W. HACH ET AL. BER. BUNSENGES. PHYS. CHEM. 93, 165(1989) !\Comment: WARNING' - equation: H + CH2 (+M) <=> CH3 (+M) # Reaction 81 type: falloff low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1600.0} high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH2(S) =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: UB !\Ref: GRI3.0 !\Comment: WARNING - equation: CH + H2 (+M) <=> CH3 (+M) # Reaction 82 type: falloff low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 590.0} high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -370.0} Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: UB !\Ref: GRI3.0 !\Comment: WARNING' - equation: CH2 + O2 <=> CH2O + O # Reaction 83 rate-constant: {A: 1.3e+05, b: 2.4202, Ea: 1604.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING - equation: CH2 + O2 => CO2 + H + H # Reaction 84 rate-constant: {A: 1.05e+09, b: 0.9929, Ea: -269.0} note: '\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING' - equation: CH2 + O2 => CO + H + OH # Reaction 85 rate-constant: {A: 6.5e+05, b: 0.9929, Ea: -269.0} note: '\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING' - equation: CH2 + O => CO + H + H # Reaction 86 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH2 + H <=> CH + H2 # Reaction 87 duplicate: true rate-constant: {A: 1.0e+18, b: -1.56, Ea: 0.0} note: '\Author: UB !\Ref: ARAMCOMECH1.3, COMBINING GRI3.0 AND S.W.MAYER, ET AL. 11TH INT. SYMP. COMBUST. !\Comment: WARNING' - equation: CH2 + H <=> CH + H2 # Reaction 88 duplicate: true rate-constant: {A: 2.7e+11, b: 0.67, Ea: 2.57e+04} note: '\Author: UB !\Ref: ARAMCOMECH1.3, COMBINING GRI3.0 AND S.W.MAYER, ET AL. 11TH INT. SYMP. COMBUST. !\Comment: WARNING' - equation: CH2 + H2 <=> CH3 + H # Reaction 89 rate-constant: {A: 4.4e+05, b: 2.39, Ea: 7350.0} note: '\Author: UB !\Ref: K-W LU, H MATSUI, C-L HUANG, P RAGHUNATH, N-S WANG, MC LIN, J. PHYS. CHEM. A 2010, 114, 54935502 !\Comment: WARNING' - equation: CH2 + OH <=> CH + H2O # Reaction 90 rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CHV + AR <=> CH + AR # Reaction 91 rate-constant: {A: 4.0e+11, b: 0.5, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: CHV =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: THIRD_BODY_DEACTIVATION ___________________________________________________________________________________________________________ \Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: CHV+M<=>CH+M - equation: CHV + H2O <=> CH + H2O # Reaction 92 rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV + CO <=> CH + CO # Reaction 93 rate-constant: {A: 2.44e+12, b: 0.5, Ea: 0.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV + CO2 <=> CH + CO2 # Reaction 94 rate-constant: {A: 0.241, b: 4.3, Ea: -1694.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV + O2 <=> CH + O2 # Reaction 95 rate-constant: {A: 2.48e+06, b: 2.14, Ea: -1720.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV + H2 <=> CH + H2 # Reaction 96 rate-constant: {A: 1.47e+14, b: 0.0, Ea: 1361.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV + CH4 <=> CH + CH4 # Reaction 97 rate-constant: {A: 1.73e+13, b: 0.0, Ea: 167.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV <=> CH # Reaction 98 rate-constant: {A: 1.86e+06, b: 0.0, Ea: 0.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: CHV + N2 <=> CH + N2 # Reaction 99 rate-constant: {A: 303.0, b: 3.4, Ea: -381.0} note: '\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING' - equation: C + H + M <=> CHV + M # Reaction 100 type: three-body rate-constant: {A: 6.0e+14, b: 0.0, Ea: 6940.0} note: '\Author: ?? !\Ref: KATHROTIA ET AL. COMB & FLAME 2010 !\Comment: WARNING' - equation: CH + O2 <=> CO + OHV # Reaction 101 rate-constant: {A: 3.24e+14, b: -0.4, Ea: 4150.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING - equation: CH + O2 <=> HCO + O # Reaction 102 rate-constant: {A: 3.24e+14, b: -0.4, Ea: 4150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + O2 => H + CO + O # Reaction 103 rate-constant: {A: 4.86e+14, b: -0.4, Ea: 4150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + O2 <=> H + CO2 # Reaction 104 rate-constant: {A: 4.86e+14, b: -0.4, Ea: 4150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + O <=> CO + H # Reaction 105 rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MESSING ET AL.,J. CHEM. PHYS. 74, 3874(1981) !\Comment: WARNING' - equation: CH + H <=> C + H2 # Reaction 106 rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING' - equation: CH + OH <=> HCO + H # Reaction 107 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING' - equation: CH + H2O <=> H + CH2O # Reaction 108 rate-constant: {A: 1.774e+16, b: -1.22, Ea: 23.8} note: '\Author: WARNING !\Ref: BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21(2009) !\Comment: WARNING' - equation: CH + CO2 <=> HCO + CO # Reaction 109 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 685.0} note: '\Author: WARNING !\Ref: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\Comment: X0.5' - equation: C + OH <=> CO + H # Reaction 110 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CHV =========================================================================================================== =========================================================================================================== \SUBSPECIES: C =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING - equation: C + O2 <=> CO + O # Reaction 111 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING' - equation: CH3 + O2 (+M) <=> CH3O2 (+M) # Reaction 112 type: falloff low-P-rate-constant: {A: 6.85e+24, b: -3.0, Ea: 0.0} high-P-rate-constant: {A: 7.812e+09, b: 0.9, Ea: 0.0} Troe: {A: 0.6, T3: 1000.0, T1: 70.0, T2: 1700.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: ?? !\Ref: R.X. FERNANDES ET AL.,J PHYS. CHEM. A,(2006) 110 !\Comment: WARNING - equation: CH3 + O2 <=> CH3O + O # Reaction 113 rate-constant: {A: 7.546e+12, b: 0.0, Ea: 2.832e+04} note: '\Author: ?? !\Ref: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005) !\Comment: WARNING' - equation: CH3 + O2 <=> CH2O + OH # Reaction 114 rate-constant: {A: 2.641, b: 3.283, Ea: 8105.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + O <=> CH2O + H # Reaction 115 rate-constant: {A: 5.54e+13, b: 0.05, Ea: -136.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: UB !\Ref: HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\Comment: REVERTING TO ORIGINAL PRODUCTS DUE TO CONVERGENCE PROBLEMS - equation: CH3 + OH <=> CH2 + H2O # Reaction 116 rate-constant: {A: 4.293e+04, b: 2.568, Ea: 3997.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING - equation: CH3 + OH <=> CH2(S) + H2O # Reaction 117 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.936e+14, b: -0.669, Ea: -445.8} - {P: 0.1 atm, A: 1.207e+15, b: -0.778, Ea: -175.6} - {P: 1.0 atm, A: 5.282e+17, b: -1.518, Ea: 1772.0} - {P: 10.0 atm, A: 4.788e+23, b: -3.155, Ea: 7003.0} - {P: 100.0 atm, A: 8.433e+19, b: -1.962, Ea: 8244.0} note: "\\Author: ?? !\\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950\ \ !\\Comment: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, DO NOT HAVE\ \ TO COMBINE THE K'S. IT'S NOT REALLY SIG !CH3+OH<=>CH2(S)+H2O +4.9360000E+014\ \ -6.6900000E-001 -4.4580000E+002" - equation: CH3 + OH <=> CH2O + H2 # Reaction 118 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.502e+05, b: 1.441, Ea: -3244.0} - {P: 0.1 atm, A: 8.854e+05, b: 1.327, Ea: -2975.0} - {P: 1.0 atm, A: 1.65e+07, b: 0.973, Ea: -2010.0} - {P: 10.0 atm, A: 5.374e+09, b: 0.287, Ea: 280.0} - {P: 100.0 atm, A: 9.494e+18, b: -2.199, Ea: 9769.0} note: '\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING' - equation: CH3 + OH <=> CH2OH + H # Reaction 119 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.05365e+10, b: 0.965, Ea: 3210.0} - {P: 0.1 atm, A: 1.17455e+10, b: 0.95, Ea: 3250.0} - {P: 1.0 atm, A: 3.0459e+10, b: 0.833, Ea: 3570.0} - {P: 10.0 atm, A: 9.9125e+12, b: 0.134, Ea: 5640.0} - {P: 100.0 atm, A: 2.3335e+14, b: -0.186, Ea: 8600.0} note: '\Author: UB !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: 1.3*A\' - equation: CH3 + OH <=> H + CH3O # Reaction 120 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.186e+09, b: 1.016, Ea: 1.194e+04} - {P: 0.1 atm, A: 1.188e+09, b: 1.016, Ea: 1.194e+04} - {P: 1.0 atm, A: 1.23e+09, b: 1.011, Ea: 1.195e+04} - {P: 10.0 atm, A: 1.798e+09, b: 0.965, Ea: 1.206e+04} - {P: 100.0 atm, A: 5.242e+10, b: 0.551, Ea: 1.307e+04} note: '\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING' - equation: CH3 + OH <=> HCOH + H2 # Reaction 121 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.674e+08, b: 0.787, Ea: -3046.0} - {P: 0.1 atm, A: 3.115e+09, b: 0.63, Ea: -2669.0} - {P: 1.0 atm, A: 1.557e+11, b: 0.156, Ea: -1368.0} - {P: 10.0 atm, A: 1.704e+21, b: -2.641, Ea: 6412.0} - {P: 100.0 atm, A: 7.25e+20, b: -2.402, Ea: 9639.0} note: '\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING' - equation: CH3 + HO2 <=> CH3O + OH # Reaction 122 rate-constant: {A: 1.0e+12, b: 0.269, Ea: -687.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3O2 + O <=> CH3O + O2 # Reaction 123 rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3 =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH3O2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING - equation: CH3O2 + H <=> CH3O + OH # Reaction 124 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING' - equation: CH3O2 + OH <=> CH3OH + O2 # Reaction 125 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING' - equation: CH3O2 + HO2 <=> CH3O2H + O2 # Reaction 126 rate-constant: {A: 2.47e+11, b: 0.0, Ea: -1570.0} note: '\Author: WARNING !\Ref: LIGHTFOOT,P.D. ET AL., ATMOS. ENVIRON. PART A !\Comment: WARNING' - equation: CH3O2 + H2O2 <=> CH3O2H + HO2 # Reaction 127 rate-constant: {A: 2.41e+12, b: 0.0, Ea: 9936.0} note: '\Author: WARNING !\Ref: !REF !\Comment: ADDED 29 / 07 / 2015' - equation: CH3O2 + CH3 <=> CH3O + CH3O # Reaction 128 rate-constant: {A: 5.849e+11, b: 0.353, Ea: -1460.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O2 + CH3O2 => CH2O + CH3OH + O2 # Reaction 129 rate-constant: {A: 3.11e+14, b: -1.61, Ea: -1051.0} note: '\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING' - equation: CH3O2 + CH3O2 => O2 + CH3O + CH3O # Reaction 130 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING' - equation: H2 + CH3O2 <=> H + CH3O2H # Reaction 131 rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.603e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING - equation: CH3O2H (+M) <=> CH3O + OH (+M) # Reaction 132 type: falloff low-P-rate-constant: {A: 3.80285e+42, b: -7.502, Ea: 4.6756097e+04} high-P-rate-constant: {A: 4.04972e+19, b: -1.153, Ea: 4.425049e+04} Troe: {A: 0.8375, T3: 3.6562e+04, T1: 498.8, T2: 9990.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING - equation: CH2O2H <=> CH2O + OH # Reaction 133 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.04 atm, A: 9.6e+10, b: -0.925, Ea: 1567.0} - {P: 1.0 atm, A: 2.4e+12, b: -0.925, Ea: 1567.0} - {P: 10.0 atm, A: 2.5e+13, b: -0.927, Ea: 1579.0} - {P: 100.0 atm, A: 7.0e+14, b: -1.064, Ea: 1744.0} note: '\Author: UB !\Ref: ING W-C SHENG CY BOZZELLI JW FUEL PROC. TECHNOL. 83 !\Comment: WARNING' - equation: CH3O + OH <=> CH2O + H2O # Reaction 134 rate-constant: {A: 361.92, b: 2.4976, Ea: 1889.448} note: '\Author: UB !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING' - equation: CH3OH (+M) <=> CH3 + OH (+M) # Reaction 135 type: falloff low-P-rate-constant: {A: 1.5e+43, b: -6.995, Ea: 9.79922e+04} high-P-rate-constant: {A: 2.084e+18, b: -0.615, Ea: 9.25406e+04} Troe: {A: 0.7656, T3: 59.51, T1: 1910.0, T2: 9374.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3O2 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH4 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH3OH \MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4 /CH3OH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT - equation: CH3OH (+M) <=> CH2(S) + H2O (+M) # Reaction 136 type: falloff low-P-rate-constant: {A: 1.43e+47, b: -8.227, Ea: 9.94171e+04} high-P-rate-constant: {A: 3.121e+18, b: -1.017, Ea: 9.1712e+04} Troe: {A: 0.9922, T3: 4.731e+04, T1: 943.0, T2: 4.711e+04} note: '\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT' - equation: CH3OH (+M) <=> CH2OH + H (+M) # Reaction 137 type: falloff low-P-rate-constant: {A: 3.39e+42, b: -7.244, Ea: 1.052303e+05} high-P-rate-constant: {A: 7.896e-03, b: 5.038, Ea: 8.44674e+04} Troe: {A: 0.6843, T3: 4.1493e+04, T1: 3.7049e+04, T2: 3980.0} note: '\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT' - equation: CH3OH + H <=> CH2OH + H2 # Reaction 138 rate-constant: {A: 1350.0, b: 3.2, Ea: 3488.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: UB !\Ref: J.T.JODKOWSKI, ET AL, J. PHYS. CHEM.A, 103(1999) 3750-3765 \ !COMMENT !\Comment: WARNING - equation: CH3OH + H <=> CH3O + H2 # Reaction 139 rate-constant: {A: 4.1e+04, b: 2.658, Ea: 9221.0} note: '\Author: UB !\Ref: J.I.MOSES ET AL. J. ASTROPHYS. 737(2011) 15 !\Comment: WARNING' - equation: CH3OH + O <=> CH3O + OH # Reaction 140 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 2285.0} note: '\Author: UB !\Ref: H.F.LEFEVRE ET AL. INT. J. CHEM. KINET. 4(1972) 103 !\Comment: WARNING' - equation: CH3OH + O <=> CH2OH + OH # Reaction 141 rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3080.0} note: '\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH3OH + OH <=> CH3O + H2O # Reaction 142 rate-constant: {A: 150.0, b: 3.03, Ea: -763.0} note: '\Author: UB !\Ref: XU ET AL. PROC 31 2007 159-166 !\Comment: WARNING' - equation: CH3OH + OH <=> CH2OH + H2O # Reaction 143 rate-constant: {A: 3.08e+04, b: 2.65, Ea: -806.7} note: '\Author: UB !\Ref: XU ET AL. PROC 31 2007 159-166 !\Comment: WARNING' - equation: CH3O + HO2 <=> CH3OH + O2 # Reaction 144 rate-constant: {A: 1.4e+11, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: MOUSAVIPOUR, S. H.; HOMAYOON, Z. J PHYS CHEM A 2011, 115, 3291-3300 !\Comment: WARNING' - equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 145 rate-constant: {A: 3.58e+05, b: 2.27, Ea: 4.27645e+04} note: '\Author: UB !\Ref: S. J. KLIPPENSTEIN, L. B. HARDING, M. J. DAVIS, A. S. TOMLIN, R. T. SKODJE, PCI, 33(2011) 351-357 !\Comment: ULTAN ADDED 21 / 08 / 15' - equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 146 rate-constant: {A: 1.22e+12, b: 0.0, Ea: 2.00707e+04} note: '\Author: UB !\Ref: M. ALTARAWNEH, A. H. AL-MUHTASEB, B. Z. DLUGOGORSKI, E. M. KENNEDY, J. C. MACKIE, J. COMP. CHEM. 32(2011) 1725-1733 !\Comment: ULTAN ADDED 21 / 08 / 15' - equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 147 rate-constant: {A: 3.26e+13, b: 0.0, Ea: 1.87822e+04} note: '\Author: UB !\Ref: M. ALTARAWNEH, A. H. AL-MUHTASEB, B. Z. DLUGOGORSKI, E. M. KENNEDY, J. C. MACKIE, J. COMP. CHEM. 32(2011) 1725-1733 !\Comment: EA INCREASED BY 500 CAL /MOL' - equation: CH3OH + CH3 <=> CH2OH + CH4 # Reaction 148 rate-constant: {A: 0.213, b: 3.953, Ea: 7055.1} note: '\Author: UB !\Ref: I. M. ALECU, D. G. TRUHLAR, J. PHYS. CHEM. A, 115(2011) 14599-14611 !\Comment: ULTAN ADDED 21 / 08 / 15' - equation: CH3OH + CH3 <=> CH3O + CH4 # Reaction 149 rate-constant: {A: 3220.0, b: 2.425, Ea: 8579.5} note: '\Author: UB !\Ref: I. M. ALECU, D. G. TRUHLAR, J. PHYS. CHEM. A, 115(2011) 14599-14611 !\Comment: ULTAN ADDED 21 / 08 / 15' - equation: CH3OH + HCO <=> CH2OH + CH2O # Reaction 150 rate-constant: {A: 9630.0, b: 2.9, Ea: 1.311e+04} note: '\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH3OH + CH3O <=> CH2OH + CH3OH # Reaction 151 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4074.0} note: '\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH3OH + CH3O2 <=> CH2OH + CH3O2H # Reaction 152 rate-constant: {A: 1.81e+12, b: 0.0, Ea: 1.371e+04} note: '\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 153 duplicate: true rate-constant: {A: 7.2e+13, b: 0.0, Ea: 3736.0} note: |- =========================================================================================================== \SUBSPECIES: CH2OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ - equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 154 duplicate: true rate-constant: {A: 2.9e+16, b: -1.5, Ea: 0.0} - equation: CH2OH + H <=> CH2O + H2 # Reaction 155 rate-constant: {A: 4.0e+06, b: 1.86, Ea: 147.0} note: '\Author: SP !\Ref: XU K XU ZF LIN MC MOL PHYS 105 !\Comment: WARNING' - equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 156 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: NORTON, T.S ET AL., IJCK.(1991). !\Comment: WARNING' - equation: CH2OH + CH3O <=> CH2O + CH3OH # Reaction 157 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: NORTON, T.S ET AL., IJCK.(1991). !\Comment: WARNING' - equation: CH2OH + OH <=> H2O + CH2O # Reaction 158 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH2OH + O <=> OH + CH2O # Reaction 159 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH2OH + CH2OH <=> CH2O + CH3OH # Reaction 160 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: CH2OH + HO2 <=> HOCH2O + OH # Reaction 161 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: CH3O + O2 <=> CH2O + HO2 # Reaction 162 rate-constant: {A: 2.17e+10, b: 0.0, Ea: 1748.7} note: |- =========================================================================================================== \ENDSUBSPECIES: CH2OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH3O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: UB !\Ref: BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 34(2005) 757 !\Comment: WARNING - equation: CH3O + H <=> CH2O + H2 # Reaction 163 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: HOYERMANN ET AL., 18TH SYMPOSIUM !\Comment: WARNING' - equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 164 rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: CH3O + CH3 <=> CH2O + CH4 # Reaction 165 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + CH3O <=> CH3OH + CH2O # Reaction 166 rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: HCOH + O2 => CO2 + H + OH # Reaction 167 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3O =========================================================================================================== =========================================================================================================== \SUBSPECIES: HCOH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING - equation: HCOH + O2 <=> CO2 + H2O # Reaction 168 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: HCOH + O => CO2 + H + H # Reaction 169 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: HCOH + O => CO + OH + H # Reaction 170 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: HCOH + H <=> CH2O + H # Reaction 171 rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: HCOH + OH <=> HCO + H2O # Reaction 172 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: HCO + H (+M) <=> CH2O (+M) # Reaction 173 type: falloff low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} note: |- =========================================================================================================== \ENDSUBSPECIES: HCOH =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH3OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH2O \MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION / CROSS-REACTIONS(KPS, 28 / 06 / 2015) \MECHCOMMENTS: THE REACTION SEQUENCE H+CO2<=>OCHO=>PRODUCTS MEANS THAT THE THE CO / CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE".(KPS, 28 / 06 / 2015) ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: CO + H2 (+M) <=> CH2O (+M) # Reaction 174 type: falloff low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.4348e+04} high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: CH2O + O2 <=> HCO + HO2 # Reaction 175 rate-constant: {A: 8.07e+15, b: 0.0, Ea: 5.342e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005) !\Comment: WARNING - equation: CH2O + O <=> HCO + OH # Reaction 176 rate-constant: {A: 6.26e+09, b: 1.15, Ea: 2260.0} note: '\Author: WARNING !\Ref: CURRAN FIT TO NIST DATABASE !\Comment: WARNING' - equation: CH2O + H <=> HCO + H2 # Reaction 177 rate-constant: {A: 1.0691154e+05, b: 2.73093, Ea: 1887.14} note: '\Author: UB !\Ref: S.WANG ET AL. J.PHYS.CHEM.A, 118(2014) 10201-10209 !\Comment: RE-FIT TO INCLUDE BRANCHING RATIO TO PROMPT PATHWAY' - equation: CH2O + OH <=> HCO + H2O # Reaction 178 rate-constant: {A: 2.185e+09, b: 1.1782, Ea: -576.02} note: '\Author: UB !\Ref: V. VASUDEVAN ET AL. IJCK. 37 !\Comment: RE-FIT TO REMOVE NEGATIVE A-FACTOR BUT RETAIN BRANCHING RATIO TO PROMPT PATHWAY' - equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 179 rate-constant: {A: 7.1e-03, b: 4.517, Ea: 6580.0} note: '\Author: UB/HJC !\Ref: ROBERTSON, S. H.; SEAKINS, P. W.; PILLING, M. J. CHEMICAL KINETICS, IN PILLING, M. J., ED.; ELSEVIER !\Comment: WARNING' - equation: CH2O + CH3 <=> HCO + CH4 # Reaction 180 rate-constant: {A: 0.0293, b: 4.3, Ea: 2831.0} note: '\Author: UB !\Ref: NIST FIT TO AVAILABLE EXP. 26-02-2018 !\Comment: WARNING' - equation: CH2O + O2CHO <=> HCO + HO2CHO # Reaction 181 rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3O2+CH2O TSANG / HAMPSON 1986 !\Comment: WARNING' - equation: CH2O + OCHO <=> HCO + HOCHO # Reaction 182 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: CH2O + CH3O <=> HCO + CH3OH # Reaction 183 rate-constant: {A: 6.62e+11, b: 0.0, Ea: 2294.0} note: '\Author: WARNING !\Ref: FITTSCHEN, C., J. CHIM. PHYS. 95 !\Comment: WARNING' - equation: CH2O + CH3O2 <=> HCO + CH3O2H # Reaction 184 rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166e+04} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: CH2O + OH => H + CO + H2O # Reaction 185 rate-constant: {A: 2.565e+11, b: 0.69304, Ea: 9368.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: PROMPT_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, C.FRANKLIN-GOLDSMITH, Y.GEORGIEVSKII, J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.LETT. 7(2016) 85-89 !\Comment: WARNING - equation: CH2O + H => H + CO + H2 # Reaction 186 rate-constant: {A: 1.94e+07, b: 2.192, Ea: 1.174029e+04} note: '\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, C.FRANKLIN-GOLDSMITH, Y.GEORGIEVSKII, J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.LETT. 7(2016) 85-89 !\Comment: WARNING' - equation: HCO + M <=> H + CO + M # Reaction 187 type: three-body rate-constant: {A: 4.75e+11, b: 0.66, Ea: 1.487e+04} efficiencies: {CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: UB !\Ref: LI ET AL. IJCK 2007 !\Comment: REMOVED X1.2 - equation: HCO + O2 <=> CO + HO2 # Reaction 188 rate-constant: {A: 1.2e+10, b: 0.807, Ea: -727.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH_RH ___________________________________________________________________________________________________________ \Author: SP !\Ref: HSU ET AL. !\Comment: WARNING - equation: HCO + O <=> CO + OH # Reaction 189 rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: HCO + H <=> CO + H2 # Reaction 190 rate-constant: {A: 9.13e+12, b: 0.41, Ea: -215.5715} note: '\Author: UB !\Ref: L.B.HARDING, A.F.WAGNER, PROC. COMBUST. INST. 21(1986) 721-728 !\Comment: WARNING' - equation: HCO + OH <=> CO + H2O # Reaction 191 rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: HCO + CH3 <=> CO + CH4 # Reaction 192 rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MULENKO, S.A. REV. ROUM. PHYS. 32, 173(1987) !\Comment: WARNING' - equation: HCO + HCO <=> CO + CH2O # Reaction 193 rate-constant: {A: 2.7e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: G.FRIEDRICHS, J.T.HERBON, D.F.DAVIDSON, R.K.HANSON, PHYS. CHEM. CHEM. PHYS. 4(2002) 5778-5788 \COMMENT !\Comment: WARNING' - equation: HCO + O <=> CO2 + H # Reaction 194 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: HCO + HO2 => CO2 + H + OH # Reaction 195 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: HCO + HCO => H2 + CO + CO # Reaction 196 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: CH2OH (+M) <=> CH2O + H (+M) # Reaction 197 type: falloff low-P-rate-constant: {A: 3.5e+21, b: -1.99, Ea: 2.4e+04} high-P-rate-constant: {A: 7.37e+10, b: 0.811, Ea: 3.9585e+04} Troe: {A: 0.844, T3: 900.0, T1: 1.0, T2: 3315.0} efficiencies: {HE: 0.67, AR: 0.85, O2: 1.0, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, CH2O: 2.5, CH3OH: 3.0, C2H6: 3.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: SP !\Ref: E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696 !\Comment: WARNING - equation: CH3O (+M) <=> CH2O + H (+M) # Reaction 198 type: falloff low-P-rate-constant: {A: 6.022e+16, b: -0.547, Ea: 1.80239e+04} high-P-rate-constant: {A: 1.13e+10, b: 1.21, Ea: 2.40849e+04} Troe: {A: 0.341, T3: 28.0, T1: 1000.0, T2: 2339.0} efficiencies: {HE: 0.67, AR: 0.85, O2: 1.0, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, CH3OH: 3.0, C2H6: 3.0, H2O: 6.0} note: '\Author: UB !\Ref: E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696 !\Comment: WARNING' - equation: CH2O + OH <=> HOCH2O # Reaction 199 rate-constant: {A: 6.32e+06, b: 1.63, Ea: 4284.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM XU /ZHU2006 - equation: HOCH2O <=> HOCHO + H # Reaction 200 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.042e+12, b: -1.61, Ea: 7280.0} - {P: 0.004 atm, A: 8.065e+13, b: -1.9, Ea: 8110.0} - {P: 0.018 atm, A: 3.55e+15, b: -2.2, Ea: 8990.0} - {P: 0.075 atm, A: 1.56e+17, b: -2.5, Ea: 9910.0} - {P: 0.316 atm, A: 5.389e+18, b: -2.77, Ea: 1.085e+04} - {P: 1.334 atm, A: 8.624e+19, b: -2.93, Ea: 1.173e+04} - {P: 5.623 atm, A: 2.405e+20, b: -2.87, Ea: 1.243e+04} - {P: 23.714 atm, A: 3.214e+19, b: -2.42, Ea: 1.274e+04} - {P: 100.0 atm, A: 1.032e+17, b: -1.48, Ea: 1.248e+04} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH2O + HO2 <=> OCH2O2H # Reaction 201 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.19e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: OCH2O2H <=> HOCH2O2 # Reaction 202 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 8600.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: HOCH2O2 + HO2 <=> HOCH2O2H + O2 # Reaction 203 rate-constant: {A: 3.5e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: HOCH2O + OH <=> HOCH2O2H # Reaction 204 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: HCO + O2 <=> O2CHO # Reaction 205 rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: HOCHO (+M) <=> CO + H2O (+M) # Reaction 206 type: falloff low-P-rate-constant: {A: 4.1e+15, b: 0.0, Ea: 5.298e+04} high-P-rate-constant: {A: 7.5e+14, b: 0.0, Ea: 6.871e+04} note: |- =========================================================================================================== \SUBSPECIES: HOCHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797 !\Comment: WARNING - equation: HOCHO (+M) <=> CO2 + H2 (+M) # Reaction 207 type: falloff low-P-rate-constant: {A: 1.7e+15, b: 0.0, Ea: 5.111e+04} high-P-rate-constant: {A: 4.5e+13, b: 0.0, Ea: 6.824e+04} note: '\Author: SP !\Ref: J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797 !\Comment: WARNING' - equation: HOCO + HO2 <=> HOCHO + O2 # Reaction 208 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: UB !\Ref: H.G. YU, ET AL. J. CHEM. PHYS. 129(2008) 214307 !\Comment: WARNING - equation: HOCHO + O2 <=> OCHO + HO2 # Reaction 209 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 6.3e+04} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: HOCHO + H <=> HOCO + H2 # Reaction 210 rate-constant: {A: 230.0, b: 3.272, Ea: 4858.0} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: HOCHO + H <=> OCHO + H2 # Reaction 211 rate-constant: {A: 4.2e+05, b: 2.255, Ea: 1.4091e+04} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: HOCHO + O <=> HOCO + OH # Reaction 212 rate-constant: {A: 51.0, b: 3.422, Ea: 4216.0} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: HOCHO + O <=> OCHO + OH # Reaction 213 rate-constant: {A: 1.7e+05, b: 2.103, Ea: 9880.0} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: HOCHO + OH <=> HOCO + H2O # Reaction 214 rate-constant: {A: 7.8e-06, b: 5.57, Ea: -2365.0} note: '\Author: UB !\Ref: J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820 !\Comment: WARNING' - equation: HOCHO + OH <=> OCHO + H2O # Reaction 215 rate-constant: {A: 4.9e-05, b: 4.91, Ea: -5067.0} note: '\Author: UB !\Ref: J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820 !\Comment: WARNING' - equation: HOCHO + CH3 => CH4 + CO + OH # Reaction 216 rate-constant: {A: 3.9e-07, b: 5.8, Ea: 2200.0} note: '\Author: WARNING !\Ref: MARINOV ESTIMATE !\Comment: WARNING' - equation: HOCHO + HO2 <=> HOCO + H2O2 # Reaction 217 rate-constant: {A: 0.47, b: 3.975, Ea: 1.6787e+04} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: HOCHO + HO2 <=> OCHO + H2O2 # Reaction 218 rate-constant: {A: 39.0, b: 3.08, Ea: 2.5206e+04} note: '\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING' - equation: OCHO + O2 <=> CO2 + HO2 # Reaction 219 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING - equation: CH3 + CH3 (+M) <=> C2H6 (+M) # Reaction 220 type: falloff low-P-rate-constant: {A: 8.054e+31, b: -3.75, Ea: 981.6} high-P-rate-constant: {A: 2.277e+15, b: -0.69, Ea: 174.9} Troe: {A: 0.0, T3: 570.0, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {CO: 2.0, CO2: 3.0, H2O: 5.0} note: |- =========================================================================================================== \ENDSUBSPECIES: HOCHO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH2O ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C1 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H6 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WANG ET AL., JPC A 107 !\Comment: WARNING - equation: C2H5 + H (+M) <=> C2H6 (+M) # Reaction 221 type: falloff low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1580.0} Troe: {A: 0.842, T3: 125.0, T1: 2219.0, T2: 6882.0} efficiencies: {HE: 0.7, AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: WANG ET AL., JPC A 107 !\Comment: WARNING' - equation: CH3 + CH3 <=> H + C2H5 # Reaction 222 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.74e+12, b: 0.105, Ea: 1.06643e+04} - {P: 0.1 atm, A: 2.57e+13, b: -0.096, Ea: 1.14061e+04} - {P: 1.0 atm, A: 3.1e+14, b: -0.362, Ea: 1.33725e+04} - {P: 10.0 atm, A: 2.15e+10, b: 0.885, Ea: 1.35325e+04} - {P: 100.0 atm, A: 103.2, b: 3.23, Ea: 1.12361e+04} note: '\Author: WARNING !\Ref: STEWART ET AL C&F 1989 !\Comment: WARNING' - equation: C2H6 + O2 <=> C2H5 + HO2 # Reaction 223 rate-constant: {A: 6.03e+13, b: 0.0, Ea: 5.187e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING - equation: C2H6 + O <=> C2H5 + OH # Reaction 224 rate-constant: {A: 3.55e+06, b: 2.4, Ea: 5830.0} note: '\Author: WARNING !\Ref: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247(1993) !\Comment: WARNING' - equation: C2H6 + H <=> C2H5 + H2 # Reaction 225 duplicate: true rate-constant: {A: 7350.0, b: 3.1, Ea: 5340.0} note: '\Author: UB !\Ref: R.SIVARAMAKRISHNAN, J.V.MICHAEL, B.RUSCIC, INT. J. CHEM. KINET. 44(2012) 194-205 !\Comment: WARNING' - equation: C2H6 + H <=> C2H5 + H2 # Reaction 226 duplicate: true rate-constant: {A: 3.26e+14, b: 0.0, Ea: 1.37e+04} note: '\Author: UB !\Ref: R.SIVARAMAKRISHNAN, J.V.MICHAEL, B.RUSCIC, INT. J. CHEM. KINET. 44(2012) 194-205 !\Comment: WARNING' - equation: C2H6 + OH <=> C2H5 + H2O # Reaction 227 rate-constant: {A: 1.6139e+06, b: 2.224, Ea: 741.23} note: '\Author: UB !\Ref: L.N. KRASNOPEROV, J.V.MICAHEL, J.PHYS.CHEM.A, 108(2004) 5643-5648 !\Comment: WARNING' - equation: C2H6 + HO2 <=> C2H5 + H2O2 # Reaction 228 rate-constant: {A: 27.7, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + O2CHO <=> C2H5 + HO2CHO # Reaction 229 rate-constant: {A: 4230.0, b: 2.96, Ea: 1.05e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 ! !\Comment: WARNING' - equation: HO2CHO (+M) <=> OCHO + OH (+M) # Reaction 230 type: falloff low-P-rate-constant: {A: 3.80285e+42, b: -7.502, Ea: 4.6756097e+04} high-P-rate-constant: {A: 4.04972e+19, b: -1.153, Ea: 4.425049e+04} Troe: {A: 0.8375, T3: 3.6562e+04, T1: 498.8, T2: 9990.0} note: '\Author: ANALOGY TO CH3CO2H<=>CH3O+OH(BASED ON BDE) !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + CH <=> C2H5 + CH2 # Reaction 231 rate-constant: {A: 1.1e+14, b: 0.0, Ea: -260.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: C2H6 + CH2(S) <=> C2H5 + CH3 # Reaction 232 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS / CI, AUTUMN 1988 !\Comment: WARNING' - equation: C2H6 + CH3 <=> C2H5 + CH4 # Reaction 233 rate-constant: {A: 34.5, b: 3.44, Ea: 1.0391e+04} note: '\Author: UB !\Ref: S.L.PEUKERT, N.J.LABBE, R.SIVARAMAKRISHNAN, J.V.MICHAEL, J.PHYS.CHEM.A, 117(2013) 10228-10238 !\Comment: WARNING' - equation: C2H6 + CH3O <=> C2H5 + CH3OH # Reaction 234 rate-constant: {A: 2.41e+11, b: 0.0, Ea: 7090.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: C2H6 + CH3O2 <=> C2H5 + CH3O2H # Reaction 235 rate-constant: {A: 40.4, b: 3.55, Ea: 1.69e+04} note: '\Author: WARNING !\Ref: CARSTENSEN AND DEAN PROC COMBUST INST 30(2007) 995?003 !\Comment: WARNING' - equation: C2H6 + C2H5O2 <=> C2H5 + C2H5O2H # Reaction 236 rate-constant: {A: 58.8, b: 3.49, Ea: 1.71e+04} note: '\Author: WARNING !\Ref: CARSTENSEN AND DEAN PROC COMBUST INST 30(2007) 995?003 !\Comment: WARNING' - equation: C2H4 + H (+M) <=> C2H5 (+M) # Reaction 237 type: falloff low-P-rate-constant: {A: 1.419e+39, b: -6.642, Ea: 5769.0} high-P-rate-constant: {A: 9.569e+08, b: 1.463, Ea: 1355.0} Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} efficiencies: {AR: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0, HE: 0.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\Comment: WARNING - equation: C2H5 + H <=> C2H4 + H2 # Reaction 238 rate-constant: {A: 1.81e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: UB !\Ref: Y.ZHANG, Q.S.LI, S.W.ZHANG, J.MOL.STRUCT.(THEOCHEM) 682(2004) 163-170 !\Comment: WARNING - equation: C2H4 + C2H4 <=> C2H5 + C2H3 # Reaction 239 rate-constant: {A: 4.82e+14, b: 0.0, Ea: 7.153e+04} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: C2H5 + CH3 <=> CH4 + C2H4 # Reaction 240 rate-constant: {A: 1.18e+04, b: 2.45, Ea: -2921.0} note: '\Author: WARNING !\Ref: ZHU, R.S. ET AL.,J. CHEM. PHYS. 120 !\Comment: WARNING' - equation: C2H5 + O <=> C2H5O # Reaction 241 rate-constant: {A: 3.17e+13, b: 0.03, Ea: -394.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993 !\Comment: WARNING - equation: C2H5 + O <=> C2H4 + OH # Reaction 242 rate-constant: {A: 3.17e+12, b: 0.03, Ea: -394.0} note: '\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993 !\Comment: WARNING' - equation: C2H5 + OH <=> C2H4 + H2O # Reaction 243 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.2926e+19, b: -1.96, Ea: 272.7} - {P: 0.01 atm, A: 1.2184e+19, b: -1.9533, Ea: 238.8} - {P: 0.1 atm, A: 4.1052e+19, b: -2.1007, Ea: 625.4} - {P: 1.0 atm, A: 7.9406e+22, b: -2.9892, Ea: 3862.6} - {P: 10.0 atm, A: 2.7926e+24, b: -3.3287, Ea: 7748.8} - {P: 100.0 atm, A: 4.6961e+18, b: -1.5805, Ea: 7999.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455 !\Comment: WARNING - equation: C2H5 + OH <=> CH3 + CH2OH # Reaction 244 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.2017e+17, b: -1.2994, Ea: 2504.6} - {P: 0.01 atm, A: 1.0981e+18, b: -1.3206, Ea: 2569.4} - {P: 0.1 atm, A: 5.7367e+18, b: -1.5182, Ea: 3184.8} - {P: 1.0 atm, A: 6.5278e+21, b: -2.3515, Ea: 6022.7} - {P: 10.0 atm, A: 1.8799e+25, b: -3.2495, Ea: 1.05762e+04} - {P: 100.0 atm, A: 6.5044e+22, b: -2.4427, Ea: 1.26466e+04} note: '\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455 !\Comment: WARNING' - equation: C2H5 + HO2 <=> C2H5O + OH # Reaction 245 rate-constant: {A: 1.0e+12, b: 0.269, Ea: -688.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H5 + HO2 <=> C2H4 + H2O2 # Reaction 246 rate-constant: {A: 6.2e+12, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: W.LUDWIG, B.BRANDT, G.FRIEDRICHS, F.TEMPS, J.PHYS.CHEM.A, 110(2006) 3330-3337, 80 !\Comment: WARNING' - equation: C2H5 + CH3O2 <=> C2H5O + CH3O # Reaction 247 rate-constant: {A: 8.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONCH3O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\Comment: WARNING - equation: C2H5 + O2 <=> C2H5O2 # Reaction 248 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 1.28e+42, b: -11.12, Ea: 5137.0} - {P: 0.0003 atm, A: 1.95e+43, b: -11.3, Ea: 5485.0} - {P: 0.001 atm, A: 1.22e+44, b: -11.36, Ea: 5850.0} - {P: 0.003 atm, A: 3.23e+44, b: -11.32, Ea: 6198.0} - {P: 0.01 atm, A: 1.31e+45, b: -11.33, Ea: 6761.0} - {P: 0.03 atm, A: 1.2e+45, b: -11.15, Ea: 7163.0} - {P: 0.1 atm, A: 4.34e+44, b: -10.83, Ea: 7564.0} - {P: 0.3 atm, A: 4.87e+43, b: -10.37, Ea: 7810.0} - {P: 1.0 atm, A: 3.98e+42, b: -9.86, Ea: 8124.0} - {P: 3.0 atm, A: 1.24e+40, b: -8.95, Ea: 7857.0} - {P: 10.0 atm, A: 2.16e+37, b: -7.95, Ea: 7525.0} - {P: 30.0 atm, A: 1.59e+34, b: -6.88, Ea: 6913.0} - {P: 100.0 atm, A: 1.59e+30, b: -5.56, Ea: 5909.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING - equation: C2H5 + O2 <=> C2H4O2H # Reaction 249 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 3.23e+21, b: -5.53, Ea: -83.5} - {P: 0.0003 atm, A: 4.6e+23, b: -6.12, Ea: 586.3} - {P: 0.001 atm, A: 2.86e+25, b: -6.6, Ea: 1279.0} - {P: 0.003 atm, A: 2.9e+24, b: -6.19, Ea: 1229.0} - {P: 0.01 atm, A: 5.88e+25, b: -6.49, Ea: 2026.0} - {P: 0.03 atm, A: 2.9e+25, b: -6.26, Ea: 2449.0} - {P: 0.1 atm, A: 4.63e+26, b: -6.47, Ea: 3598.0} - {P: 0.3 atm, A: 4.74e+26, b: -6.29, Ea: 4518.0} - {P: 1.0 atm, A: 3.59e+26, b: -6.03, Ea: 5715.0} - {P: 3.0 atm, A: 6.32e+25, b: -5.58, Ea: 6793.0} - {P: 10.0 atm, A: 6.63e+23, b: -4.74, Ea: 7756.0} - {P: 30.0 atm, A: 7.71e+20, b: -3.63, Ea: 8319.0} - {P: 100.0 atm, A: 1.9e+15, b: -1.72, Ea: 8034.0} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 250 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 9.1, b: 2.87, Ea: -5099.0} - {P: 0.0003 atm, A: 11.8, b: 2.84, Ea: -5029.0} - {P: 0.001 atm, A: 28.2, b: 2.73, Ea: -4780.0} - {P: 0.003 atm, A: 110.0, b: 2.56, Ea: -4380.0} - {P: 0.01 atm, A: 957.0, b: 2.3, Ea: -3735.0} - {P: 0.03 atm, A: 1.32e+04, b: 1.98, Ea: -2933.0} - {P: 0.1 atm, A: 4.9e+05, b: 1.54, Ea: -1790.0} - {P: 0.3 atm, A: 2.41e+07, b: 1.07, Ea: -497.7} - {P: 1.0 atm, A: 2.47e+09, b: 0.51, Ea: 1157.0} - {P: 3.0 atm, A: 1.36e+11, b: 0.04, Ea: 2789.0} - {P: 10.0 atm, A: 3.13e+12, b: -0.31, Ea: 4501.0} - {P: 30.0 atm, A: 5.29e+12, b: -0.33, Ea: 5728.0} - {P: 100.0 atm, A: 1.89e+11, b: 0.14, Ea: 6373.0} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H5 + O2 <=> C2H4O1-2 + OH # Reaction 251 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 1.37e-05, b: 4.2, Ea: -5618.0} - {P: 0.0003 atm, A: 1.85e-05, b: 4.16, Ea: -5537.0} - {P: 0.001 atm, A: 4.96e-05, b: 4.04, Ea: -5260.0} - {P: 0.003 atm, A: 2.27e-04, b: 3.85, Ea: -4825.0} - {P: 0.01 atm, A: 2.59e-03, b: 3.55, Ea: -4121.0} - {P: 0.03 atm, A: 0.0518, b: 3.18, Ea: -3238.0} - {P: 0.1 atm, A: 4.06, b: 2.65, Ea: -1928.0} - {P: 0.3 atm, A: 608.0, b: 2.04, Ea: -370.9} - {P: 1.0 atm, A: 4.86e+05, b: 1.22, Ea: 1802.0} - {P: 3.0 atm, A: 4.99e+08, b: 0.39, Ea: 4218.0} - {P: 10.0 atm, A: 8.78e+11, b: -0.49, Ea: 7190.0} - {P: 30.0 atm, A: 1.69e+14, b: -1.09, Ea: 9936.0} - {P: 100.0 atm, A: 9.68e+14, b: -1.22, Ea: 1.25e+04} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H5O2 <=> C2H4O2H # Reaction 252 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 3.15e+31, b: -8.25, Ea: 2.936e+04} - {P: 0.0003 atm, A: 3.5e+30, b: -7.88, Ea: 2.933e+04} - {P: 0.001 atm, A: 1.52e+29, b: -7.37, Ea: 2.921e+04} - {P: 0.003 atm, A: 3.47e+27, b: -6.77, Ea: 2.9e+04} - {P: 0.01 atm, A: 3.57e+25, b: -6.04, Ea: 2.878e+04} - {P: 0.03 atm, A: 1.6e+24, b: -5.51, Ea: 2.88e+04} - {P: 0.1 atm, A: 1.44e+21, b: -4.4, Ea: 2.841e+04} - {P: 0.3 atm, A: 2.85e+19, b: -3.73, Ea: 2.849e+04} - {P: 1.0 atm, A: 1.27e+17, b: -2.81, Ea: 2.85e+04} - {P: 3.0 atm, A: 5.27e+14, b: -1.9, Ea: 2.847e+04} - {P: 10.0 atm, A: 4.67e+13, b: -1.4, Ea: 2.897e+04} - {P: 30.0 atm, A: 4.21e+12, b: -0.92, Ea: 2.938e+04} - {P: 100.0 atm, A: 1.87e+08, b: 0.57, Ea: 2.859e+04} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H5O2 <=> C2H4 + HO2 # Reaction 253 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 1.91e+46, b: -11.85, Ea: 3.644e+04} - {P: 0.0003 atm, A: 4.21e+46, b: -11.88, Ea: 3.682e+04} - {P: 0.001 atm, A: 3.63e+46, b: -11.77, Ea: 3.71e+04} - {P: 0.003 atm, A: 1.7e+46, b: -11.58, Ea: 3.733e+04} - {P: 0.01 atm, A: 4.36e+45, b: -11.28, Ea: 3.757e+04} - {P: 0.03 atm, A: 8.12e+44, b: -10.94, Ea: 3.778e+04} - {P: 0.1 atm, A: 4.61e+43, b: -10.43, Ea: 3.791e+04} - {P: 0.3 atm, A: 8.69e+41, b: -9.77, Ea: 3.786e+04} - {P: 1.0 atm, A: 8.65e+39, b: -9.01, Ea: 3.778e+04} - {P: 3.0 atm, A: 7.24e+36, b: -7.95, Ea: 3.724e+04} - {P: 10.0 atm, A: 4.3e+33, b: -6.84, Ea: 3.666e+04} - {P: 30.0 atm, A: 1.92e+30, b: -5.71, Ea: 3.591e+04} - {P: 100.0 atm, A: 2.37e+26, b: -4.37, Ea: 3.484e+04} note: '\Author: SERJIO !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H5O2 <=> C2H4O1-2 + OH # Reaction 254 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 2.0e+49, b: -13.32, Ea: 3.882e+04} - {P: 0.0003 atm, A: 1.66e+50, b: -13.52, Ea: 3.951e+04} - {P: 0.001 atm, A: 6.61e+50, b: -13.62, Ea: 4.018e+04} - {P: 0.003 atm, A: 3.89e+48, b: -12.85, Ea: 3.983e+04} - {P: 0.01 atm, A: 7.63e+48, b: -12.82, Ea: 4.062e+04} - {P: 0.03 atm, A: 9.69e+46, b: -12.11, Ea: 4.064e+04} - {P: 0.1 atm, A: 9.94e+46, b: -11.94, Ea: 4.167e+04} - {P: 0.3 atm, A: 1.25e+45, b: -11.2, Ea: 4.202e+04} - {P: 1.0 atm, A: 1.48e+44, b: -10.71, Ea: 4.304e+04} - {P: 3.0 atm, A: 1.03e+42, b: -9.86, Ea: 4.364e+04} - {P: 10.0 atm, A: 2.46e+39, b: -8.87, Ea: 4.429e+04} - {P: 30.0 atm, A: 1.85e+36, b: -7.75, Ea: 4.466e+04} - {P: 100.0 atm, A: 2.45e+31, b: -6.1, Ea: 4.456e+04} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H4O2H <=> C2H4O1-2 + OH # Reaction 255 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 2.2e+24, b: -5.76, Ea: 1.241e+04} - {P: 0.0003 atm, A: 7.31e+26, b: -6.39, Ea: 1.334e+04} - {P: 0.001 atm, A: 1.26e+29, b: -6.91, Ea: 1.424e+04} - {P: 0.003 atm, A: 1.68e+28, b: -6.45, Ea: 1.423e+04} - {P: 0.01 atm, A: 2.19e+30, b: -6.94, Ea: 1.522e+04} - {P: 0.03 atm, A: 1.4e+30, b: -6.7, Ea: 1.554e+04} - {P: 0.1 atm, A: 9.95e+31, b: -7.1, Ea: 1.661e+04} - {P: 0.3 atm, A: 6.33e+31, b: -6.87, Ea: 1.708e+04} - {P: 1.0 atm, A: 2.01e+31, b: -6.53, Ea: 1.755e+04} - {P: 3.0 atm, A: 1.19e+30, b: -6.0, Ea: 1.775e+04} - {P: 10.0 atm, A: 4.0e+27, b: -5.08, Ea: 1.755e+04} - {P: 30.0 atm, A: 7.84e+24, b: -4.12, Ea: 1.713e+04} - {P: 100.0 atm, A: 3.18e+21, b: -2.97, Ea: 1.64e+04} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H4 + HO2 <=> C2H4O2H # Reaction 256 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 3.14e+20, b: -5.24, Ea: 1.103e+04} - {P: 0.0003 atm, A: 2.7e+20, b: -5.14, Ea: 1.143e+04} - {P: 0.001 atm, A: 2.57e+21, b: -5.24, Ea: 1.219e+04} - {P: 0.003 atm, A: 1.17e+23, b: -5.53, Ea: 1.299e+04} - {P: 0.01 atm, A: 6.65e+25, b: -6.13, Ea: 1.414e+04} - {P: 0.03 atm, A: 2.22e+27, b: -6.37, Ea: 1.498e+04} - {P: 0.1 atm, A: 8.69e+28, b: -6.6, Ea: 1.601e+04} - {P: 0.3 atm, A: 3.44e+29, b: -6.55, Ea: 1.68e+04} - {P: 1.0 atm, A: 2.67e+29, b: -6.27, Ea: 1.753e+04} - {P: 3.0 atm, A: 2.15e+28, b: -5.71, Ea: 1.794e+04} - {P: 10.0 atm, A: 1.49e+26, b: -4.82, Ea: 1.807e+04} - {P: 30.0 atm, A: 2.14e+23, b: -3.77, Ea: 1.782e+04} - {P: 100.0 atm, A: 4.4e+18, b: -2.17, Ea: 1.684e+04} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H4 + HO2 <=> C2H4O1-2 + OH # Reaction 257 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 1.03e+04, b: 2.42, Ea: 1.205e+04} - {P: 0.0003 atm, A: 1.07e+04, b: 2.41, Ea: 1.206e+04} - {P: 0.001 atm, A: 1.09e+04, b: 2.41, Ea: 1.207e+04} - {P: 0.003 atm, A: 1.15e+04, b: 2.41, Ea: 1.208e+04} - {P: 0.01 atm, A: 1.34e+04, b: 2.39, Ea: 1.212e+04} - {P: 0.03 atm, A: 2.01e+04, b: 2.34, Ea: 1.223e+04} - {P: 0.1 atm, A: 5.97e+04, b: 2.2, Ea: 1.253e+04} - {P: 0.3 atm, A: 4.15e+05, b: 1.96, Ea: 1.309e+04} - {P: 1.0 atm, A: 1.32e+07, b: 1.54, Ea: 1.412e+04} - {P: 3.0 atm, A: 9.33e+08, b: 1.02, Ea: 1.547e+04} - {P: 10.0 atm, A: 1.08e+11, b: 0.45, Ea: 1.722e+04} - {P: 30.0 atm, A: 2.12e+12, b: 0.11, Ea: 1.875e+04} - {P: 100.0 atm, A: 2.22e+12, b: 0.16, Ea: 1.998e+04} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING' - equation: C2H5O2 + HO2 <=> C2H5O2H + O2 # Reaction 258 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: |- =========================================================================================================== \SUBSPECIES: C2H5O2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING - equation: C2H5O2 + CH2O <=> C2H5O2H + HCO # Reaction 259 rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166e+04} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: C2H5O2 + CH4 <=> C2H5O2H + CH3 # Reaction 260 rate-constant: {A: 12.4, b: 3.69, Ea: 2.13e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: C2H5O2 + CH3OH <=> C2H5O2H + CH2OH # Reaction 261 rate-constant: {A: 1.81e+12, b: 0.0, Ea: 1.371e+04} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: C2H5O2 + H2 <=> C2H5O2H + H # Reaction 262 rate-constant: {A: 1.5e+14, b: 0.0, Ea: 2.603e+04} note: '\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING' - equation: C2H5O2H (+M) <=> C2H5O + OH (+M) # Reaction 263 type: falloff low-P-rate-constant: {A: 3.80285e+42, b: -7.502, Ea: 4.6756097e+04} high-P-rate-constant: {A: 4.04972e+19, b: -1.153, Ea: 4.425049e+04} Troe: {A: 0.8375, T3: 3.6562e+04, T1: 498.8, T2: 9990.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING - equation: C2H4O1-2 <=> CH3 + HCO # Reaction 264 rate-constant: {A: 3.63e+13, b: 0.0, Ea: 5.72e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H5O2H =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H4O1-2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LIFSHITZ ET AL. 1983 !\Comment: WARNING - equation: C2H4O1-2 <=> CH3CHO # Reaction 265 rate-constant: {A: 7.407e+12, b: 0.0, Ea: 5.38e+04} note: '\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING' - equation: C2H4O1-2 + H <=> C2H3O1-2 + H2 # Reaction 266 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 9680.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING - equation: C2H4O1-2 + OH <=> C2H3O1-2 + H2O # Reaction 267 rate-constant: {A: 1.78e+13, b: 0.0, Ea: 3610.0} note: '\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING' - equation: C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2 # Reaction 268 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING' - equation: C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4 # Reaction 269 rate-constant: {A: 1.07e+12, b: 0.0, Ea: 1.183e+04} note: '\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING' - equation: C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH # Reaction 270 rate-constant: {A: 1.2e+11, b: 0.0, Ea: 6750.0} note: '\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING' - equation: C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H # Reaction 271 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING' - equation: C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H # Reaction 272 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING' - equation: C2H3O1-2 <=> CH3CO # Reaction 273 rate-constant: {A: 8.5e+14, b: 0.0, Ea: 1.4e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING - equation: C2H3O1-2 <=> CH2CHO # Reaction 274 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.4e+04} note: '\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING' - equation: C2H3 + H <=> C2H4 # Reaction 275 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.1935e+26, b: -5.021, Ea: 3089.757} - {P: 0.01 atm, A: 1.0535e+27, b: -5.0, Ea: 3073.364} - {P: 0.1 atm, A: 2.107e+28, b: -5.085, Ea: 3485.772} - {P: 1.0 atm, A: 8.82e+29, b: -5.236, Ea: 5080.164} - {P: 10.0 atm, A: 3.6239e+22, b: -2.791, Ea: 2637.005} - {P: 100.0 atm, A: 1.2495e+19, b: -1.592, Ea: 1961.089} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H4O1-2 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H6 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H4 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: ABS REFIT_ARAMCO BASIS !\Ref: S.J.KLIPPENSTEIN, L.B.HARDING, PHYS.CHEM.CHEM.PHYS. 1(1999) 989 !\Comment: BASIS FOR THE CHEMICALLY ACTIVATED PATHWAY - equation: C2H4 (+M) <=> H2 + H2CC (+M) # Reaction 276 type: falloff low-P-rate-constant: {A: 7.0e+50, b: -9.31, Ea: 9.99e+04} high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 8.88e+04} Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: ABS GLARBORG_ET AL 2016_WANG !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 277 rate-constant: {A: 7.17e+13, b: 0.0, Ea: 6.001e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: UB !\Ref: H.HUA, B.RUSCIC, B.S.WANG, CHEM. PHYS. 311(2005) 335-341 !\Comment: WARNING - equation: C2H4 + H <=> C2H3 + H2 # Reaction 278 rate-constant: {A: 6.189e+06, b: 2.31, Ea: 1.28299e+04} note: '\Author: UB !\Ref: K.P.SOMERS PERSONAL COMMUNICATION WB97XD/CC-PVTZ//QCISD-T !\Comment: WARNING' - equation: C2H4 + OH <=> C2H3 + H2O # Reaction 279 rate-constant: {A: 0.13488, b: 4.1965, Ea: -865.63} note: '\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, J. PHYS. CHEM. A, 110(2006) 6960-6970 !\Comment: WARNING' - equation: C2H4 + HO2 <=> C2H3 + H2O2 # Reaction 280 rate-constant: {A: 1914.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: UB !\Ref: C3 NUIG CALCULATION J.M !\Comment: ADDED AS ANALOGY TO ABSTRACTION FROM PROPENE VINYL SITE INCREASED AX2 TO ACCOUNT FOR NO. H-ATOMS' - equation: C2H4 + CH3O <=> C2H3 + CH3OH # Reaction 281 rate-constant: {A: 1.2e+11, b: 0.0, Ea: 6750.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: C2H4 + CH3O2 <=> C2H3 + CH3O2H # Reaction 282 rate-constant: {A: 3828.0, b: 3.059, Ea: 2.07986e+04} note: "\\Author: UB !\\Ref: ANALOGY TO C2H4+HO2 !\\Comment: REDUCED BY\ \ FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6" - equation: C2H4 + C2H5O2 <=> C2H3 + C2H5O2H # Reaction 283 rate-constant: {A: 3828.0, b: 3.059, Ea: 2.07986e+04} note: "\\Author: UB !\\Ref: ANALOGY TO C2H4+HO2 !\\Comment: REDUCED BY\ \ FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6" - equation: C2H4 + CH3CO3 <=> C2H3 + CH3CO3H # Reaction 284 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 285 duplicate: true rate-constant: {A: 975.564, b: 2.947, Ea: 1.5148e+04} note: '\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: WARNING' - equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 286 duplicate: true rate-constant: {A: 8.1297e-05, b: 4.417, Ea: 8835.8} note: '\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: WARNING' - equation: C2H4 + C2H5 <=> C2H3 + C2H6 # Reaction 287 duplicate: true rate-constant: {A: 487.782, b: 2.947, Ea: 1.5148e+04} note: '\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: ANALOGY TO ABSTRACTION BY CH3' - equation: C2H4 + C2H5 <=> C2H3 + C2H6 # Reaction 288 duplicate: true rate-constant: {A: 4.06485e-05, b: 4.417, Ea: 8835.8} note: '\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: ANALOGY TO ABSTRACTION BY CH3' - equation: C2H4 + C2H3OO <=> C2H3 + C2H3OOH # Reaction 289 rate-constant: {A: 3828.0, b: 3.059, Ea: 2.07986e+04} note: "\\Author: UB !\\Ref: ANALOGY TO C2H4+HO2 !\\Comment: REDUCED BY\ \ FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6" - equation: C2H4 + O <=> CH3 + HCO # Reaction 290 rate-constant: {A: 5.708e+17, b: -1.713, Ea: 2887.76} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING - equation: C2H4 + O <=> CH3CO + H # Reaction 291 rate-constant: {A: 8.414e+12, b: -0.481, Ea: 1952.5} note: '\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING' - equation: C2H4 + O <=> CH2CHO + H # Reaction 292 rate-constant: {A: 3.005e+10, b: 0.795, Ea: 1952.53} note: '\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING' - equation: C2H4 + O <=> CH2 + CH2O # Reaction 293 rate-constant: {A: 5.775e+06, b: 1.991, Ea: 2859.75} note: '\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING' - equation: C2H4 + O <=> CH2CO + H2 # Reaction 294 rate-constant: {A: 2.118e+16, b: -1.617, Ea: 2859.63} note: '\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING' - equation: CH + CH4 <=> C2H4 + H # Reaction 295 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134(1980). !\Comment: WARNING - equation: CH2(S) + CH3 <=> C2H4 + H # Reaction 296 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV ESTIMATE. !\Comment: WARNING' - equation: C2H4 + OH <=> CH3 + CH2O # Reaction 297 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.35, b: 2.92, Ea: -1732.7} - {P: 0.025 atm, A: 31.9, b: 2.71, Ea: -1172.3} - {P: 0.1 atm, A: 555.0, b: 2.36, Ea: -180.8} - {P: 1.0 atm, A: 1.78e+05, b: 1.68, Ea: 2060.5} - {P: 10.0 atm, A: 2.37e+09, b: 0.56, Ea: 6006.7} - {P: 100.0 atm, A: 2.76e+13, b: -0.5, Ea: 1.14551e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING - equation: C2H4 + OH <=> CH3CHO + H # Reaction 298 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.37e-07, b: 5.3, Ea: -2050.6} - {P: 0.025 atm, A: 8.73e-05, b: 4.57, Ea: -618.0} - {P: 0.1 atm, A: 0.403, b: 3.54, Ea: 1881.7} - {P: 1.0 atm, A: 0.0238, b: 3.91, Ea: 1722.7} - {P: 10.0 atm, A: 8.25e+08, b: 1.01, Ea: 1.05073e+04} - {P: 100.0 atm, A: 6.8e+09, b: 0.81, Ea: 1.38673e+04} note: '\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING' - equation: C2H4 + OH <=> C2H3OH + H # Reaction 299 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.04e+04, b: 2.6, Ea: 4121.0} - {P: 0.025 atm, A: 1.07e+04, b: 2.6, Ea: 4129.0} - {P: 0.1 atm, A: 1.52e+04, b: 2.56, Ea: 4238.3} - {P: 1.0 atm, A: 3.19e+05, b: 2.19, Ea: 5255.6} - {P: 10.0 atm, A: 1.94e+08, b: 1.43, Ea: 7828.8} - {P: 100.0 atm, A: 8.55e+10, b: 0.75, Ea: 1.14908e+04} note: '\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING' - equation: C2H4 + OH <=> PC2H4OH # Reaction 300 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.74e+43, b: -10.461, Ea: 7698.7} - {P: 0.025 atm, A: 3.25e+37, b: -8.629, Ea: 5214.7} - {P: 0.1 atm, A: 1.84e+35, b: -7.75, Ea: 4908.9} - {P: 1.0 atm, A: 2.56e+36, b: -7.752, Ea: 6946.1} - {P: 10.0 atm, A: 3.7e+33, b: -6.573, Ea: 7605.9} - {P: 100.0 atm, A: 1.12e+26, b: -4.101, Ea: 5757.0} note: '\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING' - equation: C2H2 + H (+M) <=> C2H3 (+M) # Reaction 301 type: falloff low-P-rate-constant: {A: 6.346e+31, b: -4.664, Ea: 3780.0} high-P-rate-constant: {A: 1.71e+10, b: 1.266, Ea: 2709.0} Troe: {A: 0.788, T3: -1.02e+04, T1: 1.0e-30} efficiencies: {AR: 0.7, N2: 1.4, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0, HE: 3.0} note: |- =========================================================================================================== \SUBSPECIES: C2H3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\Comment: WARNING - equation: C2H3 + O2 <=> C2H3OO # Reaction 302 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING - equation: C2H3 + O2 <=> CHCHO + OH # Reaction 303 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.91e+11, b: -0.11, Ea: 2131.0} - {P: 0.01 atm, A: 9.91e+11, b: -0.66, Ea: -0.6} - {P: 0.1 atm, A: 1.13e+09, b: 0.55, Ea: 46.0} - {P: 0.1 atm, A: 6.94e+14, b: -1.16, Ea: 4542.0} - {P: 0.316 atm, A: 8.46e+08, b: 0.56, Ea: 0.7} - {P: 0.316 atm, A: 2.79e+13, b: -0.72, Ea: 3479.0} - {P: 1.0 atm, A: 2.75e+14, b: -1.83, Ea: 4.6} - {P: 1.0 atm, A: 4.99e+11, b: -0.14, Ea: 1995.0} - {P: 3.16 atm, A: 2.58e+20, b: -2.84, Ea: 7530.0} - {P: 3.16 atm, A: 2.35e+10, b: 0.23, Ea: 1573.0} - {P: 10.0 atm, A: 9.18e+14, b: -2.26, Ea: -0.4} - {P: 10.0 atm, A: 1.7e+14, b: -0.82, Ea: 4450.0} - {P: 31.6 atm, A: 6.11e+25, b: -4.21, Ea: 1.305e+04} - {P: 31.6 atm, A: 1.42e+11, b: 0.05, Ea: 3774.0} - {P: 100.0 atm, A: 1.65e+30, b: -5.35, Ea: 1.843e+04} - {P: 100.0 atm, A: 3.17e+11, b: -0.02, Ea: 5338.0} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> CH2CHO + O # Reaction 304 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.16e+20, b: -2.67, Ea: 6742.0} - {P: 0.01 atm, A: 1.24e+10, b: 0.62, Ea: -277.6} - {P: 0.1 atm, A: 7.02e+20, b: -2.67, Ea: 6713.0} - {P: 0.1 atm, A: 1.29e+10, b: 0.62, Ea: -247.7} - {P: 0.316 atm, A: 8.97e+20, b: -2.7, Ea: 6724.0} - {P: 0.316 atm, A: 1.51e+10, b: 0.6, Ea: -162.5} - {P: 1.0 atm, A: 6.45e+20, b: -2.65, Ea: 6489.0} - {P: 1.0 atm, A: 1.84e+10, b: 0.58, Ea: 38.4} - {P: 3.16 atm, A: 4.09e+20, b: -2.53, Ea: 6406.0} - {P: 3.16 atm, A: 8.86e+09, b: 0.67, Ea: 248.0} - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8697.0} - {P: 10.0 atm, A: 6.67e+09, b: 0.72, Ea: 778.1} - {P: 31.6 atm, A: 2.85e+25, b: -3.77, Ea: 1.153e+04} - {P: 31.6 atm, A: 1.43e+09, b: 0.92, Ea: 1219.0} - {P: 100.0 atm, A: 9.27e+25, b: -3.8, Ea: 1.391e+04} - {P: 100.0 atm, A: 7.14e+07, b: 1.28, Ea: 1401.0} note: '\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 305 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.08e+07, b: 1.28, Ea: 3322.0} - {P: 0.01 atm, A: 47.6, b: 2.75, Ea: -796.4} - {P: 0.1 atm, A: 7.75e+06, b: 1.33, Ea: 3216.0} - {P: 0.1 atm, A: 51.6, b: 2.73, Ea: -768.3} - {P: 0.316 atm, A: 1.21e+07, b: 1.27, Ea: 3311.0} - {P: 0.316 atm, A: 55.5, b: 2.73, Ea: -658.5} - {P: 1.0 atm, A: 2.15e+07, b: 1.19, Ea: 3367.0} - {P: 1.0 atm, A: 46.0, b: 2.76, Ea: -492.8} - {P: 3.16 atm, A: 1.13e+08, b: 1.0, Ea: 3695.0} - {P: 3.16 atm, A: 3.75, b: 3.07, Ea: -601.0} - {P: 10.0 atm, A: 1.31e+11, b: 0.12, Ea: 5872.0} - {P: 10.0 atm, A: 5.48, b: 3.07, Ea: 85.7} - {P: 31.6 atm, A: 1.19e+09, b: 0.82, Ea: 5617.0} - {P: 31.6 atm, A: 4.47e+08, b: 0.0, Ea: 955.0} - {P: 100.0 atm, A: 1.06e+17, b: -1.45, Ea: 1.223e+04} - {P: 100.0 atm, A: 20.2, b: 2.94, Ea: 1847.0} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> CHOCHO + H # Reaction 306 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.79e+14, b: -1.03, Ea: 912.0} - {P: 0.01 atm, A: 2.8e-04, b: 4.04, Ea: -7019.0} - {P: 0.1 atm, A: 5.03e+14, b: -1.04, Ea: 922.5} - {P: 0.1 atm, A: 3.45e-04, b: 4.01, Ea: -6978.0} - {P: 0.316 atm, A: 6.43e+14, b: -1.07, Ea: 982.9} - {P: 0.316 atm, A: 9.73e-04, b: 3.89, Ea: -6768.0} - {P: 1.0 atm, A: 3.73e+15, b: -1.29, Ea: 1441.0} - {P: 1.0 atm, A: 0.498, b: 3.15, Ea: -5496.0} - {P: 3.16 atm, A: 2.44e+18, b: -2.13, Ea: 3234.0} - {P: 3.16 atm, A: 1.34e+05, b: 1.67, Ea: -2931.0} - {P: 10.0 atm, A: 1.3e+15, b: -1.09, Ea: 2393.0} - {P: 10.0 atm, A: 4.5e+15, b: -3.08, Ea: -4836.0} - {P: 31.6 atm, A: 3.57e+33, b: -6.5, Ea: 1.491e+04} - {P: 31.6 atm, A: 3.84e+10, b: 0.22, Ea: 941.3} - {P: 100.0 atm, A: 3.28e+31, b: -5.76, Ea: 1.625e+04} - {P: 100.0 atm, A: 2.75e+08, b: 0.83, Ea: 857.6} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> CH2CO + OH # Reaction 307 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 866.0, b: 2.41, Ea: 6061.0} - {P: 0.01 atm, A: 0.182, b: 3.12, Ea: 1331.0} - {P: 0.1 atm, A: 891.0, b: 2.41, Ea: 6078.0} - {P: 0.1 atm, A: 0.207, b: 3.11, Ea: 1383.0} - {P: 0.316 atm, A: 943.0, b: 2.4, Ea: 6112.0} - {P: 0.316 atm, A: 0.271, b: 3.08, Ea: 1496.0} - {P: 1.0 atm, A: 1060.0, b: 2.39, Ea: 6180.0} - {P: 1.0 atm, A: 0.526, b: 3.01, Ea: 1777.0} - {P: 3.16 atm, A: 1090.0, b: 2.38, Ea: 6179.0} - {P: 3.16 atm, A: 1.37, b: 2.9, Ea: 2225.0} - {P: 10.0 atm, A: 1390.0, b: 2.36, Ea: 6074.0} - {P: 10.0 atm, A: 0.419, b: 2.93, Ea: 2052.0} - {P: 31.6 atm, A: 2.49e+06, b: 1.42, Ea: 8480.0} - {P: 31.6 atm, A: 1.19e-04, b: 4.21, Ea: 2043.0} - {P: 100.0 atm, A: 1.66e+10, b: 0.36, Ea: 1.201e+04} - {P: 100.0 atm, A: 1.3e-03, b: 3.97, Ea: 3414.0} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> CH2O + HCO # Reaction 308 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.77e+36, b: -7.6, Ea: 1.264e+04} - {P: 0.01 atm, A: 5.04e+15, b: -1.28, Ea: 515.3} - {P: 0.1 atm, A: 2.7e+36, b: -7.6, Ea: 1.261e+04} - {P: 0.1 atm, A: 5.1e+15, b: -1.28, Ea: 513.0} - {P: 0.316 atm, A: 2.17e+36, b: -7.57, Ea: 1.249e+04} - {P: 0.316 atm, A: 5.34e+15, b: -1.29, Ea: 520.6} - {P: 1.0 atm, A: 3.03e+35, b: -7.32, Ea: 1.182e+04} - {P: 1.0 atm, A: 6.76e+15, b: -1.31, Ea: 645.7} - {P: 3.16 atm, A: 1.59e+36, b: -7.47, Ea: 1.246e+04} - {P: 3.16 atm, A: 1.05e+16, b: -1.36, Ea: 1066.0} - {P: 10.0 atm, A: 5.76e+35, b: -7.2, Ea: 1.343e+04} - {P: 10.0 atm, A: 2.84e+15, b: -1.18, Ea: 1429.0} - {P: 31.6 atm, A: 3.54e+20, b: -2.57, Ea: 5578.0} - {P: 31.6 atm, A: 1.14e+69, b: -19.23, Ea: 1.476e+04} - {P: 100.0 atm, A: 3.03e+33, b: -6.28, Ea: 1.6e+04} - {P: 100.0 atm, A: 4.68e+10, b: 0.19, Ea: 830.6} note: '\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 => CH2O + H + CO # Reaction 309 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.47e+36, b: -7.6, Ea: 1.264e+04} - {P: 0.01 atm, A: 1.18e+16, b: -1.28, Ea: 515.3} - {P: 0.1 atm, A: 6.29e+36, b: -7.6, Ea: 1.261e+04} - {P: 0.1 atm, A: 1.19e+16, b: -1.28, Ea: 513.0} - {P: 0.316 atm, A: 5.06e+36, b: -7.57, Ea: 1.249e+04} - {P: 0.316 atm, A: 1.26e+16, b: -1.29, Ea: 520.6} - {P: 1.0 atm, A: 7.07e+35, b: -7.32, Ea: 1.182e+04} - {P: 1.0 atm, A: 1.58e+16, b: -1.31, Ea: 645.7} - {P: 3.16 atm, A: 3.72e+36, b: -7.47, Ea: 1.246e+04} - {P: 3.16 atm, A: 2.44e+16, b: -1.36, Ea: 1066.0} - {P: 10.0 atm, A: 1.34e+36, b: -7.2, Ea: 1.343e+04} - {P: 10.0 atm, A: 6.64e+15, b: -1.18, Ea: 1429.0} - {P: 31.6 atm, A: 8.26e+20, b: -2.57, Ea: 5578.0} - {P: 31.6 atm, A: 2.66e+69, b: -19.23, Ea: 1.476e+04} - {P: 100.0 atm, A: 7.07e+33, b: -6.28, Ea: 1.6e+04} - {P: 100.0 atm, A: 1.09e+11, b: 0.19, Ea: 830.6} note: '\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> CO + CH3O # Reaction 310 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.19e+18, b: -2.66, Ea: 3201.0} - {P: 0.01 atm, A: 1.29e+09, b: 0.18, Ea: -1717.0} - {P: 0.1 atm, A: 4.06e+14, b: -1.32, Ea: 885.8} - {P: 0.1 atm, A: 5.99e+11, b: -2.93, Ea: -9564.0} - {P: 0.316 atm, A: 4.34e+14, b: -1.33, Ea: 900.6} - {P: 0.316 atm, A: 2.91e+11, b: -2.93, Ea: -1.012e+04} - {P: 1.0 atm, A: 1.03e+11, b: -0.33, Ea: -747.8} - {P: 1.0 atm, A: 5.77e+21, b: -3.54, Ea: 4772.0} - {P: 3.16 atm, A: 1.89e+12, b: -3.0, Ea: -8995.0} - {P: 3.16 atm, A: 4.99e+15, b: -1.62, Ea: 1849.0} - {P: 10.0 atm, A: 1.93e+24, b: -5.63, Ea: 1.8} - {P: 10.0 atm, A: 9.33e+16, b: -1.96, Ea: 3324.0} - {P: 31.6 atm, A: 1.1e+18, b: -2.22, Ea: 5178.0} - {P: 31.6 atm, A: 1.02e+72, b: -20.69, Ea: 1.586e+04} - {P: 100.0 atm, A: 5.79e+32, b: -6.45, Ea: 1.681e+04} - {P: 100.0 atm, A: 1.1e+09, b: 0.31, Ea: 1024.0} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + O2 <=> CO2 + CH3 # Reaction 311 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.37e+35, b: -7.76, Ea: 1.263e+04} - {P: 0.01 atm, A: 6.27e+13, b: -1.16, Ea: 406.3} - {P: 0.1 atm, A: 1.73e+35, b: -7.72, Ea: 1.252e+04} - {P: 0.1 atm, A: 6.24e+13, b: -1.16, Ea: 401.4} - {P: 0.316 atm, A: 4.47e+34, b: -7.55, Ea: 1.214e+04} - {P: 0.316 atm, A: 6.12e+13, b: -1.16, Ea: 397.0} - {P: 1.0 atm, A: 7.25e+31, b: -6.7, Ea: 1.044e+04} - {P: 1.0 atm, A: 5.32e+13, b: -1.14, Ea: 446.7} - {P: 3.16 atm, A: 3.63e+35, b: -7.75, Ea: 1.283e+04} - {P: 3.16 atm, A: 1.45e+14, b: -1.26, Ea: 987.7} - {P: 10.0 atm, A: 2.09e+35, b: -7.53, Ea: 1.405e+04} - {P: 10.0 atm, A: 5.02e+13, b: -1.11, Ea: 1409.0} - {P: 31.6 atm, A: 3.84e+18, b: -2.44, Ea: 5408.0} - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 1.543e+04} - {P: 100.0 atm, A: 1.21e+32, b: -6.32, Ea: 1.619e+04} - {P: 100.0 atm, A: 9.21e+08, b: 0.25, Ea: 855.3} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO <=> CHCHO + OH # Reaction 312 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.64e+49, b: -12.13, Ea: 6.742e+04} - {P: 0.01 atm, A: 1.17e+56, b: -14.81, Ea: 6.07e+04} - {P: 0.1 atm, A: 1.44e+36, b: -9.92, Ea: 4.122e+04} - {P: 0.1 atm, A: 2.32e+40, b: -9.39, Ea: 5.042e+04} - {P: 0.316 atm, A: 4.18e+40, b: -10.53, Ea: 4.367e+04} - {P: 0.316 atm, A: 1.61e+43, b: -9.99, Ea: 5.029e+04} - {P: 1.0 atm, A: 3.79e+46, b: -10.72, Ea: 5.19e+04} - {P: 1.0 atm, A: 2.33e+124, b: -36.77, Ea: 7.01e+04} - {P: 3.16 atm, A: 1.6e+49, b: -11.24, Ea: 5.415e+04} - {P: 3.16 atm, A: 1.88e+103, b: -29.49, Ea: 6.541e+04} - {P: 10.0 atm, A: 2.38e+51, b: -11.64, Ea: 5.698e+04} - {P: 10.0 atm, A: 5.96e+86, b: -23.81, Ea: 6.217e+04} - {P: 31.6 atm, A: 2.0e+54, b: -12.22, Ea: 6.184e+04} - {P: 31.6 atm, A: 1.51e+57, b: -13.94, Ea: 5.539e+04} - {P: 100.0 atm, A: 9.54e+195, b: -52.27, Ea: 1.635e+05} - {P: 100.0 atm, A: 1.79e+34, b: -6.4, Ea: 5.0e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO <=> CH2CHO + O # Reaction 313 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO <=> CHOCHO + H # Reaction 314 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.41e+80, b: -22.2, Ea: 5.175e+04} - {P: 0.01 atm, A: 1.19e+28, b: -6.01, Ea: 2.874e+04} - {P: 0.1 atm, A: 3.31e+65, b: -17.01, Ea: 4.809e+04} - {P: 0.1 atm, A: 1.4e+25, b: -4.8, Ea: 2.894e+04} - {P: 0.316 atm, A: 5.98e+51, b: -12.62, Ea: 4.3e+04} - {P: 0.316 atm, A: 2.91e+20, b: -3.29, Ea: 2.755e+04} - {P: 1.0 atm, A: 1.48e+44, b: -10.12, Ea: 4.079e+04} - {P: 1.0 atm, A: 1.58e+19, b: -2.82, Ea: 2.762e+04} - {P: 3.16 atm, A: 1.26e+59, b: -14.33, Ea: 5.139e+04} - {P: 3.16 atm, A: 1.93e+22, b: -3.54, Ea: 2.998e+04} - {P: 10.0 atm, A: 4.93e+26, b: -4.67, Ea: 3.432e+04} - {P: 10.0 atm, A: 7.51e+29, b: -5.75, Ea: 3.449e+04} - {P: 31.6 atm, A: 2.06e+33, b: -6.38, Ea: 3.952e+04} - {P: 31.6 atm, A: 7.14e+61, b: -16.16, Ea: 4.328e+04} - {P: 100.0 atm, A: 1.3e+32, b: -5.92, Ea: 4.066e+04} - {P: 100.0 atm, A: 1.14e+19, b: -2.56, Ea: 2.967e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO <=> CH2CO + OH # Reaction 315 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.15e+47, b: -12.28, Ea: 7.533e+04} - {P: 0.01 atm, A: 231.0, b: -0.73, Ea: 2.571e+04} - {P: 0.1 atm, A: 8.43e+09, b: -2.06, Ea: 3.372e+04} - {P: 0.1 atm, A: 1.83e-23, b: 7.84, Ea: 2.019e+04} - {P: 0.316 atm, A: 6.06e+04, b: 0.17, Ea: 3.422e+04} - {P: 0.316 atm, A: 3.82e+63, b: -20.44, Ea: 4.342e+04} - {P: 1.0 atm, A: 1.51e+19, b: -3.61, Ea: 4.306e+04} - {P: 1.0 atm, A: 3.18e+27, b: -7.76, Ea: 3.723e+04} - {P: 3.16 atm, A: 2.13e+33, b: -7.39, Ea: 5.161e+04} - {P: 3.16 atm, A: 2.32e-05, b: 3.47, Ea: 3.156e+04} - {P: 10.0 atm, A: 4.44e+36, b: -7.99, Ea: 5.468e+04} - {P: 10.0 atm, A: 0.106, b: 2.64, Ea: 3.416e+04} - {P: 31.6 atm, A: 1.19e+37, b: -7.8, Ea: 5.646e+04} - {P: 31.6 atm, A: 562.0, b: 1.7, Ea: 3.645e+04} - {P: 100.0 atm, A: 9.08e+35, b: -7.21, Ea: 5.755e+04} - {P: 100.0 atm, A: 1.11e+07, b: 0.52, Ea: 3.867e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO <=> CH2O + HCO # Reaction 316 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO => CH2O + H + CO # Reaction 317 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3OO <=> CO + CH3O # Reaction 318 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.2e+33, b: -7.92, Ea: 3.132e+04} - {P: 0.01 atm, A: 2.31e+129, b: -41.86, Ea: 4.585e+04} - {P: 0.1 atm, A: 1.26e+98, b: -27.09, Ea: 6.406e+04} - {P: 0.1 atm, A: 2.42e+28, b: -5.99, Ea: 3.054e+04} - {P: 0.316 atm, A: 1.8e+33, b: -7.27, Ea: 3.376e+04} - {P: 0.316 atm, A: 8.69e-50, b: 16.63, Ea: -3900.0} - {P: 1.0 atm, A: 3.83e+33, b: -7.2, Ea: 3.51e+04} - {P: 1.0 atm, A: 1.19e-39, b: 13.61, Ea: -1317.0} - {P: 3.16 atm, A: 1.28e+79, b: -19.61, Ea: 7.487e+04} - {P: 3.16 atm, A: 8.8e+86, b: -23.08, Ea: 6.101e+04} - {P: 10.0 atm, A: 4.07e+32, b: -6.62, Ea: 3.721e+04} - {P: 10.0 atm, A: 1270.0, b: 1.44, Ea: 1.866e+04} - {P: 31.6 atm, A: 6.86e+44, b: -10.04, Ea: 4.703e+04} - {P: 31.6 atm, A: 1.97e+17, b: -2.23, Ea: 2.859e+04} - {P: 100.0 atm, A: 8.18e-07, b: 4.747, Ea: 1.971198e+04} - {P: 100.0 atm, A: 1.6e+04, b: 1.676, Ea: 2.280565e+04} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C2H3 + H <=> C2H2 + H2 # Reaction 319 rate-constant: {A: 4.5e+13, b: 0.0, Ea: 0.0} note: |- DONG 1027 REFIT CONVERGE!PLOG / 1.00E+02 -1.07E+04 1.330 15620 / DONG 1027 REFIT CONVERGE!PLOG / 1.00E+02 1.16E-07 4.810 12010 / fit btw. 500 and 2000 K with MAE of 76%, 40% ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH_RH ___________________________________________________________________________________________________________ \Author: ABS !\Ref: !MONKS PS NESBITT FL PAYNE WA SCANLON M STIEF LJ SHALLCROSS DE JPC 99 !\Comment: WARNING - equation: C2H3 + H <=> H2CC + H2 # Reaction 320 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: ABS !\Ref: USC ESTIMATE !\Comment: WARNING' - equation: C2H3 + OH <=> C2H3OH # Reaction 321 rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: PRODUCT CHANGED BASED ON G.X.LIU, ET AL. CHEM. J. CHIN. UNIV. 23(2002) 1147-1150' - equation: C2H3 + CH3 <=> C2H2 + CH4 # Reaction 322 rate-constant: {A: 2.05e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: WARNING' - equation: C2H3 + C2H3 <=> C2H2 + C2H4 # Reaction 323 rate-constant: {A: 1.45e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: WARNING' - equation: C2H3 + HO2 => CH2CHO + OH # Reaction 324 rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: W.TSANG, R.F.HAMPSON, J. PHYS. CHEM. REF. DATA, 15(1986) !\Comment: WARNING' - equation: C2H3 + O <=> CH2CHO # Reaction 325 rate-constant: {A: 1.03e+13, b: 0.2, Ea: -427.0} note: '\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993 !\Comment: WARNING' - equation: C2H3 + O <=> C2H2 + OH # Reaction 326 rate-constant: {A: 1.03e+12, b: 0.2, Ea: -427.0} note: '\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993 !\Comment: WARNING' - equation: C2H3 + HCO <=> C2H4 + CO # Reaction 327 rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: C2H3OOH <=> CH2CHO + OH # Reaction 328 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 2.0e+35, b: -6.7, Ea: 4.745e+04} - {P: 10.0 atm, A: 1.12e+28, b: -4.15, Ea: 4.619e+04} - {P: 50.0 atm, A: 2.8e+26, b: -3.5, Ea: 4.634e+04} - {P: 100.0 atm, A: 2.22e+17, b: -0.42, Ea: 4.4622e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H3 =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H3OOH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H3OOH + H <=> C2H3OO + H2 # Reaction 329 rate-constant: {A: 4.3e+10, b: 0.0, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H3OOH + H <=> CH2CHO + H2O # Reaction 330 rate-constant: {A: 1.2e+10, b: 0.0, Ea: 1860.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OOH + O <=> C2H3OO + OH # Reaction 331 rate-constant: {A: 8.7e+12, b: 0.0, Ea: 4750.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OOH + OH <=> C2H3OO + H2O # Reaction 332 rate-constant: {A: 1.1e+12, b: 0.0, Ea: -437.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OOH + HO2 <=> C2H3OO + H2O2 # Reaction 333 rate-constant: {A: 4.1e+04, b: 2.5, Ea: 1.0206e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + H <=> CH2CHO + OH # Reaction 334 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H3OO + O <=> CH2CHO + O2 # Reaction 335 rate-constant: {A: 1.6e+13, b: 0.0, Ea: -145.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + OH <=> C2H3OH + O2 # Reaction 336 rate-constant: {A: 2.0e+15, b: -0.6, Ea: 0.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + OH <=> CH2CHO + HO2 # Reaction 337 rate-constant: {A: 4.0e+11, b: 0.6, Ea: 0.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OOH + O2 <=> C2H3OO + HO2 # Reaction 338 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.04e+04} note: '\Author: SP !GK_RATE_ESTIAMTES BASED ON SWW ANALYSIS.. GK ! ! !\Ref: WARNING !\Comment: WARNING' - equation: C2H3OO + CO <=> CH2CHO + CO2 # Reaction 339 rate-constant: {A: 1.6e+05, b: 2.18, Ea: 1.794e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + CH3 <=> CH2CHO + CH3O # Reaction 340 rate-constant: {A: 5.1e+12, b: 0.0, Ea: -1411.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + CH4 <=> C2H3OOH + CH3 # Reaction 341 rate-constant: {A: 4.7e+04, b: 2.5, Ea: 2.1e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + CH3OH <=> C2H3OOH + CH2OH # Reaction 342 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 1.94e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + CH2O <=> C2H3OOH + HCO # Reaction 343 rate-constant: {A: 4.1e+04, b: 2.5, Ea: 1.0206e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H3OO + C2H6 <=> C2H3OOH + C2H5 # Reaction 344 rate-constant: {A: 8.6, b: 3.76, Ea: 1.72e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: CHCHO + H <=> CH2CO + H # Reaction 345 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H3OOH =========================================================================================================== =========================================================================================================== \SUBSPECIES: CHCHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: CHCHO + O2 => CO2 + H + HCO # Reaction 346 rate-constant: {A: 4800.0, b: 2.882, Ea: -1621.672} note: '\Author: SP !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: BR INCREASED' - equation: CHCHO + O2 <=> CHOCHO + O # Reaction 347 rate-constant: {A: 1.02e+06, b: 2.42, Ea: 1606.686} note: '\Author: SP !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: CHOCHO <=> CH2O + CO # Reaction 348 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.009869 atm, A: 4.2e+53, b: -12.5, Ea: 7.0845e+04} - {P: 0.04935 atm, A: 5.1e+54, b: -12.6, Ea: 7.3012e+04} - {P: 0.09869 atm, A: 1.0e+55, b: -12.6, Ea: 7.3877e+04} - {P: 0.4935 atm, A: 4.5e+55, b: -12.6, Ea: 7.5869e+04} - {P: 0.9869 atm, A: 8.0e+55, b: -12.6, Ea: 7.6713e+04} - {P: 4.935 atm, A: 1.1e+56, b: -12.2, Ea: 7.7643e+04} - {P: 9.869 atm, A: 5.5e+56, b: -12.6, Ea: 7.9964e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CHCHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: CHOCHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING - equation: CHOCHO <=> HCOH + CO # Reaction 349 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.009869 atm, A: 8.4e+52, b: -12.6, Ea: 7.2393e+04} - {P: 0.04935 atm, A: 8.3e+54, b: -12.9, Ea: 7.5113e+04} - {P: 0.09869 atm, A: 4.4e+55, b: -13.0, Ea: 7.6257e+04} - {P: 0.4935 atm, A: 1.3e+57, b: -13.2, Ea: 7.8851e+04} - {P: 0.9869 atm, A: 2.6e+57, b: -13.2, Ea: 7.9754e+04} - {P: 4.935 atm, A: 1.0e+57, b: -12.9, Ea: 8.1161e+04} - {P: 9.869 atm, A: 5.7e+59, b: -13.3, Ea: 8.3539e+04} note: '\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING' - equation: CHOCHO => CO + CO + H2 # Reaction 350 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.009869 atm, A: 6.0e+51, b: -12.1, Ea: 7.1854e+04} - {P: 0.04935 atm, A: 1.4e+54, b: -12.5, Ea: 7.4751e+04} - {P: 0.09869 atm, A: 1.8e+55, b: -12.7, Ea: 7.6137e+04} - {P: 0.4935 atm, A: 1.3e+57, b: -13.0, Ea: 7.8972e+04} - {P: 0.9869 atm, A: 6.1e+57, b: -13.1, Ea: 8.0147e+04} - {P: 4.935 atm, A: 5.8e+57, b: -12.9, Ea: 8.1871e+04} - {P: 9.869 atm, A: 3.4e+59, b: -13.3, Ea: 8.4294e+04} note: '\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING' - equation: CHOCHO <=> HCO + HCO # Reaction 351 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.009869 atm, A: 1.0e+42, b: -9.7, Ea: 7.3534e+04} - {P: 0.04935 atm, A: 6.0e+48, b: -11.1, Ea: 7.7462e+04} - {P: 0.09869 atm, A: 1.7e+51, b: -11.6, Ea: 7.9111e+04} - {P: 0.4935 atm, A: 5.3e+55, b: -12.5, Ea: 8.2774e+04} - {P: 0.9869 atm, A: 1.9e+57, b: -12.8, Ea: 8.4321e+04} - {P: 4.935 atm, A: 2.2e+59, b: -13.1, Ea: 8.7258e+04} - {P: 9.869 atm, A: 3.0e+60, b: -13.3, Ea: 8.8993e+04} note: '\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING' - equation: CHOCHO + OH => HCO + CO + H2O # Reaction 352 rate-constant: {A: 6.13299e+04, b: 2.65, Ea: -4586.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING - equation: CHOCHO + O => HCO + CO + OH # Reaction 353 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: UB !\Ref: ANALOGY TO CH3CHO+O<=>CH3CO+OH !\Comment: WARNING' - equation: CHOCHO + HO2 => HCO + CO + H2O2 # Reaction 354 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 1.629e+04} note: '\Author: SP\REF !\Ref: WARNING !\Comment: WARNING' - equation: CHOCHO + HO2 => HOCHO + CO + OH # Reaction 355 rate-constant: {A: 3.3e-04, b: 3.995, Ea: 300.0} note: '\Author: UB !\Ref: G. DA SILVA J. PHYS. CHEM. A, 115(2011) 191-197 !\Comment: WARNING' - equation: CHOCHO + O2 => HCO + CO + HO2 # Reaction 356 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: '\Author: UB !\Ref: ANALOGY TO CH3CHO+O2<=>CH3CO+HO2 !\Comment: WARNING' - equation: CHOCHO + H <=> CH2O + HCO # Reaction 357 rate-constant: {A: 5.4e+13, b: 0.0, Ea: 4300.0} note: '\Author: UB !\Ref: M. COLBERG, G. FRIEDRICHS, J. PHYS. CHEM. A, 110(2006) 160-170 !\Comment: WARNING' - equation: C2H2 + O2 <=> HCO + HCO # Reaction 358 duplicate: true rate-constant: {A: 6.1e+12, b: 0.0, Ea: 5.325e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CHOCHO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H4 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H2 + O2 <=> HCO + HCO # Reaction 359 duplicate: true rate-constant: {A: 1.7e+07, b: 1.67, Ea: 7.096e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H + H2 <=> H + C2H2 # Reaction 360 rate-constant: {A: 4.1e+05, b: 2.39, Ea: 864.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: UB !\Ref: L.B. HARDING ET AL. J. CHEM. PHYS. 76, 10(1982) 5172 !\Comment: WARNING - equation: C2H2 + OH <=> C2H + H2O # Reaction 361 rate-constant: {A: 2.632e+06, b: 2.14, Ea: 1.706e+04} note: '\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING' - equation: C2H + H (+M) <=> C2H2 (+M) # Reaction 362 type: falloff low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1900.0} high-P-rate-constant: {A: 2.25e+13, b: 0.32, Ea: 0.0} Troe: {A: 0.646, T3: 132.0, T1: 1315.0, T2: 5566.0} efficiencies: {HE: 0.7, AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: L.B.HARDING, Y.GEORGIEVSKII, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A. 109(2005) 4646-4656 !\Comment: WARNING - equation: C2H2 (+M) <=> H2CC (+M) # Reaction 363 type: falloff low-P-rate-constant: {A: 2.45e+15, b: -0.64, Ea: 4.97e+04} high-P-rate-constant: {A: 8.0e+14, b: -0.52, Ea: 5.075e+04} efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H4: 2.5, C2H2: 2.5, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: 99 LAS / WA !\Comment: WARNING' - equation: C2H2 + HCO <=> C2H3 + CO # Reaction 364 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 6000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHCO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: WARNING - equation: C2H2 + CH3O2 <=> CH2O + CH2CHO # Reaction 365 rate-constant: {A: 4.458e-03, b: 4.301, Ea: 9043.02} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONCH3O2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: K EST. BASED ON TOTAL K FOR C2H2+HO2, P'S BASED ON ADD-ISOM-BETA-S !\Comment: WARNING - equation: C2H2 + OH <=> HCCOH + H # Reaction 366 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.8e+05, b: 2.28, Ea: 1.242e+04} - {P: 0.025 atm, A: 7.467e+05, b: 2.16, Ea: 1.255e+04} - {P: 0.1 atm, A: 1.776e+06, b: 2.04, Ea: 1.267e+04} - {P: 1.0 atm, A: 2.415e+06, b: 2.0, Ea: 1.271e+04} - {P: 10.0 atm, A: 3.21e+06, b: 1.97, Ea: 1.281e+04} - {P: 100.0 atm, A: 7.347e+06, b: 1.89, Ea: 1.36e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING - equation: C2H2 + OH <=> CH2CO + H # Reaction 367 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1578.0, b: 2.56, Ea: -844.5} - {P: 0.025 atm, A: 1.518e+04, b: 2.28, Ea: -292.1} - {P: 0.1 atm, A: 3.017e+05, b: 1.92, Ea: 598.1} - {P: 1.0 atm, A: 7.528e+06, b: 1.55, Ea: 2106.0} - {P: 10.0 atm, A: 5.101e+06, b: 1.65, Ea: 3400.0} - {P: 100.0 atm, A: 1.457e+04, b: 2.45, Ea: 4477.0} note: '\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING' - equation: C2H2 + OH <=> CH3 + CO # Reaction 368 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.757e+05, b: 1.68, Ea: -329.8} - {P: 0.025 atm, A: 4.372e+06, b: 1.4, Ea: 226.5} - {P: 0.1 atm, A: 7.648e+07, b: 1.05, Ea: 1115.0} - {P: 1.0 atm, A: 1.277e+09, b: 0.73, Ea: 2579.0} - {P: 10.0 atm, A: 4.312e+08, b: 0.92, Ea: 3736.0} - {P: 100.0 atm, A: 8.25e+05, b: 1.77, Ea: 4697.0} note: '\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING' - equation: C2H2 + OH <=> C2H2OH # Reaction 369 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.9e+64, b: -18.57, Ea: 1.0009e+04} - {P: 0.01 atm, A: 2.6e+33, b: -7.36, Ea: 6392.0} - {P: 0.025 atm, A: 4.7e+59, b: -16.87, Ea: 9087.0} - {P: 0.025 atm, A: 4.4e+32, b: -7.02, Ea: 5933.0} - {P: 0.1 atm, A: 1.2e+28, b: -5.56, Ea: 3724.0} - {P: 0.1 atm, A: 6.4e+42, b: -9.96, Ea: 1.1737e+04} - {P: 1.0 atm, A: 1.9e+44, b: -11.38, Ea: 6299.0} - {P: 1.0 atm, A: 3.5e+31, b: -6.2, Ea: 6635.0} - {P: 10.0 atm, A: 1.5e+24, b: -4.06, Ea: 3261.0} - {P: 10.0 atm, A: 4.5e+31, b: -5.92, Ea: 8761.0} - {P: 100.0 atm, A: 6.2e+20, b: -2.8, Ea: 2831.0} - {P: 100.0 atm, A: 1.6e+29, b: -4.91, Ea: 9734.0} note: '\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING' - equation: C2H2 + O <=> CH2 + CO # Reaction 370 rate-constant: {A: 7.395e+08, b: 1.28, Ea: 2472.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: WARNING - equation: C2H2 + O <=> HCCO + H # Reaction 371 rate-constant: {A: 2.958e+09, b: 1.28, Ea: 2472.0} note: '\Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: WARNING' - equation: C2H2 + O <=> CHCHO # Reaction 372 rate-constant: {A: 3.8e+44, b: -9.63, Ea: 3.76e+04} note: '\Author: UB !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: ANALOGY TO THE DECOMPOSITION OF ALLYL RADICAL' - equation: C2H2 + HO2 <=> CHCHO + OH # Reaction 373 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.22e+09, b: 0.91, Ea: 1.85e+04} - {P: 0.01 atm, A: 1.85e+07, b: 1.54, Ea: 1.47e+04} - {P: 0.1 atm, A: 4.56e+09, b: 0.9, Ea: 1.86e+04} - {P: 0.1 atm, A: 1.91e+07, b: 1.54, Ea: 1.47e+04} - {P: 0.316 atm, A: 5.23e+09, b: 0.88, Ea: 1.86e+04} - {P: 0.316 atm, A: 2.02e+07, b: 1.54, Ea: 1.47e+04} - {P: 1.0 atm, A: 1.2e+10, b: 0.77, Ea: 1.9e+04} - {P: 1.0 atm, A: 1.92e+07, b: 1.56, Ea: 1.48e+04} - {P: 3.16 atm, A: 2.68e+09, b: 0.99, Ea: 1.88e+04} - {P: 3.16 atm, A: 1.13e+08, b: 1.32, Ea: 1.51e+04} - {P: 10.0 atm, A: 4.15e+10, b: 0.61, Ea: 2.07e+04} - {P: 10.0 atm, A: 1.24e+08, b: 1.36, Ea: 1.54e+04} - {P: 31.6 atm, A: 2.85e+08, b: 1.23, Ea: 1.6e+04} - {P: 31.6 atm, A: 1.28e+07, b: 1.59, Ea: 1.59e+04} - {P: 100.0 atm, A: 1.12e+11, b: 0.48, Ea: 1.77e+04} - {P: 100.0 atm, A: 5.55e+06, b: 1.73, Ea: 1.6e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H2 + HO2 <=> CH2CHO + O # Reaction 374 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.5e+06, b: 1.19, Ea: 1.288e+04} - {P: 0.01 atm, A: 2.94e-04, b: 4.16, Ea: 7736.0} - {P: 0.1 atm, A: 1.16e+08, b: 0.77, Ea: 1.36e+04} - {P: 0.1 atm, A: 6.14e-03, b: 3.81, Ea: 8394.0} - {P: 0.316 atm, A: 1.2e+07, b: 1.09, Ea: 1.305e+04} - {P: 0.316 atm, A: 5.44e-04, b: 4.09, Ea: 8044.0} - {P: 1.0 atm, A: 3.02e+07, b: 0.98, Ea: 1.331e+04} - {P: 1.0 atm, A: 2.48e-04, b: 4.19, Ea: 8203.0} - {P: 3.16 atm, A: 1.98e+74, b: -16.33, Ea: 1.092e+05} - {P: 3.16 atm, A: 6.57e+04, b: 1.85, Ea: 1.236e+04} - {P: 10.0 atm, A: 7.5e+14, b: -1.17, Ea: 1.835e+04} - {P: 10.0 atm, A: 0.292, b: 3.38, Ea: 1.059e+04} - {P: 31.6 atm, A: 8.63e+18, b: -2.27, Ea: 2.223e+04} - {P: 31.6 atm, A: 1.95, b: 3.17, Ea: 1.174e+04} - {P: 100.0 atm, A: 5.78e+18, b: -2.09, Ea: 2.435e+04} - {P: 100.0 atm, A: 0.11, b: 3.52, Ea: 1.198e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 <=> CHOCHO + H # Reaction 375 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.51e+07, b: 0.48, Ea: 1.172e+04} - {P: 0.01 atm, A: 2.43e-06, b: 4.43, Ea: 5578.0} - {P: 0.1 atm, A: 7.43e+07, b: 0.5, Ea: 1.169e+04} - {P: 0.1 atm, A: 2.0e-06, b: 4.45, Ea: 5564.0} - {P: 0.316 atm, A: 7.91e+07, b: 0.49, Ea: 1.17e+04} - {P: 0.316 atm, A: 1.81e-06, b: 4.46, Ea: 5654.0} - {P: 1.0 atm, A: 2.18e+09, b: 0.06, Ea: 1.247e+04} - {P: 1.0 atm, A: 2.24e-05, b: 4.17, Ea: 6416.0} - {P: 3.16 atm, A: 7.0e+49, b: -10.18, Ea: 7.711e+04} - {P: 3.16 atm, A: 7.65e+05, b: 1.18, Ea: 1.134e+04} - {P: 10.0 atm, A: 4.06e+16, b: -2.03, Ea: 1.763e+04} - {P: 10.0 atm, A: 0.0201, b: 3.38, Ea: 8696.0} - {P: 31.6 atm, A: 9.38e+16, b: -2.03, Ea: 1.959e+04} - {P: 31.6 atm, A: 6.06e-03, b: 3.53, Ea: 9217.0} - {P: 100.0 atm, A: 5.91e+21, b: -3.32, Ea: 2.503e+04} - {P: 100.0 atm, A: 0.0676, b: 3.27, Ea: 1.076e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 <=> CH2CO + OH # Reaction 376 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.25e-07, b: 4.75, Ea: 1.553e+04} - {P: 0.01 atm, A: 1.31e-14, b: 6.58, Ea: 1.027e+04} - {P: 0.1 atm, A: 6.7e-07, b: 4.74, Ea: 1.555e+04} - {P: 0.1 atm, A: 1.29e-14, b: 6.59, Ea: 1.033e+04} - {P: 0.316 atm, A: 4.18e-07, b: 4.81, Ea: 1.541e+04} - {P: 0.316 atm, A: 3.99e-14, b: 6.36, Ea: 1.027e+04} - {P: 1.0 atm, A: 5.28e-07, b: 4.78, Ea: 1.546e+04} - {P: 1.0 atm, A: 3.28e-15, b: 6.7, Ea: 1.009e+04} - {P: 3.16 atm, A: 1.04e-06, b: 4.69, Ea: 1.564e+04} - {P: 3.16 atm, A: 8.71e-21, b: 8.3, Ea: 8107.0} - {P: 10.0 atm, A: 4.68e-05, b: 4.22, Ea: 1.678e+04} - {P: 10.0 atm, A: 8.36e-22, b: 8.76, Ea: 8804.0} - {P: 31.6 atm, A: 0.899, b: 2.97, Ea: 1.973e+04} - {P: 31.6 atm, A: 6.87e-14, b: 6.67, Ea: 1.313e+04} - {P: 100.0 atm, A: 3580.0, b: 1.97, Ea: 2.301e+04} - {P: 100.0 atm, A: 6.63e-12, b: 6.15, Ea: 1.473e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 <=> CH2O + HCO # Reaction 377 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.9e+13, b: -1.17, Ea: 1.375e+04} - {P: 0.01 atm, A: 8.43, b: 2.56, Ea: 7382.0} - {P: 0.1 atm, A: 4.26, b: 2.64, Ea: 7253.0} - {P: 0.1 atm, A: 1.56e+13, b: -1.05, Ea: 1.352e+04} - {P: 0.316 atm, A: 2.59e-06, b: 4.34, Ea: 4525.0} - {P: 0.316 atm, A: 6.9e+09, b: 0.0, Ea: 1.172e+04} - {P: 1.0 atm, A: 3.33e+102, b: -24.18, Ea: 1.386e+05} - {P: 1.0 atm, A: 8.07e+07, b: 0.6, Ea: 1.085e+04} - {P: 3.16 atm, A: 5.22e+15, b: -1.75, Ea: 1.518e+04} - {P: 3.16 atm, A: 3.54, b: 2.69, Ea: 8025.0} - {P: 10.0 atm, A: 7.32e+35, b: -7.77, Ea: 2.697e+04} - {P: 10.0 atm, A: 9.84e+06, b: 0.91, Ea: 1.171e+04} - {P: 31.6 atm, A: 1.78e+28, b: -5.3, Ea: 2.513e+04} - {P: 31.6 atm, A: 1.79e+04, b: 1.7, Ea: 1.125e+04} - {P: 100.0 atm, A: 2.47e+16, b: -1.7, Ea: 2.003e+04} - {P: 100.0 atm, A: 4.32e-06, b: 4.31, Ea: 6829.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 => CH2O + H + CO # Reaction 378 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.1e+13, b: -1.17, Ea: 1.375e+04} - {P: 0.01 atm, A: 19.7, b: 2.56, Ea: 7382.0} - {P: 0.1 atm, A: 9.94, b: 2.64, Ea: 7253.0} - {P: 0.1 atm, A: 3.63e+13, b: -1.05, Ea: 1.352e+04} - {P: 0.316 atm, A: 6.05e-06, b: 4.34, Ea: 4525.0} - {P: 0.316 atm, A: 1.61e+10, b: 0.0, Ea: 1.172e+04} - {P: 1.0 atm, A: 7.77e+102, b: -24.18, Ea: 1.386e+05} - {P: 1.0 atm, A: 1.88e+08, b: 0.6, Ea: 1.085e+04} - {P: 3.16 atm, A: 1.22e+16, b: -1.75, Ea: 1.518e+04} - {P: 3.16 atm, A: 8.26, b: 2.69, Ea: 8025.0} - {P: 10.0 atm, A: 1.71e+36, b: -7.77, Ea: 2.697e+04} - {P: 10.0 atm, A: 2.3e+07, b: 0.91, Ea: 1.171e+04} - {P: 31.6 atm, A: 4.14e+28, b: -5.3, Ea: 2.513e+04} - {P: 31.6 atm, A: 4.19e+04, b: 1.7, Ea: 1.125e+04} - {P: 100.0 atm, A: 5.77e+16, b: -1.7, Ea: 2.003e+04} - {P: 100.0 atm, A: 1.01e-05, b: 4.31, Ea: 6829.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 <=> CO + CH3O # Reaction 379 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.54e+11, b: 0.0, Ea: 4.951e+04} - {P: 0.01 atm, A: 2.89e+04, b: 1.23, Ea: 9903.0} - {P: 0.1 atm, A: 2.78e+08, b: 0.01, Ea: 1.192e+04} - {P: 0.1 atm, A: 9.67e-07, b: 4.15, Ea: 5173.0} - {P: 0.316 atm, A: 8.06e+07, b: 0.18, Ea: 1.165e+04} - {P: 0.316 atm, A: 1.84e-08, b: 4.62, Ea: 4517.0} - {P: 1.0 atm, A: 8.94e+69, b: -15.85, Ea: 1.025e+05} - {P: 1.0 atm, A: 5.38e+05, b: 0.86, Ea: 1.07e+04} - {P: 3.16 atm, A: 5.66e+12, b: -1.25, Ea: 1.457e+04} - {P: 3.16 atm, A: 5.37e-04, b: 3.42, Ea: 7218.0} - {P: 10.0 atm, A: 3.3e+23, b: -4.45, Ea: 2.121e+04} - {P: 31.6 atm, A: 2.43e+22, b: -3.96, Ea: 2.265e+04} - {P: 31.6 atm, A: 8.11, b: 2.3, Ea: 1.056e+04} - {P: 100.0 atm, A: 1.17e+18, b: -2.57, Ea: 2.236e+04} - {P: 100.0 atm, A: 6.86e-04, b: 3.42, Ea: 9329.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 <=> CO2 + CH3 # Reaction 380 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.15e-07, b: 4.31, Ea: 4614.0} - {P: 0.01 atm, A: 2.01e+08, b: 0.0, Ea: 1.179e+04} - {P: 0.1 atm, A: 1.1e-07, b: 4.32, Ea: 4622.0} - {P: 0.1 atm, A: 2.01e+08, b: 0.0, Ea: 1.178e+04} - {P: 0.316 atm, A: 1.75e+142, b: -35.04, Ea: 1.887e+05} - {P: 0.316 atm, A: 1.55e+05, b: 0.95, Ea: 1.02e+04} - {P: 1.0 atm, A: 3.96e+84, b: -19.8, Ea: 1.198e+05} - {P: 1.0 atm, A: 1.38e+06, b: 0.68, Ea: 1.081e+04} - {P: 3.16 atm, A: 5.02e+13, b: -1.6, Ea: 1.498e+04} - {P: 3.16 atm, A: 9.29e-03, b: 3.0, Ea: 7659.0} - {P: 10.0 atm, A: 8.56e+28, b: -6.15, Ea: 2.403e+04} - {P: 10.0 atm, A: 1.86e+04, b: 1.26, Ea: 1.123e+04} - {P: 31.6 atm, A: 1.28e+27, b: -5.42, Ea: 2.538e+04} - {P: 31.6 atm, A: 289.0, b: 1.79, Ea: 1.124e+04} - {P: 100.0 atm, A: 1.71e+15, b: -1.8, Ea: 2.037e+04} - {P: 100.0 atm, A: 3.9e-07, b: 4.21, Ea: 7314.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + HO2 <=> C2H3OO # Reaction 381 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.99e+06, b: -1.02, Ea: 9152.0} - {P: 0.01 atm, A: 1.88e+26, b: -8.34, Ea: 9249.0} - {P: 0.1 atm, A: 6.02e+17, b: -3.82, Ea: 1.079e+04} - {P: 0.1 atm, A: 5.26e+129, b: -41.74, Ea: 3.593e+04} - {P: 0.316 atm, A: 2.47e+48, b: -12.82, Ea: 2.522e+04} - {P: 0.316 atm, A: 1.96e+18, b: -3.67, Ea: 1.048e+04} - {P: 1.0 atm, A: 4.06e+50, b: -13.07, Ea: 2.722e+04} - {P: 1.0 atm, A: 4.93e+21, b: -4.37, Ea: 1.222e+04} - {P: 3.16 atm, A: 9.08e+46, b: -11.57, Ea: 2.688e+04} - {P: 3.16 atm, A: 1.92e+22, b: -4.28, Ea: 1.308e+04} - {P: 10.0 atm, A: 4.6e+43, b: -10.24, Ea: 2.693e+04} - {P: 10.0 atm, A: 2.11e+21, b: -3.78, Ea: 1.338e+04} - {P: 31.6 atm, A: 5.61e+38, b: -8.49, Ea: 2.621e+04} - {P: 31.6 atm, A: 1.39e+20, b: -3.3, Ea: 1.341e+04} - {P: 100.0 atm, A: 2.53e+35, b: -7.26, Ea: 2.639e+04} - {P: 100.0 atm, A: 1.42e+19, b: -2.91, Ea: 1.342e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: H2CC + OH <=> CH2CO + H # Reaction 382 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \SUBSPECIES: H2CC =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: USC II !\Comment: WARNING - equation: H2CC + O2 <=> HCO + HCO # Reaction 383 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: FROM USCII/A.LASKIN, H.WANG CHEM. PHYS. LETT. 30(1999) 43-49 !\Comment: WARNING' - equation: H2CC + H <=> C2H2 + H # Reaction 384 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: USC II !\Comment: WARNING' - equation: C2H + O2 <=> CO2 + CHV # Reaction 385 rate-constant: {A: 2.17e+10, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: H2CC =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261(1996) 450, C2H+O2 !\Comment: WARNING - equation: C2H + O2 => CO + CO + H # Reaction 386 rate-constant: {A: 4.7e+13, b: -0.16, Ea: 0.0} note: '\Author: UB !\Ref: H. THIESEMANN, C.A. TAATJES, CHEM. PHYS. LETT. 270, 5-6(1997) 580-586 !\Comment: WARNING' - equation: C2H + O <=> CO + CHV # Reaction 387 rate-constant: {A: 6.2e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: OHV KATHROTIA ET AL. COMB & FLAME 2010 !\Comment: WARNING' - equation: C2H + O <=> CO + CH # Reaction 388 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI3.0 !\Comment: WARNING' - equation: C2 + H2 <=> C2H + H # Reaction 389 rate-constant: {A: 4.0e+05, b: 2.4, Ea: 1000.0} note: '\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING' - equation: C2H + CH4 <=> CH3 + C2H2 # Reaction 390 rate-constant: {A: 7.2e+12, b: 0.0, Ea: 976.0} note: '\Author: UB !\Ref: B.J. OPANSKY ET AL. J. PHYS. CHEM., 100(1996) 4888-4892 !\Comment: WARNING' - equation: C2 + M <=> C + C + M # Reaction 391 type: three-body rate-constant: {A: 1.5e+16, b: 0.0, Ea: 1.423e+05} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: T. KRUSE, P. ROTH, J. PHYS. CHEM. A, 101(1997) 2138-2146 !\Comment: WARNING - equation: C2 + O <=> C + CO # Reaction 392 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2 + OH <=> C2O + H # Reaction 393 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING' - equation: C2 + O2 <=> CO + CO # Reaction 394 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 980.0} note: '\Author: UB !\Ref: S.L. BAUGHUM, R.C. OLDENBORG, AMERICAN CHEM. SOC. SYMP. SER., 249, ED. T.M. SLOANE, WASHINGTON DC, 1984, 257-266 !\Comment: WARNING' - equation: C2O + M => C + CO + M # Reaction 395 type: three-body rate-constant: {A: 2.0e+15, b: 0.0, Ea: 4.42e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14 !\Comment: WARNING - equation: C2O + H <=> CH + CO # Reaction 396 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340 !\Comment: WARNING' - equation: C2O + O <=> CO + CO # Reaction 397 rate-constant: {A: 5.2e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340 !\Comment: WARNING' - equation: C2O + OH => CO + CO + H # Reaction 398 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2O + O2 => CO + CO + O # Reaction 399 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2600.0} note: '\Author: UB !\Ref: K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14 !\Comment: D.G. WILLIAMSON K.D. BAYES JACS 89' - equation: C2O + O2 <=> CO + CO2 # Reaction 400 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2600.0} note: '\Author: UB !\Ref: K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14 !\Comment: D.G. WILLIAMSON K.D. BAYES JACS 89' - equation: C2O + C <=> CO + C2 # Reaction 401 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14 !\Comment: WARNING' - equation: H + HCCOH <=> H2 + HCCO # Reaction 402 rate-constant: {A: 3.0e+07, b: 2.0, Ea: 1000.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C2O =========================================================================================================== =========================================================================================================== \SUBSPECIES: HCCOH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: OH + HCCOH <=> H2O + HCCO # Reaction 403 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H2OH <=> HCCOH + H # Reaction 404 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.04 atm, A: 4.4e+29, b: -6.153, Ea: 5.1383e+04} - {P: 1.0 atm, A: 1.1e+31, b: -6.153, Ea: 5.1383e+04} - {P: 10.0 atm, A: 1.5e+32, b: -6.168, Ea: 5.2239e+04} - {P: 100.0 atm, A: 5.5e+29, b: -5.057, Ea: 5.2377e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: HCCOH =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H2OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: W.-C. ING ET AL. FUEL PROC. TECH. 83, 1-3(2003) 111-145 !\Comment: WARNING - equation: C2H2OH + H <=> CH2CHO + H # Reaction 405 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING - equation: C2H2OH + H <=> HCCOH + H2 # Reaction 406 rate-constant: {A: 2.4088125e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: ESTIMATED BASED ON C2H3+H' - equation: C2H2OH + OH <=> HCCOH + H2O # Reaction 407 rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: C2H2OH + O <=> CHOCHO + H # Reaction 408 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING - equation: C2H2OH + O2 <=> CHOCHO + OH # Reaction 409 rate-constant: {A: 1.8e+12, b: 0.0, Ea: -187.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO2 ___________________________________________________________________________________________________________ \Author: SP !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H2OH + O2 <=> HOCHO + HCO # Reaction 410 duplicate: true rate-constant: {A: 1.278e+22, b: -2.871, Ea: 8251.3} note: '\Author: SP !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2OH + O2 <=> HOCHO + HCO # Reaction 411 duplicate: true rate-constant: {A: 5.895e+15, b: -1.195, Ea: 1190.5} note: '\Author: SP !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2OH + O2 => HOCHO + H + CO # Reaction 412 rate-constant: {A: 1.435e+22, b: -2.528, Ea: 2.03454e+04} note: '\Author: SP !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2OH + CH2O <=> C2H3OH + HCO # Reaction 413 rate-constant: {A: 5400.0, b: 2.81, Ea: 5860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C2H2OH + HCO <=> C2H3OH + CO # Reaction 414 rate-constant: {A: 9.033e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: BASE ON VINYL+RADICAL' - equation: C2H2OH + CH3 <=> HCCOH + CH4 # Reaction 415 rate-constant: {A: 2.05e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: BASE ON VINYL+RADICAL' - equation: CH3CHO (+M) <=> CH3 + HCO (+M) # Reaction 416 type: falloff low-P-rate-constant: {A: 1.144e+59, b: -11.3, Ea: 9.59125e+04} high-P-rate-constant: {A: 2.72e+22, b: -1.74, Ea: 8.6355e+04} Troe: {A: 0.183, T3: 462.0, T1: 1.6773e+05, T2: 1.58e+06} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H2OH =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH3CHO ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SIVARAMAKRISHNAN THE JOURNAL OF PHYSICAL CHEMISTRY A 28(2015) 7724-7733. !\Comment: WARNING - equation: CH3CHO <=> CH4 + CO # Reaction 417 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 5.124e+45, b: -9.85, Ea: 8.9018e+04} - {P: 0.1 atm, A: 1.438e+45, b: -9.65, Ea: 8.7925e+04} - {P: 1.0 atm, A: 1.867e+45, b: -9.43, Ea: 8.9415e+04} - {P: 10.0 atm, A: 1.639e+45, b: -9.1, Ea: 9.2793e+04} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN THE JOURNAL OF PHYSICAL CHEMISTRY A 28(2015) 7724-7733. !\Comment: WARNING' - equation: CH3CHO <=> CH2CO + H2 # Reaction 418 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 3.979e+44, b: -10.07, Ea: 8.7428e+04} - {P: 0.1 atm, A: 7.38e+44, b: -10.05, Ea: 8.8422e+04} - {P: 1.0 atm, A: 8.544e+44, b: -9.77, Ea: 9.0905e+04} - {P: 10.0 atm, A: 2.219e+45, b: -9.55, Ea: 9.4879e+04} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN THE JOURNAL OF PHYSICAL CHEMISTRY A 28(2015) 7724-7733. !\Comment: WARNING' - equation: CH3CHO + O2 <=> CH3CO + HO2 # Reaction 419 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3CHO + O <=> CH3CO + OH # Reaction 420 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING' - equation: CH3CHO + H <=> CH3CO + H2 # Reaction 421 rate-constant: {A: 6.9e+05, b: 2.4, Ea: 1905.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + H <=> CH2CHO + H2 # Reaction 422 rate-constant: {A: 1.05e+05, b: 2.5, Ea: 8041.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + OH <=> CH3CO + H2O # Reaction 423 rate-constant: {A: 2.8e+12, b: 0.0, Ea: -709.0} note: '\Author: SP !\Ref: S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480. !\Comment: WARNING' - equation: CH3CHO + OH <=> CH2CHO + H2O # Reaction 424 rate-constant: {A: 8.5e+13, b: 0.0, Ea: 5313.0} note: '\Author: SP !\Ref: S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480. !\Comment: WARNING' - equation: CH3CHO + HO2 <=> CH3CO + H2O2 # Reaction 425 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 1.6293e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + HO2 <=> CH2CHO + H2O2 # Reaction 426 rate-constant: {A: 1.1e+13, b: 0.0, Ea: 2.3248e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3 <=> CH3CO + CH4 # Reaction 427 rate-constant: {A: 7.08e-04, b: 4.58, Ea: 966.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3 <=> CH2CHO + CH4 # Reaction 428 rate-constant: {A: 1.437, b: 3.7, Ea: 8857.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + C2H3 <=> CH3CO + C2H4 # Reaction 429 rate-constant: {A: 16.5, b: 3.17, Ea: 9399.8} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: CH3CHO + CH3O2 <=> CH3CO + CH3O2H # Reaction 430 duplicate: true rate-constant: {A: 0.483, b: 3.94, Ea: 9500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3O2 <=> CH3CO + CH3O2H # Reaction 431 duplicate: true rate-constant: {A: 4.99e-06, b: 4.9756, Ea: 5268.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H # Reaction 432 duplicate: true rate-constant: {A: 8.23e-03, b: 4.2759, Ea: 1.6817e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3O2 <=> CH2CHO + CH3O2H # Reaction 433 duplicate: true rate-constant: {A: 7.08e-09, b: 5.6571, Ea: 1.1699e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3CO3 <=> CH2CHO + CH3CO3H # Reaction 434 duplicate: true rate-constant: {A: 2.54e-03, b: 4.3574, Ea: 1.3426e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3CO3 <=> CH2CHO + CH3CO3H # Reaction 435 duplicate: true rate-constant: {A: 3.6e-11, b: 6.2, Ea: 7350.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H # Reaction 436 duplicate: true rate-constant: {A: 1.9158, b: 3.6426, Ea: 5641.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H # Reaction 437 duplicate: true rate-constant: {A: 9.81e-04, b: 4.3201, Ea: 2636.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + OH <=> CH3 + HOCHO # Reaction 438 rate-constant: {A: 3.0e+15, b: -1.076, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TAYLOR ET AL. 1996 !\Comment: WARNING - equation: CH3CO (+M) <=> CH3 + CO (+M) # Reaction 439 type: falloff low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.46e+04} high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69e+04} Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} note: |- =========================================================================================================== \SUBSPECIES: CH3CO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. PHYS. CHEM. A 2006, 110, 5772-5781 !\Comment: WARNING - equation: CH2CO + H <=> CH3CO # Reaction 440 rate-constant: {A: 2.3e+08, b: 1.61, Ea: 2627.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CO + H <=> CH2CO + H2 # Reaction 441 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH_RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: CH3CO + O <=> CH2CO + OH # Reaction 442 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3CO + CH3 <=> CH2CO + CH4 # Reaction 443 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3CO + O2 <=> CH3CO3 # Reaction 444 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.08e+95, b: -27.336, Ea: 2.5141e+04} - {P: 0.1 atm, A: 1.21e+45, b: -11.733, Ea: 5358.3} - {P: 1.0 atm, A: 9.27e+68, b: -18.7, Ea: 1.67e+04} - {P: 1.0 atm, A: 6.18e+43, b: -11.0, Ea: 5690.0} - {P: 10.0 atm, A: 3.15e+59, b: -15.3, Ea: 1.46e+04} - {P: 10.0 atm, A: 2.46e+45, b: -11.4, Ea: 6410.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH2CO2 <=> CH2(S) + CO2 # Reaction 445 rate-constant: {A: 1.24e+11, b: -0.85, Ea: 1.6563e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3O <=> CH3CO + CH3OH # Reaction 446 duplicate: true rate-constant: {A: 1.69e+05, b: 2.0438, Ea: 2353.2} note: |- H2COCO#<=>CH2O+CO +1.21000000E+012 +0.00000000E+000 +3.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3CHO + CH3O <=> CH3CO + CH3OH # Reaction 447 duplicate: true rate-constant: {A: 9620.0, b: 2.5005, Ea: 158.95} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3O <=> CH2CHO + CH3OH # Reaction 448 duplicate: true rate-constant: {A: 26.502, b: 3.4519, Ea: 5873.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH3O <=> CH2CHO + CH3OH # Reaction 449 duplicate: true rate-constant: {A: 5.64e-06, b: 4.93, Ea: 627.69} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHO + HO2 => CO + CH2O + H2O # Reaction 450 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHO + HO2 => HCO + CH2O + OH # Reaction 451 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3OH (+M) <=> CH3CHO (+M) # Reaction 452 type: falloff low-P-rate-constant: {A: 2.87e+43, b: -8.12, Ea: 5.219849e+04} high-P-rate-constant: {A: 9.66e+23, b: -3.29, Ea: 5.998753e+04} Troe: {A: 0.5, T3: 863.0, T1: 320.0, T2: 1.0e+05} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3CO =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H3OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING - equation: C2H3OH + O2 <=> CH2CHO + HO2 # Reaction 453 rate-constant: {A: 5.31e+11, b: 0.21, Ea: 3.983e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING - equation: C2H3OH + O <=> CH2CHO + OH # Reaction 454 rate-constant: {A: 1.875e+06, b: 1.9, Ea: -860.0} note: '\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING' - equation: C2H3OH + H <=> CH2CHO + H2 # Reaction 455 rate-constant: {A: 1480.0, b: 3.077, Ea: 7220.0} note: '\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING' - equation: C2H3OH + OH <=> CH2CHO + H2O # Reaction 456 rate-constant: {A: 3.33e+09, b: 1.1, Ea: 540.5} note: '\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING' - equation: C2H3OH + CH3 <=> CH2CHO + CH4 # Reaction 457 rate-constant: {A: 2.03e-08, b: 5.9, Ea: 1052.0} note: '\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING' - equation: C2H3OH + CH3O2 <=> CH2CHO + CH3O2H # Reaction 458 rate-constant: {A: 3400.0, b: 2.5, Ea: 8922.0} note: '\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING' - equation: C2H3OH + H <=> C2H2OH + H2 # Reaction 459 rate-constant: {A: 2.47e+07, b: 2.03, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING' - equation: C2H3OH + H <=> PC2H4OH # Reaction 460 rate-constant: {A: 3.01e+08, b: 1.577, Ea: 3670.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING - equation: C2H3OH + HO2 <=> CH3CHO + HO2 # Reaction 461 rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6810.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483(2009) 25-29 !\Comment: WARNING - equation: CH2CHO <=> H + CH2CO # Reaction 462 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.39e+25, b: -4.8, Ea: 4.3424e+04} - {P: 0.025 atm, A: 2.48e+27, b: -5.23, Ea: 4.4304e+04} - {P: 0.1 atm, A: 2.37e+30, b: -5.86, Ea: 4.6114e+04} - {P: 1.0 atm, A: 1.32e+34, b: -6.57, Ea: 4.9454e+04} - {P: 10.0 atm, A: 3.46e+36, b: -6.92, Ea: 5.2979e+04} - {P: 100.0 atm, A: 1.18e+36, b: -6.48, Ea: 5.5171e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H3OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH2CHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: UB !\Ref: J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781 !\Comment: WARNING - equation: CH2CHO <=> CH3 + CO # Reaction 463 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.16e+30, b: -6.07, Ea: 4.1332e+04} - {P: 0.025 atm, A: 1.54e+31, b: -6.27, Ea: 4.2478e+04} - {P: 0.1 atm, A: 6.37e+32, b: -6.57, Ea: 4.4282e+04} - {P: 1.0 atm, A: 6.51e+34, b: -6.87, Ea: 4.7191e+04} - {P: 10.0 atm, A: 2.15e+35, b: -6.67, Ea: 4.9548e+04} - {P: 100.0 atm, A: 2.23e+33, b: -5.97, Ea: 5.0448e+04} note: '\Author: UB !\Ref: J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781 !\Comment: WARNING' - equation: CH2CHO + H <=> CH3 + HCO # Reaction 464 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.4865e+17, b: -0.903, Ea: 3023.5} - {P: 0.01 atm, A: 1.9331e+17, b: -0.935, Ea: 3119.8} - {P: 0.1 atm, A: 2.5358e+18, b: -1.243, Ea: 4061.8} - {P: 1.0 atm, A: 1.9282e+22, b: -2.3, Ea: 7692.7} - {P: 10.0 atm, A: 2.7876e+25, b: -3.1, Ea: 1.24544e+04} - {P: 100.0 atm, A: 7.4673e+20, b: -1.693, Ea: 1.34293e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+H<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING - equation: CH2CHO + H <=> H + CH3CO # Reaction 465 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.60192e+13, b: 0.05139, Ea: 4301.82} - {P: 0.01 atm, A: 4.63879e+13, b: 0.02101, Ea: 4392.213} - {P: 0.1 atm, A: 3.37344e+14, b: -0.21686, Ea: 5113.1929} - {P: 1.0 atm, A: 9.20824e+17, b: -1.15762, Ea: 8192.54} - {P: 10.0 atm, A: 1.58439e+22, b: -2.27331, Ea: 1.3260714e+04} - {P: 100.0 atm, A: 8.07038e+19, b: -1.50969, Ea: 1.5533928e+04} note: '\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING' - equation: CH2CHO + OH <=> CH2CO + H2O # Reaction 466 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING - equation: CH2CHO + OH <=> CH2OH + HCO # Reaction 467 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING' - equation: CH2CHO + O <=> CH2O + HCO # Reaction 468 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING - equation: CH2CHO + O2 <=> O2CH2CHO # Reaction 469 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.58e+77, b: -21.9, Ea: 1.935e+04} - {P: 0.1 atm, A: 3.88e+69, b: -18.84, Ea: 1.924e+04} - {P: 1.0 atm, A: 7.8e+59, b: -15.4, Ea: 1.765e+04} - {P: 10.0 atm, A: 3.05e+50, b: -12.2, Ea: 1.563e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING - equation: CH2CHO + O2 <=> CH2CO + HO2 # Reaction 470 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88e+05, b: 2.37, Ea: 2.373e+04} - {P: 0.1 atm, A: 1.88e+05, b: 2.37, Ea: 2.737e+04} - {P: 1.0 atm, A: 2.51e+05, b: 2.33, Ea: 2.38e+04} - {P: 10.0 atm, A: 7.05e+07, b: 1.63, Ea: 2.529e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: CH2CHO + O2 => CH2O + CO + OH # Reaction 471 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.68e+17, b: -1.84, Ea: 6530.0} - {P: 0.1 atm, A: 1.52e+20, b: -2.58, Ea: 8980.0} - {P: 1.0 atm, A: 1.65e+19, b: -2.22, Ea: 1.034e+04} - {P: 10.0 atm, A: 8.953e+13, b: -0.6, Ea: 1.012e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: CH2CHO + O2 <=> HO2CH2CO # Reaction 472 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.64e+65, b: -21.87, Ea: 1.902e+04} - {P: 0.1 atm, A: 3.64e+58, b: -19.0, Ea: 1.909e+04} - {P: 1.0 atm, A: 6.65e+48, b: -15.55, Ea: 1.746e+04} - {P: 10.0 atm, A: 4.8e+38, b: -12.14, Ea: 1.496e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: O2CH2CHO <=> HO2CH2CO # Reaction 473 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.27e+30, b: -6.65, Ea: 2.45e+04} - {P: 0.1 atm, A: 1.73e+26, b: -4.99, Ea: 2.376e+04} - {P: 1.0 atm, A: 9.03e+19, b: -2.92, Ea: 2.217e+04} - {P: 10.0 atm, A: 1.43e+16, b: -1.67, Ea: 2.121e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: O2CH2CHO <=> CH2CO + HO2 # Reaction 474 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.05e+40, b: -13.31, Ea: 5.215e+04} - {P: 0.1 atm, A: 5.72e+45, b: -14.0, Ea: 5.22e+04} - {P: 1.0 atm, A: 4.16e+55, b: -15.76, Ea: 5.508e+04} - {P: 10.0 atm, A: 1.12e+61, b: -16.04, Ea: 6.001e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: HO2CH2CO => CO + CH2O + OH # Reaction 475 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.36e+17, b: -2.95, Ea: 8100.0} - {P: 0.1 atm, A: 2.38e+18, b: -2.95, Ea: 8100.0} - {P: 1.0 atm, A: 2.51e+19, b: -2.95, Ea: 8110.0} - {P: 10.0 atm, A: 4.16e+20, b: -3.02, Ea: 8240.0} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: HO2CH2CO <=> CH2CO + HO2 # Reaction 476 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.12e+07, b: -3.76, Ea: 2.168e+04} - {P: 0.1 atm, A: 1.1e+08, b: -3.76, Ea: 2.168e+04} - {P: 1.0 atm, A: 9.2e+08, b: -3.73, Ea: 2.163e+04} - {P: 10.0 atm, A: 2.09e+09, b: -3.55, Ea: 2.122e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: CH3CO3H (+M) <=> CH3CO2 + OH (+M) # Reaction 477 type: falloff low-P-rate-constant: {A: 1.71128e+43, b: -7.502, Ea: 4.6756097e+04} high-P-rate-constant: {A: 1.82237e+20, b: -1.153, Ea: 4.425049e+04} Troe: {A: 0.8375, T3: 3.6562e+04, T1: 498.8, T2: 9990.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH2CHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH3CO3H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3CO3 + CH2O <=> CH3CO3H + HCO # Reaction 478 rate-constant: {A: 1.99e+12, b: 0.0, Ea: 1.166e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO CH3O2+CH2O !\Comment: WARNING - equation: CH3CO3 + C2H6 <=> CH3CO3H + C2H5 # Reaction 479 rate-constant: {A: 101.0, b: 3.37, Ea: 9640.0} note: '\Author: WARNING !\Ref: ANALOGY TO CH3O2+CH2O !\Comment: WARNING' - equation: CH3CO3 + HO2 <=> CH3CO3H + O2 # Reaction 480 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: CH3CO3 + H2O2 <=> CH3CO3H + HO2 # Reaction 481 rate-constant: {A: 2.41e+12, b: 0.0, Ea: 9936.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING' - equation: CH3CO3 + CH4 <=> CH3CO3H + CH3 # Reaction 482 rate-constant: {A: 72.6, b: 3.6, Ea: 1.42e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: CH3CO2 + M <=> CH3 + CO2 + M # Reaction 483 type: three-body rate-constant: {A: 4.4e+15, b: 0.0, Ea: 1.05e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO CH3CO<=>CH3+CO !\Comment: WARNING - equation: CH2 + CO (+M) <=> CH2CO (+M) # Reaction 484 type: falloff low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4510.0} Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} efficiencies: {AR: 0.7, HE: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3CO3H =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH3CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH2CO ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: HPL CORRECTED TO USCII VALUE - equation: CH2CO + H <=> HCCO + H2 # Reaction 485 rate-constant: {A: 1.401e+15, b: -0.171, Ea: 8783.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WKM(SEE COMMENTS AT BEGINNING OF FILE 15 / 09 / 2011 !\Comment: WARNING - equation: CH2CO + OH => HCCO + H2O # Reaction 486 duplicate: true rate-constant: {A: 3.93e+04, b: 2.45, Ea: 4524.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + OH => HCCO + H2O # Reaction 487 duplicate: true rate-constant: {A: 260.0, b: 2.7, Ea: 1279.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + OH <=> CH2OH + CO # Reaction 488 duplicate: true rate-constant: {A: 3.5e+07, b: 1.41, Ea: -1249.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + OH <=> CH2OH + CO # Reaction 489 duplicate: true rate-constant: {A: 4.09e+06, b: 1.76, Ea: 2088.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + OH => CH3 + CO2 # Reaction 490 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 1.17e+12, b: -0.11, Ea: 36.7} - {P: 0.0001 atm, A: 3.61e-15, b: -15.54, Ea: -9.058e+04} - {P: 0.001 atm, A: 1.17e+12, b: -0.11, Ea: 36.4} - {P: 0.001 atm, A: 2.81e-07, b: -0.8, Ea: -2.658e+04} - {P: 0.01 atm, A: 1.54e+12, b: -0.15, Ea: 133.4} - {P: 0.01 atm, A: 1.34e-08, b: -0.62, Ea: -2.788e+04} - {P: 1.0 atm, A: 2.7e+25, b: -3.95, Ea: 9988.0} - {P: 1.0 atm, A: 3.06e+08, b: 0.91, Ea: 374.8} - {P: 10.0 atm, A: 4.64e+23, b: -3.26, Ea: 1.29e+04} - {P: 10.0 atm, A: 3.92e+05, b: 1.68, Ea: 431.6} - {P: 20.0 atm, A: 4.58e+22, b: -2.93, Ea: 1.361e+04} - {P: 20.0 atm, A: 4.22e+04, b: 1.93, Ea: 348.5} - {P: 50.0 atm, A: 1.7e+22, b: -2.76, Ea: 1.525e+04} - {P: 50.0 atm, A: 990.0, b: 2.38, Ea: 196.4} - {P: 100.0 atm, A: 9.59e+21, b: -2.66, Ea: 1.667e+04} - {P: 100.0 atm, A: 26.7, b: 2.83, Ea: 3.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + OH => CH2COOH # Reaction 491 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 4.32e-12, b: -4.31, Ea: -5.215e+04} - {P: 0.0001 atm, A: 1.55e+39, b: -10.42, Ea: 1.546e+04} - {P: 0.001 atm, A: 2.17e+30, b: -7.46, Ea: 6325.0} - {P: 0.001 atm, A: 1.1e+26, b: -6.52, Ea: 2253.0} - {P: 0.01 atm, A: 3.6e+40, b: -9.9, Ea: 9611.0} - {P: 0.01 atm, A: 3.69e+33, b: -8.17, Ea: 3450.0} - {P: 1.0 atm, A: 7.99e+39, b: -8.61, Ea: 1.269e+04} - {P: 1.0 atm, A: 7.01e+27, b: -5.5, Ea: 3350.0} - {P: 10.0 atm, A: 4.4e+37, b: -7.57, Ea: 1.467e+04} - {P: 10.0 atm, A: 1.34e+22, b: -3.48, Ea: 2325.0} - {P: 20.0 atm, A: 4.54e+36, b: -7.19, Ea: 1.514e+04} - {P: 20.0 atm, A: 3.63e+20, b: -2.94, Ea: 2011.0} - {P: 50.0 atm, A: 1.64e+35, b: -6.66, Ea: 1.572e+04} - {P: 50.0 atm, A: 6.51e+18, b: -2.34, Ea: 1657.0} - {P: 100.0 atm, A: 6.97e+33, b: -6.19, Ea: 1.597e+04} - {P: 100.0 atm, A: 2.2e+17, b: -1.85, Ea: 1331.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COOH => CH3 + CO2 # Reaction 492 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 2.32e-03, b: 3.86, Ea: 2.191e+04} - {P: 1.0 atm, A: 2.21e-31, b: -1.24, Ea: -3.636e+04} - {P: 10.0 atm, A: 1.47e-65, b: 20.37, Ea: -9836.0} - {P: 10.0 atm, A: 4.2e+23, b: -3.49, Ea: 3.935e+04} - {P: 20.0 atm, A: 1.47e+33, b: -6.1, Ea: 4.741e+04} - {P: 20.0 atm, A: 5.22e+15, b: -1.57, Ea: 3.289e+04} - {P: 50.0 atm, A: 1.36e+32, b: -5.74, Ea: 4.774e+04} - {P: 50.0 atm, A: 2.77e+14, b: -1.13, Ea: 3.262e+04} - {P: 100.0 atm, A: 2.37e+30, b: -5.2, Ea: 4.715e+04} - {P: 100.0 atm, A: 6.78e+13, b: -0.93, Ea: 3.248e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COOH => CH2CO + OH # Reaction 493 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0001 atm, A: 1.41e-04, b: -5.95, Ea: -2914.0} - {P: 0.0001 atm, A: 7.47e+46, b: -12.08, Ea: 6.491e+04} - {P: 0.001 atm, A: 1.02e+37, b: -8.84, Ea: 5.482e+04} - {P: 0.001 atm, A: 1.62e+30, b: -7.25, Ea: 5.004e+04} - {P: 0.01 atm, A: 1.32e+53, b: -13.12, Ea: 6.079e+04} - {P: 0.01 atm, A: 5.96e+35, b: -8.05, Ea: 5.136e+04} - {P: 1.0 atm, A: 2.89e+51, b: -11.47, Ea: 6.364e+04} - {P: 1.0 atm, A: 2.65e+31, b: -5.84, Ea: 5.156e+04} - {P: 10.0 atm, A: 6.2e+45, b: -9.43, Ea: 6.354e+04} - {P: 10.0 atm, A: 6.53e+28, b: -4.89, Ea: 5.12e+04} - {P: 20.0 atm, A: 2.08e+44, b: -8.92, Ea: 6.359e+04} - {P: 20.0 atm, A: 4.71e+27, b: -4.49, Ea: 5.098e+04} - {P: 50.0 atm, A: 1.36e+42, b: -8.18, Ea: 6.347e+04} - {P: 50.0 atm, A: 1.34e+26, b: -3.95, Ea: 5.068e+04} - {P: 100.0 atm, A: 1.77e+40, b: -7.57, Ea: 6.317e+04} - {P: 100.0 atm, A: 1.25e+25, b: -3.6, Ea: 5.046e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + H <=> CH3 + CO # Reaction 494 rate-constant: {A: 7.8e+08, b: 1.45, Ea: 2780.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH + CH2O <=> H + CH2CO # Reaction 495 rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} note: '\Author: WARNING !\Ref: REG 2.11 !\Comment: WARNING' - equation: O2 + CH2CO => CO2 + CH2O # Reaction 496 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 3.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + CH2CO => OH + CO + HCO # Reaction 497 rate-constant: {A: 3.0e+14, b: 0.0, Ea: 4.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + CH2CO => HO2 + HCCO # Reaction 498 rate-constant: {A: 1.36e+07, b: 2.0, Ea: 5.452643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + O <=> HCCO + OH # Reaction 499 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WKM ESTIMATE, LLNL !\Comment: WARNING - equation: CH2CO + O <=> CO2 + CH2 # Reaction 500 rate-constant: {A: 1.8e+12, b: 0.0, Ea: 1350.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + CH2(S) <=> C2H4 + CO # Reaction 501 rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT - equation: CH2CO + CH3 <=> C2H5 + CO # Reaction 502 rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9468.0} note: '\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT' - equation: CH + CO (+M) <=> HCCO (+M) # Reaction 503 type: falloff low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} efficiencies: {AR: 0.7, CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- =========================================================================================================== \SUBSPECIES: HCCO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: UB !\Ref: GRI3.0 !\Comment: WARNING - equation: HCCO + O2 => OH + CO + CO # Reaction 504 rate-constant: {A: 1.91e+11, b: -0.02, Ea: 1020.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING - equation: HCCO + O2 => CO2 + CO + H # Reaction 505 rate-constant: {A: 4.78e+12, b: -0.142, Ea: 1150.0} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING' - equation: HCCO + O2 => HCO + CO + O # Reaction 506 rate-constant: {A: 218.0, b: 2.692, Ea: 3541.0} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING' - equation: HCCO + OH <=> CO + HCOH # Reaction 507 rate-constant: {A: 1.5e+14, b: -0.0575, Ea: 260.77} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897 !\Comment: WARNING - equation: HCCO + O => H + CO + CO # Reaction 508 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT - equation: HCCO + CH <=> CO + C2H2 # Reaction 509 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: GRI3.0 !\Comment: WARNING' - equation: HCCO + CH2 <=> C2H3 + CO # Reaction 510 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: HCCO + H <=> CH2(S) + CO # Reaction 511 rate-constant: {A: 1.02e+14, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: GLASS ET AL. J.PHYS.CHEM.A, 104(2000) 8360-8367 !\Comment: WARNING' - equation: HCCO + HCCO => C2H2 + CO + CO # Reaction 512 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H5OH <=> C2H4 + H2O # Reaction 513 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.41e+59, b: -14.2, Ea: 8.36726e+04} - {P: 0.01 atm, A: 2.62e+57, b: -13.3, Ea: 8.52622e+04} - {P: 0.1 atm, A: 1.65e+52, b: -11.5, Ea: 8.47456e+04} - {P: 1.0 atm, A: 5.23e+43, b: -8.9, Ea: 8.15067e+04} - {P: 10.0 atm, A: 4.59e+32, b: -5.6, Ea: 7.60624e+04} - {P: 100.0 atm, A: 3.84e+20, b: -2.06, Ea: 6.94655e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: HCCO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH2CO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H5OH \MECHCOMMENTS: KPS, 30 / 07 / 2015,LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL / P-DEPENDENT KINETICS ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING - equation: C2H5OH <=> CH3 + CH2OH # Reaction 514 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.2e+54, b: -12.9, Ea: 1.000057e+05} - {P: 0.01 atm, A: 5.18e+59, b: -14.0, Ea: 9.99064e+04} - {P: 0.1 atm, A: 1.62e+66, b: -15.3, Ea: 1.053905e+05} - {P: 1.0 atm, A: 5.55e+64, b: -14.5, Ea: 1.06183e+05} - {P: 10.0 atm, A: 1.55e+58, b: -12.3, Ea: 1.05768e+05} - {P: 100.0 atm, A: 1.78e+47, b: -8.96, Ea: 1.010588e+05} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH <=> C2H5 + OH # Reaction 515 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.1e+46, b: -11.3, Ea: 1.110534e+05} - {P: 0.01 atm, A: 1.86e+56, b: -13.5, Ea: 1.072384e+05} - {P: 0.1 atm, A: 4.65e+63, b: -15.0, Ea: 1.096228e+05} - {P: 1.0 atm, A: 4.46e+65, b: -14.9, Ea: 1.12345e+05} - {P: 10.0 atm, A: 2.79e+61, b: -13.4, Ea: 1.130802e+05} - {P: 100.0 atm, A: 6.17e+51, b: -10.3, Ea: 1.099407e+05} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH + O <=> C2H5O + OH # Reaction 516 rate-constant: {A: 1.46e-03, b: 4.73, Ea: 1727.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING - equation: C2H5OH + OH <=> C2H5O + H2O # Reaction 517 rate-constant: {A: 5.81e-03, b: 4.28, Ea: -3560.0} note: '\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW REACTOR' - equation: C2H5OH + H <=> C2H5O + H2 # Reaction 518 rate-constant: {A: 945.0, b: 3.14, Ea: 8701.1} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH + HO2 <=> C2H5O + H2O2 # Reaction 519 rate-constant: {A: 6.47e-07, b: 5.3, Ea: 1.05331e+04} note: '\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING' - equation: C2H5OH + CH3 <=> C2H5O + CH4 # Reaction 520 rate-constant: {A: 2.035, b: 3.57, Ea: 7721.0} note: '\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING' - equation: C2H5OH + CH3O2 <=> C2H5O + CH3O2H # Reaction 521 rate-constant: {A: 3.236e-07, b: 5.3, Ea: 1.05331e+04} note: '\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING' - equation: C2H5OH + O2 <=> SC2H4OH + HO2 # Reaction 522 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5.015e+04} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH + O <=> SC2H4OH + OH # Reaction 523 rate-constant: {A: 1.45e+05, b: 2.47, Ea: 876.0} note: '\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING' - equation: C2H5OH + H <=> SC2H4OH + H2 # Reaction 524 rate-constant: {A: 8.79e+04, b: 2.68, Ea: 2910.0} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH + OH <=> SC2H4OH + H2O # Reaction 525 rate-constant: {A: 7.52e+04, b: 2.49, Ea: -1474.1} note: '\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW REACTOR' - equation: C2H5OH + HO2 <=> SC2H4OH + H2O2 # Reaction 526 rate-constant: {A: 2.8e-05, b: 5.26, Ea: 7967.907} note: |- C2H5OH+HO2<=>SC2H4OH+H2O2 +2.99510000E-007 +6.00000000E+000 +9.00000000E+003 !\Author: WARNING !\Ref: ACCHEN RATE !\Comment: C2H5OH+HO2<=>SC2H4OH+H2O2 +2.45000000E-005 +5.26000000E+000 +7.47510000E+003 !\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING \ Ref: Zhou et al.Int J Chem Kinet 44: 155-164, 2012!\Comment: Ea-300 cal/mol - equation: C2H5OH + CH3 <=> SC2H4OH + CH4 # Reaction 527 rate-constant: {A: 19.93, b: 3.37, Ea: 7634.0} note: '\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING' - equation: C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H # Reaction 528 rate-constant: {A: 1.225e-05, b: 5.26, Ea: 7475.1} note: '\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING' - equation: C2H5OH + C2H5 <=> SC2H4OH + C2H6 # Reaction 529 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: C2H5OH + O2 <=> PC2H4OH + HO2 # Reaction 530 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH + O <=> PC2H4OH + OH # Reaction 531 rate-constant: {A: 969.0, b: 3.23, Ea: 4658.0} note: '\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING' - equation: C2H5OH + H <=> PC2H4OH + H2 # Reaction 532 rate-constant: {A: 5.31e+04, b: 2.81, Ea: 7490.0} note: '\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING' - equation: C2H5OH + OH <=> PC2H4OH + H2O # Reaction 533 rate-constant: {A: 3760.0, b: 2.78, Ea: -1810.2} note: '\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW RE' - equation: C2H5OH + HO2 <=> PC2H4OH + H2O2 # Reaction 534 rate-constant: {A: 0.03986, b: 4.3, Ea: 1.5333e+04} note: '\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING' - equation: C2H5OH + CH3 <=> PC2H4OH + CH4 # Reaction 535 rate-constant: {A: 330.0, b: 3.3, Ea: 1.229e+04} note: '\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING' - equation: C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H # Reaction 536 rate-constant: {A: 0.01995, b: 4.3, Ea: 1.5333e+04} note: '\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING' - equation: C2H5OH + C2H5 <=> PC2H4OH + C2H6 # Reaction 537 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: 1 / 2 OF C4H10+C2H5 !\Comment: WARNING' - equation: SC2H4OH (+M) <=> CH3CHO + H (+M) # Reaction 538 type: falloff low-P-rate-constant: {A: 1.8e+16, b: 0.0, Ea: 2.0782e+04} high-P-rate-constant: {A: 6.2e+09, b: 1.31, Ea: 3.3778e+04} Troe: {A: 0.187, T3: 65.2, T1: 2568.0, T2: 4.1226e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING - equation: SC2H4OH (+M) <=> C2H3OH + H (+M) # Reaction 539 type: falloff low-P-rate-constant: {A: 8.2e+14, b: 0.0, Ea: 2.1517e+04} high-P-rate-constant: {A: 6.4e+09, b: 1.33, Ea: 3.5974e+04} Troe: {A: 0.473, T3: 10.0, T1: 2218.0, T2: 2615.0} note: '\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING' - equation: SC2H4OH (+M) <=> CH3 + CH2O (+M) # Reaction 540 type: falloff low-P-rate-constant: {A: 5.9e+15, b: 0.0, Ea: 2.1333e+04} high-P-rate-constant: {A: 2.2e+09, b: 1.18, Ea: 3.3987e+04} Troe: {A: 0.124, T3: 1.0, T1: 1729.0, T2: 5.0e+04} note: '\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING' - equation: CH3CHO + H <=> C2H5O # Reaction 541 rate-constant: {A: 4.61e+07, b: 1.71, Ea: 7090.0} note: '\Author: WARNING !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING' - equation: C2H5O (+M) <=> CH3 + CH2O (+M) # Reaction 542 type: falloff low-P-rate-constant: {A: 4.7e+25, b: -3.0, Ea: 1.6532e+04} high-P-rate-constant: {A: 6.3e+10, b: 0.93, Ea: 1.7098e+04} Troe: {A: 0.426, T3: 0.3, T1: 2278.0, T2: 1.0e+05} note: '\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING' - equation: C2H5O + O2 <=> CH3CHO + HO2 # Reaction 543 rate-constant: {A: 4.28e+10, b: 0.0, Ea: 1097.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: HARTMANN ET AL. 1990 !\Comment: WARNING - equation: O2C2H4OH <=> PC2H4OH + O2 # Reaction 544 rate-constant: {A: 3.9e+16, b: -1.0, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: BASED ON C3H6OH+O2 REACTION !\Comment: WARNING' - equation: SC2H4OH + O2 <=> CH3CHO + HO2 # Reaction 545 rate-constant: {A: 5.26e+17, b: -1.638, Ea: 869.0} note: '\Author: WARNING !\Ref: DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING' - equation: SC2H4OH + O2 <=> C2H3OH + HO2 # Reaction 546 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 512.0, b: 2.496, Ea: -414.0} - {P: 0.1 atm, A: 533.0, b: 2.49, Ea: -402.0} - {P: 1.0 atm, A: 762.0, b: 2.446, Ea: -296.0} - {P: 10.0 atm, A: 8920.0, b: 2.146, Ea: 470.0} - {P: 100.0 atm, A: 4.38e+05, b: 1.699, Ea: 2330.0} note: '\Author: WARNING !\Ref: DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING' - equation: O2C2H4OH => OH + CH2O + CH2O # Reaction 547 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 5.6e+13, b: -1.9, Ea: 1.4338e+04} - {P: 0.1 atm, A: 2.2e+14, b: -1.92, Ea: 1.487e+04} - {P: 1.0 atm, A: 2.0e+15, b: -2.03, Ea: 1.5913e+04} - {P: 10.0 atm, A: 5.0e+16, b: -2.26, Ea: 1.7552e+04} - {P: 100.0 atm, A: 3.8e+18, b: -2.6, Ea: 1.9972e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: ZADOR J FERNANDES RX GEORGIEVSKII Y MELONI G TAATJES CA MILLER JA PROC COMBUST INST 2009 32 271-277 !\Comment: WARNING - equation: O2C2H4OH <=> C2H3OH + HO2 # Reaction 548 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 2.0e+09, b: -1.01, Ea: 1.316e+04} - {P: 0.1 atm, A: 2.1e+09, b: -0.81, Ea: 1.3598e+04} - {P: 1.0 atm, A: 1.4e+10, b: -0.78, Ea: 1.4836e+04} - {P: 10.0 atm, A: 8.5e+11, b: -1.01, Ea: 1.7045e+04} - {P: 100.0 atm, A: 5.8e+14, b: -1.51, Ea: 2.0561e+04} note: '\Author: SP !\Ref: ZADOR J FERNANDES RX GEORGIEVSKII Y MELONI G TAATJES CA MILLER JA PROC COMBUST INST 2009 32 271-277 !\Comment: WARNING' - equation: CH3OCH3 (+M) <=> CH3 + CH3O (+M) # Reaction 549 type: falloff low-P-rate-constant: {A: 1.72e+59, b: -11.4, Ea: 9.32956e+04} high-P-rate-constant: {A: 2.33e+19, b: -0.661, Ea: 8.4139e+04} Troe: {A: 1.0, T3: 1.0e-30, T1: 880.0} efficiencies: {N2: 1.5, CO: 2.25, H2: 3.0, CH4: 3.0, CO2: 3.0, C2H6: 4.5, CH3OCH3: 5.0, H2O: 9.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H5OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH3OCH3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J.V. MICHAEL, A.F. WAGNER, R. DAWES, A.W. JASPER, L.B. HARDING, Y. GEORGIEVSKII, S.J. KLIPPENSTEIN, COMBUSTION AND FLAME, 158(2011) 61 !\Comment: WARNING - equation: CH3OCH3 + OH <=> CH3OCH2 + H2O # Reaction 550 rate-constant: {A: 9.35e+05, b: 2.29, Ea: -780.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING - equation: CH3OCH3 + H <=> CH3OCH2 + H2 # Reaction 551 rate-constant: {A: 7.721e+06, b: 2.09, Ea: 3384.0} note: '\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING' - equation: CH3OCH3 + O <=> CH3OCH2 + OH # Reaction 552 rate-constant: {A: 7.75e+08, b: 1.36, Ea: 2250.0} note: '\Author: WARNING !\Ref: CURRAN 08 NIST FIT !\Comment: WARNING' - equation: CH3OCH3 + HO2 <=> CH3OCH2 + H2O2 # Reaction 553 rate-constant: {A: 3.17e-03, b: 4.64, Ea: 1.0556e+04} note: '\Author: WARNING !\Ref: J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118(2014) 1300-1308. !\Comment: WARNING' - equation: CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H # Reaction 554 rate-constant: {A: 1.268e-03, b: 4.64, Ea: 1.0556e+04} note: '\Author: WARNING !\Ref: J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118(2014) 1300-1308. !\Comment: WARNING' - equation: CH3OCH3 + CH3 <=> CH3OCH2 + CH4 # Reaction 555 rate-constant: {A: 4.59, b: 3.78, Ea: 9694.0} note: '\Author: KPS, RESTORED TO ORIGINAL TRANTER RATE CONSTANT, 30 / 05 / 2016 !\Ref: R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116(2012) 7287-7292. !\Comment: (A-FACTOR - 3.0)' - equation: CH3OCH3 + O2 <=> CH3OCH2 + HO2 # Reaction 556 rate-constant: {A: 4.1e+13, b: 0.0, Ea: 4.491e+04} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH # Reaction 557 rate-constant: {A: 6.02e+11, b: 0.0, Ea: 4074.0} note: '\Author: WARNING !\Ref: ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H # Reaction 558 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.769e+04} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO # Reaction 559 rate-constant: {A: 4.425e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO # Reaction 560 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.769e+04} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH2 + CH2O <=> CH3OCH3 + HCO # Reaction 561 rate-constant: {A: 5490.0, b: 2.8, Ea: 5862.0} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO # Reaction 562 rate-constant: {A: 1.26e+12, b: 0.0, Ea: 8499.0} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH3 + CH2OCHO <=> CH3OCH2 + CH3OCHO # Reaction 563 rate-constant: {A: 8.866e-03, b: 4.368, Ea: 13.235} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCH3 + CH3OCO <=> CH3OCH2 + CH3OCHO # Reaction 564 rate-constant: {A: 1.812e+04, b: 2.75, Ea: 17.53} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCH2 + CH3O <=> CH3OCH3 + CH2O # Reaction 565 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH_RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING - equation: CH3OCH2 <=> CH3 + CH2O # Reaction 566 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.494e+23, b: -4.5152, Ea: 2.52361e+04} - {P: 0.1 atm, A: 6.921e+28, b: -5.7271, Ea: 2.74949e+04} - {P: 1.0 atm, A: 4.229e+29, b: -5.6103, Ea: 2.88983e+04} - {P: 10.0 atm, A: 6.608e+27, b: -4.7073, Ea: 2.97352e+04} - {P: 100.0 atm, A: 2.659e+29, b: -4.9358, Ea: 3.17855e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: KPS - equation: CH3OCH2 + O2 <=> CH3OCH2O2 # Reaction 567 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.12e+18, b: -3.37, Ea: -4294.0} - {P: 0.01 atm, A: 1.33e+21, b: -3.95, Ea: -2615.0} - {P: 1.0 atm, A: 1.13e+28, b: -5.24, Ea: 4088.0} - {P: 2.0 atm, A: 3.91e+27, b: -5.0, Ea: 4512.0} - {P: 10.0 atm, A: 2.75e+24, b: -3.87, Ea: 4290.0} - {P: 20.0 atm, A: 2.97e+22, b: -3.23, Ea: 3781.0} - {P: 50.0 atm, A: 5.19e+19, b: -2.35, Ea: 2908.0} - {P: 100.0 atm, A: 5.43e+17, b: -1.73, Ea: 2210.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. - equation: CH3OCH2 + O2 <=> CH2OCH2O2H # Reaction 568 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.08e+20, b: -4.39, Ea: 469.0} - {P: 0.01 atm, A: 5.47e+23, b: -4.96, Ea: 2183.0} - {P: 1.0 atm, A: 2.81e+28, b: -5.63, Ea: 7848.0} - {P: 2.0 atm, A: 5.19e+27, b: -5.33, Ea: 8144.0} - {P: 10.0 atm, A: 9.67e+24, b: -4.36, Ea: 8417.0} - {P: 20.0 atm, A: 4.08e+23, b: -3.9, Ea: 8494.0} - {P: 50.0 atm, A: 5.08e+21, b: -3.28, Ea: 8585.0} - {P: 100.0 atm, A: 1.62e+20, b: -2.81, Ea: 8619.0} note: '\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L.' - equation: CH3OCH2 + O2 => CH2O + CH2O + OH # Reaction 569 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.01e+21, b: -3.18, Ea: 3067.0} - {P: 0.01 atm, A: 1.73e+23, b: -3.55, Ea: 4050.0} - {P: 1.0 atm, A: 2.04e+31, b: -5.76, Ea: 1.1594e+04} - {P: 2.0 atm, A: 5.99e+31, b: -5.87, Ea: 1.271e+04} - {P: 10.0 atm, A: 9.39e+30, b: -5.59, Ea: 1.4517e+04} - {P: 20.0 atm, A: 1.09e+30, b: -5.3, Ea: 1.5051e+04} - {P: 50.0 atm, A: 3.58e+28, b: -4.88, Ea: 1.5664e+04} - {P: 100.0 atm, A: 2.41e+27, b: -4.55, Ea: 1.6107e+04} note: '\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L.' - equation: CH3OCH2O2 => CH2O + CH2O + OH # Reaction 570 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.06e+36, b: -8.32, Ea: 3.3415e+04} - {P: 0.01 atm, A: 2.07e+39, b: -8.86, Ea: 3.5842e+04} - {P: 1.0 atm, A: 1.12e+40, b: -8.42, Ea: 3.9835e+04} - {P: 2.0 atm, A: 9.72e+38, b: -8.04, Ea: 3.9923e+04} - {P: 10.0 atm, A: 6.28e+35, b: -6.97, Ea: 3.99e+04} - {P: 20.0 atm, A: 1.6e+34, b: -6.46, Ea: 3.985e+04} - {P: 50.0 atm, A: 8.32e+31, b: -5.75, Ea: 3.9719e+04} - {P: 100.0 atm, A: 1.22e+30, b: -5.2, Ea: 3.9549e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. - equation: CH3OCH2O2 <=> CH2OCH2O2H # Reaction 571 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.94e+29, b: -6.99, Ea: 2.2446e+04} - {P: 0.01 atm, A: 4.07e+27, b: -6.16, Ea: 2.1619e+04} - {P: 1.0 atm, A: 2.52e+25, b: -4.76, Ea: 2.2691e+04} - {P: 2.0 atm, A: 5.97e+24, b: -4.48, Ea: 2.2868e+04} - {P: 10.0 atm, A: 4.44e+21, b: -3.38, Ea: 2.2386e+04} - {P: 20.0 atm, A: 4.52e+19, b: -2.74, Ea: 2.1803e+04} - {P: 50.0 atm, A: 5.72e+16, b: -1.82, Ea: 2.0829e+04} - {P: 100.0 atm, A: 3.7e+14, b: -1.13, Ea: 2.0034e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. - equation: CH2OCH2O2H => CH2O + CH2O + OH # Reaction 572 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.66e+23, b: -4.53, Ea: 2.2243e+04} - {P: 0.01 atm, A: 5.3e+25, b: -4.93, Ea: 2.4158e+04} - {P: 1.0 atm, A: 7.81e+22, b: -3.5, Ea: 2.3156e+04} - {P: 2.0 atm, A: 4.98e+22, b: -3.35, Ea: 2.3062e+04} - {P: 10.0 atm, A: 8.46e+22, b: -3.22, Ea: 2.3559e+04} - {P: 20.0 atm, A: 9.09e+22, b: -3.14, Ea: 2.3899e+04} - {P: 50.0 atm, A: 4.59e+22, b: -2.94, Ea: 2.4262e+04} - {P: 100.0 atm, A: 1.4e+22, b: -2.72, Ea: 2.4407e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. - equation: CH2OCH2O2H + O2 <=> O2CH2OCH2O2H # Reaction 573 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.42e+12, b: -1.68, Ea: -4998.0} - {P: 0.01 atm, A: 8.16e+16, b: -2.5, Ea: -2753.0} - {P: 1.0 atm, A: 1.06e+22, b: -3.3, Ea: 3389.0} - {P: 2.0 atm, A: 3.48e+20, b: -2.79, Ea: 3131.0} - {P: 10.0 atm, A: 2.86e+16, b: -1.48, Ea: 1873.0} - {P: 20.0 atm, A: 8.55e+14, b: -1.01, Ea: 1312.0} - {P: 50.0 atm, A: 2.68e+13, b: -0.54, Ea: 727.0} - {P: 100.0 atm, A: 4.87e+12, b: -0.32, Ea: 428.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. - equation: CH2OCH2O2H + O2 <=> HO2CH2OCHO + OH # Reaction 574 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.9e+20, b: -2.88, Ea: 3234.0} - {P: 0.01 atm, A: 2.06e+23, b: -3.59, Ea: 5116.0} - {P: 1.0 atm, A: 4.45e+29, b: -5.29, Ea: 1.2791e+04} - {P: 2.0 atm, A: 2.44e+28, b: -4.92, Ea: 1.2891e+04} - {P: 10.0 atm, A: 9.42e+23, b: -3.68, Ea: 1.2049e+04} - {P: 20.0 atm, A: 1.04e+22, b: -3.16, Ea: 1.1505e+04} - {P: 50.0 atm, A: 6.95e+19, b: -2.6, Ea: 1.0861e+04} - {P: 100.0 atm, A: 3.96e+18, b: -2.31, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L' - equation: O2CH2OCH2O2H <=> HO2CH2OCHO + OH # Reaction 575 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.05e+23, b: -4.88, Ea: 1.8805e+04} - {P: 0.01 atm, A: 6.84e+26, b: -5.32, Ea: 2.2533e+04} - {P: 1.0 atm, A: 5.07e+16, b: -1.81, Ea: 2.1175e+04} - {P: 2.0 atm, A: 2.66e+14, b: -1.11, Ea: 2.031e+04} - {P: 10.0 atm, A: 1.69e+10, b: 0.18, Ea: 1.8604e+04} - {P: 20.0 atm, A: 1.11e+09, b: 0.54, Ea: 1.81e+04} - {P: 50.0 atm, A: 1.07e+08, b: 0.84, Ea: 1.7661e+04} - {P: 100.0 atm, A: 3.86e+07, b: 0.98, Ea: 1.7467e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L - equation: CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCH2O + CH3OCH2O # Reaction 576 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03289 atm, A: 8.7682e+20, b: -4.0206, Ea: -700.07} - {P: 0.06579 atm, A: 9.1063e+20, b: -3.9813, Ea: -700.067} - {P: 0.13158 atm, A: 5.67034e+23, b: -5.07465, Ea: -700.067} - {P: 0.26316 atm, A: 5.36207e+22, b: -4.64244, Ea: -700.067} - {P: 0.526316 atm, A: 1.25374e+21, b: -3.93198, Ea: -700.067} - {P: 0.78947 atm, A: 4.37972e+19, b: -3.3345, Ea: -700.067} - {P: 1.05263 atm, A: 1.48289e+20, b: -3.51727, Ea: -698.022} - {P: 100.0 atm, A: 1.596e+23, b: -4.5, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2_RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING - equation: CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCHO + CH3OCH2OH # Reaction 577 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03289 atm, A: 3.7578e+20, b: -4.0206, Ea: -700.07} - {P: 0.06579 atm, A: 3.9027e+20, b: -3.9813, Ea: -700.067} - {P: 0.13158 atm, A: 2.43014e+23, b: -5.07465, Ea: -700.067} - {P: 0.26316 atm, A: 2.29803e+22, b: -4.64244, Ea: -700.067} - {P: 0.526316 atm, A: 5.37315e+20, b: -3.93198, Ea: -700.067} - {P: 0.78947 atm, A: 1.87702e+19, b: -3.3345, Ea: -700.067} - {P: 1.05263 atm, A: 6.35523e+19, b: -3.51727, Ea: -698.022} - {P: 100.0 atm, A: 6.84e+22, b: -4.5, Ea: 0.0} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCH2O2H <=> CH3OCH2O + OH # Reaction 578 rate-constant: {A: 2.106e+22, b: -2.12, Ea: 4.383e+04} note: |- =========================================================================================================== \SUBSPECIES: CH3OCH2O2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM ZHAO MODEL - equation: CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO # Reaction 579 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.166e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: 1 / 2 CH3O2+CH2O<=>CH3O2H+HCO - equation: CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO # Reaction 580 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: HO2CH2OCHO <=> OCH2OCHO + OH # Reaction 581 rate-constant: {A: 4.0e+15, b: 0.0, Ea: 4.09e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3OCH2O2H =========================================================================================================== =========================================================================================================== \SUBSPECIES: HO2CH2OCHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: KPS, ADOPTED FROM DAMES 30 / 05 / 2016 !\Ref: WARNING !\Comment: WARNING - equation: OCH2OCHO <=> HOCH2OCO # Reaction 582 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.4e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: HO2CH2OCHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: OCH2OCHOHOCH2OCO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE WKM RECOMMENDATION 8 / 9 / 2010 !\Comment: WARNING - equation: OCH2OCHO <=> HOCHO + HCO # Reaction 583 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.647e+22, b: -4.5, Ea: 1.36e+04} - {P: 0.004 atm, A: 4.398e+23, b: -4.73, Ea: 1.43e+04} - {P: 0.018 atm, A: 1.145e+25, b: -4.96, Ea: 1.512e+04} - {P: 0.075 atm, A: 1.439e+26, b: -5.1, Ea: 1.596e+04} - {P: 0.316 atm, A: 2.363e+26, b: -4.97, Ea: 1.662e+04} - {P: 1.334 atm, A: 1.213e+25, b: -4.38, Ea: 1.681e+04} - {P: 5.623 atm, A: 1.346e+22, b: -3.31, Ea: 1.64e+04} - {P: 23.714 atm, A: 1.583e+18, b: -1.98, Ea: 1.554e+04} - {P: 100.0 atm, A: 4.147e+14, b: -0.8, Ea: 1.463e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING - equation: HOCH2OCO <=> CH2OH + CO2 # Reaction 584 rate-constant: {A: 1.117e+17, b: -1.526, Ea: 2.07719e+04} note: '\Author: WARNING !\Ref: REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: HOCH2OCO <=> HOCH2O + CO # Reaction 585 rate-constant: {A: 2.92e+18, b: -1.965, Ea: 1.9619e+04} note: '\Author: WARNING !\Ref: REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING' - equation: CH3OCH2O <=> CH3OCHO + H # Reaction 586 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.426e+17, b: -3.03, Ea: 9580.0} - {P: 0.004 atm, A: 1.427e+19, b: -3.44, Ea: 1.054e+04} - {P: 0.018 atm, A: 1.56e+21, b: -3.86, Ea: 1.155e+04} - {P: 0.075 atm, A: 1.522e+23, b: -4.26, Ea: 1.26e+04} - {P: 0.316 atm, A: 8.857e+24, b: -4.59, Ea: 1.365e+04} - {P: 1.334 atm, A: 1.395e+26, b: -4.75, Ea: 1.46e+04} - {P: 5.623 atm, A: 1.628e+26, b: -4.56, Ea: 1.525e+04} - {P: 23.714 atm, A: 3.448e+24, b: -3.85, Ea: 1.538e+04} - {P: 100.0 atm, A: 8.974e+20, b: -2.56, Ea: 1.484e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: OCH2OCHOHOCH2OCO =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH3OCH2O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: PATHWAY FORMING CH3O+CH2O NO LONGER INCLUDED AS PER DAMES MECHANISM - equation: CH3OCH2O + O2 <=> CH3OCHO + HO2 # Reaction 587 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 500.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM ZHAO MODEL - equation: CH3OCH2O + CH3OCH2 <=> CH3OCHO + CH3OCH3 # Reaction 588 rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCH2O + CH3OCH2O2 <=> CH3OCHO + CH3OCH2O2H # Reaction 589 rate-constant: {A: 1.37e+10, b: 1.004, Ea: 0.153} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCH2O + CH2OCH2O2H <=> CH3OCHO + CH3OCH2O2H # Reaction 590 rate-constant: {A: 9.64e+11, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3O + HCO <=> CH3OCHO # Reaction 591 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3OCH2O =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH3OCH3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH3OCHO \MECHCOMMENTS: KPS, 30 / 07 / 2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: ULTAN REMOVED 21 / 08 / 15 - equation: CH3O + HCO <=> CH3OH + CO # Reaction 592 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: FRIEDRICHS, G.; DAVIDSON, D. F.; HANSON, R. K. INT J. CHEM. KINET. 2004, 36, 157. !\Comment: ULTAN ADDED 21 / 08 / 15' - equation: CH3 + OCHO <=> CH3OCHO # Reaction 593 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH2OCHO + H <=> CH3OCHO # Reaction 594 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: WARNING' - equation: CH3OCO + H <=> CH3OCHO # Reaction 595 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: WARNING' - equation: CH3OCHO + O2 <=> CH3OCO + HO2 # Reaction 596 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.97e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: CH3OCHO + OH <=> CH3OCO + H2O # Reaction 597 rate-constant: {A: 1.58e+07, b: 1.8, Ea: 934.0} note: '\Author: WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING' - equation: CH3OCHO + HO2 <=> CH3OCO + H2O2 # Reaction 598 rate-constant: {A: 4820.0, b: 2.6, Ea: 1.391e+04} note: "\\Author: WARNING !\\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\\\ Comment: WARNING" - equation: CH3OCHO + O <=> CH3OCO + OH # Reaction 599 rate-constant: {A: 2.755e+05, b: 2.45, Ea: 2830.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH3OCHO + H <=> CH3OCO + H2 # Reaction 600 rate-constant: {A: 6.5e+05, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH3OCHO + CH3 <=> CH3OCO + CH4 # Reaction 601 rate-constant: {A: 0.755, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH3OCHO + CH3O <=> CH3OCO + CH3OH # Reaction 602 rate-constant: {A: 5.48e+11, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H # Reaction 603 rate-constant: {A: 4820.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING' - equation: CH3OCHO + HCO <=> CH3OCO + CH2O # Reaction 604 rate-constant: {A: 5.4e+06, b: 1.9, Ea: 1.701e+04} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH3OCO + CH3OCH2O2H <=> CH3OCHO + CH2OCH2O2H # Reaction 605 rate-constant: {A: 9060.0, b: 2.75, Ea: 17.53} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCHO + O2 <=> CH2OCHO + HO2 # Reaction 606 rate-constant: {A: 2.05e+13, b: 0.0, Ea: 5.2e+04} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3OCHO + OH <=> CH2OCHO + H2O # Reaction 607 rate-constant: {A: 5.27e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING' - equation: CH3OCHO + HO2 <=> CH2OCHO + H2O2 # Reaction 608 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.649e+04} note: "\\Author: WARNING !\\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\\\ Comment: WARNING" - equation: CH3OCHO + O <=> CH2OCHO + OH # Reaction 609 rate-constant: {A: 9.8e+05, b: 2.43, Ea: 4750.0} note: "\\Author: WARNING !\\Ref: FIT TO COHEN / WESTBERG '86 !\\Comment:\ \ WARNING" - equation: CH3OCHO + H <=> CH2OCHO + H2 # Reaction 610 rate-constant: {A: 6.65e+05, b: 2.54, Ea: 6756.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH3OCHO + CH3 <=> CH2OCHO + CH4 # Reaction 611 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH3OCHO + CH3O <=> CH2OCHO + CH3OH # Reaction 612 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H # Reaction 613 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING' - equation: CH3OCHO + HCO <=> CH2OCHO + CH2O # Reaction 614 rate-constant: {A: 1.025e+05, b: 2.5, Ea: 1.843e+04} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH2OCHO + CH3OCH2O2H <=> CH3OCHO + CH2OCH2O2H # Reaction 615 rate-constant: {A: 4.433e-03, b: 4.368, Ea: 13.235} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH2OCHO + HO2CH2OCHO => CH3OCHO + HO2 + 2 HCO # Reaction 616 rate-constant: {A: 2.959e-03, b: 4.241, Ea: 5.004} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING - equation: CH3OCO + HO2CH2OCHO => CH3OCHO + HO2 + 2 HCO # Reaction 617 rate-constant: {A: 1.18e+08, b: 1.35, Ea: 26.03} note: '\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING' - equation: CH3OCH3 + HCO <=> CH3OCHO + CH3 # Reaction 618 rate-constant: {A: 2.034, b: 3.662, Ea: 29.959} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONCH3 ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING - equation: CH3OCO <=> CH3 + CO2 # Reaction 619 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 9.72e+12, b: -1.31, Ea: 9416.7} - {P: 1.0 atm, A: 1.25e+16, b: -1.83, Ea: 1.13408e+04} - {P: 10.0 atm, A: 1.04e+18, b: -2.1, Ea: 1.28269e+04} - {P: 100.0 atm, A: 8.69e+17, b: -1.81, Ea: 1.36567e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM - equation: CH3OCO <=> CH3O + CO # Reaction 620 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 1030.0, b: 1.29, Ea: 2.5401e+04} - {P: 1.0 atm, A: 4.09e+05, b: 0.81, Ea: 2.19691e+04} - {P: 10.0 atm, A: 9.02e+14, b: -1.72, Ea: 2.17675e+04} - {P: 100.0 atm, A: 2.825e+22, b: -3.44, Ea: 2.35924e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM' - equation: CH2OCHO <=> CH2O + HCO # Reaction 621 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.273e+36, b: -8.38, Ea: 3.659e+04} - {P: 0.004 atm, A: 8.019e+36, b: -8.18, Ea: 3.718e+04} - {P: 0.018 atm, A: 1.548e+36, b: -7.77, Ea: 3.756e+04} - {P: 0.075 atm, A: 3.744e+34, b: -7.1, Ea: 3.763e+04} - {P: 0.316 atm, A: 9.931e+31, b: -6.16, Ea: 3.733e+04} - {P: 1.334 atm, A: 3.999e+28, b: -4.99, Ea: 3.667e+04} - {P: 5.623 atm, A: 5.007e+24, b: -3.69, Ea: 3.574e+04} - {P: 23.714 atm, A: 5.007e+20, b: -2.38, Ea: 3.467e+04} - {P: 100.0 atm, A: 1.105e+17, b: -1.21, Ea: 3.361e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING - equation: C3H8 (+M) <=> C2H5 + CH3 (+M) # Reaction 622 type: falloff low-P-rate-constant: {A: 4.77e+77, b: -16.67, Ea: 1.001e+05} high-P-rate-constant: {A: 1.55e+24, b: -2.034, Ea: 9.0388e+04} Troe: {A: 0.81, T3: 3091.0, T1: 128.0, T2: 8829.0} efficiencies: {N2: 1.5, H2: 2.0, CO: 2.0, CO2: 3.0, H2O: 5.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH3OCHO ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C3 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C3H8 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: SIVARAMAKRISHNAN ET AL., DX.DOI.ORG / 10.1021 / JP2006205 / / J. PHYS. CHEM. A 2011, 115, 3366-3379, !\Comment: WARNING - equation: NC3H7 + H (+M) <=> C3H8 (+M) # Reaction 623 type: falloff low-P-rate-constant: {A: 3.01e+48, b: -9.32, Ea: 5833.6} high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.498, T3: 1314.0, T1: 1314.0, T2: 5.0e+04} efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, AR: 0.7} note: '\Author: SP !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1988, 17, 887 !\Comment: WARNING' - equation: IC3H7 + H <=> C3H8 # Reaction 624 rate-constant: {A: 1.66e+13, b: 0.22, Ea: 0.0} note: '\Author: SP !\Ref: HARDING ET AL., J. PHYS. CHEM. A, 2005, 109(21), PP 4646-4656 !\Comment: WARNING' - equation: NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2 # Reaction 625 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: ESTIMATE !\Ref: WARNING !\Comment: WARNING - equation: NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2 # Reaction 626 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: ESTIMATE !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7O2 + NC3H7O2 => NC3H7O + NC3H7O + O2 # Reaction 627 rate-constant: {A: 7.0e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: NC3H7O2 + IC3H7O2 => NC3H7O + IC3H7O + O2 # Reaction 628 rate-constant: {A: 4.0e+09, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458 !\Comment: WARNING' - equation: NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2 # Reaction 629 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: NC3H7O2 + CH3 <=> NC3H7O + CH3O # Reaction 630 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: NC3H7O2 + C2H5 <=> NC3H7O + C2H5O # Reaction 631 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O # Reaction 632 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O # Reaction 633 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O # Reaction 634 rate-constant: {A: 2.6e+13, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: C3H8 + IC3H7 <=> NC3H7 + C3H8 # Reaction 635 rate-constant: {A: 8.44e-03, b: 4.2, Ea: 8724.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SP !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING - equation: C3H8 + O2 <=> NC3H7 + HO2 # Reaction 636 rate-constant: {A: 3.97e+13, b: 0.0, Ea: 5.09e+04} note: '\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING' - equation: C3H8 + H <=> NC3H7 + H2 # Reaction 637 duplicate: true rate-constant: {A: 1.29e+04, b: 2.93, Ea: 5245.68} note: '\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING' - equation: C3H8 + H <=> NC3H7 + H2 # Reaction 638 duplicate: true rate-constant: {A: 1.47e+10, b: 1.31, Ea: 1.03e+04} note: '\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING' - equation: C3H8 + H <=> IC3H7 + H2 # Reaction 639 duplicate: true rate-constant: {A: 3.06e+04, b: 2.8, Ea: 3473.276} note: '\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING' - equation: C3H8 + H <=> IC3H7 + H2 # Reaction 640 duplicate: true rate-constant: {A: 5.73e+13, b: 0.1, Ea: 1.06e+04} note: '\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING' - equation: C3H8 + O <=> NC3H7 + OH # Reaction 641 rate-constant: {A: 3.71e+06, b: 2.4, Ea: 5505.0} note: '\Author: WARNING !\Ref: COHEN, N.; WESTBERG, K.R., THE USE OF TRANSITION-STATE THEORY TO EXTRAPOLATE RATE COEFFICIENTS FOR REACTIONS OF O ATOMS WITH ALKANES, INT. J. CHEM. KINET., 99-140(1986) !\Comment: WARNING' - equation: C3H8 + OH <=> NC3H7 + H2O # Reaction 642 rate-constant: {A: 6.86508e+06, b: 2.0, Ea: 677.30869} note: '\Author: SP !\Ref: FAROOQ ET AL., SITE-SPECIFIC RATE CONSTANT MEASUREMENTS FOR PRIMARY AND SECONDARY H-ABSTRACTION BY OH RADICALS !\Comment: WARNING' - equation: C3H8 + OH <=> IC3H7 + H2O # Reaction 643 rate-constant: {A: 3.73838198e+05, b: 2.30514, Ea: -561.32233} note: '\Author: SP !\Ref: NEW FIT !\Comment: WARNING' - equation: C3H8 + HO2 <=> NC3H7 + H2O2 # Reaction 644 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: C3H8 + HO2 <=> IC3H7 + H2O2 # Reaction 645 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING' - equation: C3H8 + CH3 <=> IC3H7 + CH4 # Reaction 646 rate-constant: {A: 1.51, b: 3.46, Ea: 5480.0} note: '\Author: WARNING !\Ref: FIT TO NIST DATABASE !\Comment: WARNING' - equation: C3H8 + CH3 <=> NC3H7 + CH4 # Reaction 647 rate-constant: {A: 34.5, b: 3.44, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H8 + C2H3 <=> NC3H7 + C2H4 # Reaction 648 rate-constant: {A: 840.0, b: 3.05, Ea: 6000.0} note: '\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: C3H8 + C2H5 <=> NC3H7 + C2H6 # Reaction 649 rate-constant: {A: 0.3132, b: 3.76, Ea: 9585.8} note: '\Author: SP !\Ref: RATKIEWICZ, HUYNH, PHAM, TRUONG, THEOR CHEM ACC(2013) 132 !\Comment: WARNING' - equation: C3H8 + C3H5-A <=> NC3H7 + C3H6 # Reaction 650 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: DAGAUT ET AL., CST 71, 111(1990) !\Comment: WARNING' - equation: C3H8 + CH3O <=> NC3H7 + CH3OH # Reaction 651 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING' - equation: C3H8 + CH3O2 <=> NC3H7 + CH3O2H # Reaction 652 rate-constant: {A: 6.71, b: 3.72, Ea: 1.69e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: C3H8 + C2H5O2 <=> NC3H7 + C2H5O2H # Reaction 653 rate-constant: {A: 7.14, b: 3.65, Ea: 1.71e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: C3H8 + NC3H7O2 <=> NC3H7 + NC3H7O2H # Reaction 654 rate-constant: {A: 7.14, b: 3.65, Ea: 1.71e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+C2H5O2 !\Comment: WARNING' - equation: C3H8 + IC3H7O2 <=> NC3H7 + IC3H7O2H # Reaction 655 rate-constant: {A: 7.14, b: 3.65, Ea: 1.71e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+C2H5O2 !\Comment: WARNING' - equation: C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H # Reaction 656 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C3H8 + O2CHO <=> NC3H7 + HO2CHO # Reaction 657 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: HO2 !\Comment: WARNING' - equation: C3H8 + O2 <=> IC3H7 + HO2 # Reaction 658 rate-constant: {A: 3.97e+13, b: 0.0, Ea: 4.77e+04} note: '\Author: SP ! !\Ref: TSANG 1988 !\Comment: WARNING' - equation: C3H8 + O <=> IC3H7 + OH # Reaction 659 rate-constant: {A: 5.49e+05, b: 2.5, Ea: 3140.0} note: '\Author: WARNING !\Ref: COHEN, N.; WESTBERG, K.R. INT. J. CHEM. KINET., 99-140(1986) !\Comment: WARNING' - equation: C3H8 + C2H3 <=> IC3H7 + C2H4 # Reaction 660 rate-constant: {A: 1020.0, b: 2.92, Ea: 4200.0} note: '\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: C3H8 + C2H5 <=> IC3H7 + C2H6 # Reaction 661 rate-constant: {A: 0.1566, b: 3.71, Ea: 6555.4} note: '\Author: SP !\Ref: RATKIEWICZ, HUYNH, PHAM, TRUONG, THEOR CHEM ACC(2013) 132 !\Comment: WARNING' - equation: C3H8 + C3H5-A <=> IC3H7 + C3H6 # Reaction 662 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: DAGAUT ET AL., CST 71, 111(1990) !\Comment: WARNING' - equation: C3H8 + CH3O <=> IC3H7 + CH3OH # Reaction 663 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING' - equation: C3H8 + C2H5O2 <=> IC3H7 + C2H5O2H # Reaction 664 rate-constant: {A: 40.2, b: 3.41, Ea: 1.41e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: C3H8 + CH3O2 <=> IC3H7 + CH3O2H # Reaction 665 rate-constant: {A: 40.2, b: 3.41, Ea: 1.41e+04} note: '\Author: SP !\Ref: C2H5O2 !\Comment: WARNING' - equation: C3H8 + NC3H7O2 <=> IC3H7 + NC3H7O2H # Reaction 666 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\Comment: WARNING' - equation: C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H # Reaction 667 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H8 + O2CHO <=> IC3H7 + HO2CHO # Reaction 668 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: HO2 !\Ref: WARNING !\Comment: WARNING' - equation: C3H8 + IC3H7O2 <=> IC3H7 + IC3H7O2H # Reaction 669 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\Comment: WARNING' - equation: IC3H7 + H <=> C2H5 + CH3 # Reaction 670 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\Comment: WARNING - equation: IC3H7 + OH <=> C3H6 + H2O # Reaction 671 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: IC3H7 + O <=> CH3COCH3 + H # Reaction 672 rate-constant: {A: 4.1e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING' - equation: IC3H7 + O <=> CH3CHO + CH3 # Reaction 673 rate-constant: {A: 4.56e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING' - equation: IC3H7 + O <=> C3H6 + OH # Reaction 674 rate-constant: {A: 2.74e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING' - equation: NC3H7 + HO2 <=> NC3H7O + OH # Reaction 675 rate-constant: {A: 2.58e+16, b: -1.178, Ea: 114.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC3H7 + CH3O2 <=> NC3H7O + CH3O # Reaction 676 rate-constant: {A: 2.58e+16, b: -1.178, Ea: 114.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7 + HO2 <=> IC3H7O + OH # Reaction 677 rate-constant: {A: 2.58e+16, b: -1.178, Ea: 114.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7 + CH3O2 <=> IC3H7O + CH3O # Reaction 678 rate-constant: {A: 2.58e+16, b: -1.178, Ea: 114.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + NC3H7 <=> HO2 + C3H6 # Reaction 679 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.05e+10, b: 0.0206, Ea: 501.905} - {P: 0.1 atm, A: 7.47e+15, b: -1.45, Ea: 4112.9} - {P: 1.0 atm, A: 1.18e+19, b: -2.35, Ea: 7299.53} - {P: 10.0 atm, A: 2.63, b: 3.46, Ea: 2481.17} - {P: 100.0 atm, A: 737.0, b: 2.71, Ea: 5496.47} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: O2 + IC3H7 <=> HO2 + C3H6 # Reaction 680 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.91e+09, b: 0.428, Ea: -1438.57} - {P: 0.1 atm, A: 1.6e+14, b: -0.845, Ea: 1423.77} - {P: 1.0 atm, A: 4.05e+18, b: -2.07, Ea: 4971.47} - {P: 10.0 atm, A: 4.91e+17, b: -1.66, Ea: 6964.04} - {P: 100.0 atm, A: 9.84e+07, b: 1.34, Ea: 5379.12} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + NC3H7 <=> C3H6OOH1-2 # Reaction 681 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.97e+15, b: -2.84, Ea: 3567.51} - {P: 0.1 atm, A: 2.64e+12, b: -1.58, Ea: 3362.32} - {P: 1.0 atm, A: 278.0, b: 1.63, Ea: -492.364} - {P: 10.0 atm, A: 1.3e+14, b: -1.73, Ea: 5163.66} - {P: 100.0 atm, A: 7.63e+16, b: -2.3, Ea: 9036.14} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + NC3H7 <=> C3H6OOH1-3 # Reaction 682 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.09e+146, b: -45.9, Ea: 3.12822e+04} - {P: 0.01 atm, A: 6.19e+08, b: 0.878, Ea: 1.11866e+04} - {P: 0.1 atm, A: 1.26e+47, b: -12.4, Ea: 8203.13} - {P: 0.1 atm, A: 1.12e+14, b: -0.531, Ea: 1.38975e+04} - {P: 1.0 atm, A: 1.3e+23, b: -4.03, Ea: 5088.67} - {P: 1.0 atm, A: 2.07e+14, b: -0.4, Ea: 1.51581e+04} - {P: 10.0 atm, A: 3.94e-18, b: 8.88, Ea: -6199.7} - {P: 10.0 atm, A: 1.02e+21, b: -2.26, Ea: 1.8554e+04} - {P: 100.0 atm, A: 6.58e-15, b: 7.8, Ea: -3431.01} - {P: 100.0 atm, A: 1.05e+15, b: -0.486, Ea: 1.58767e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + NC3H7 <=> OH + C3H6O1-2 # Reaction 683 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.98e+07, b: 0.596, Ea: -63.5854} - {P: 0.1 atm, A: 1.97e+13, b: -0.939, Ea: 3664.19} - {P: 1.0 atm, A: 1.73e+17, b: -2.05, Ea: 7251.03} - {P: 10.0 atm, A: 335.0, b: 2.61, Ea: 4697.39} - {P: 100.0 atm, A: 3.05e+08, b: 0.919, Ea: 1.10484e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + IC3H7 <=> C3H6OOH2-1 # Reaction 684 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.86e+10, b: -1.56, Ea: -708.183} - {P: 0.1 atm, A: 3.76e+11, b: -1.48, Ea: 470.031} - {P: 1.0 atm, A: 4.08e+12, b: -1.45, Ea: 2168.78} - {P: 10.0 atm, A: 1.13e+14, b: -1.5, Ea: 5253.42} - {P: 100.0 atm, A: 3.56e+10, b: -0.116, Ea: 7056.45} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + IC3H7 <=> OH + C3H6O1-2 # Reaction 685 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 743.0, b: 2.04, Ea: -2163.11} - {P: 0.1 atm, A: 3.03e+07, b: 0.708, Ea: 692.028} - {P: 1.0 atm, A: 4.0e+13, b: -1.03, Ea: 5014.64} - {P: 10.0 atm, A: 2.81e+18, b: -2.31, Ea: 1.01193e+04} - {P: 100.0 atm, A: 1.35e+14, b: -0.832, Ea: 1.26015e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + NC3H7 <=> NC3H7O2 # Reaction 686 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.2e+08, b: 0.405, Ea: -4398.65} - {P: 0.1 atm, A: 1.45001e+14, b: -0.984, Ea: -1710.8} - {P: 1.0 atm, A: 2.09001e+13, b: -0.499, Ea: -938.423} - {P: 10.0 atm, A: 1.15001e+20, b: -2.42, Ea: 2451.26} - {P: 100.0 atm, A: 2.07001e+16, b: -1.3, Ea: 803.419} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: O2 + IC3H7 <=> IC3H7O2 # Reaction 687 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.33e+05, b: 1.33, Ea: -6345.64} - {P: 0.1 atm, A: 2.24e+11, b: -0.105, Ea: -3697.87} - {P: 1.0 atm, A: 1.54e+18, b: -2.02, Ea: -498.567} - {P: 10.0 atm, A: 6.74e+27, b: -4.85, Ea: 3779.82} - {P: 100.0 atm, A: 1.67e+29, b: -5.15, Ea: 5036.45} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: NC3H7O2 <=> HO2 + C3H6 # Reaction 688 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.3e+53, b: -14.0, Ea: 3.9526e+04} - {P: 0.1 atm, A: 9.52e+57, b: -15.0, Ea: 4.26843e+04} - {P: 1.0 atm, A: 7.9e+33, b: -7.03, Ea: 3.65435e+04} - {P: 10.0 atm, A: 2.55e+16, b: -1.22, Ea: 3.24803e+04} - {P: 100.0 atm, A: 2.26e+32, b: -6.22, Ea: 3.79482e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: IC3H7O2 <=> C3H6 + HO2 # Reaction 689 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.61e+75, b: -20.6, Ea: 4.6203e+04} - {P: 0.1 atm, A: 1.72e+66, b: -17.3, Ea: 4.54589e+04} - {P: 1.0 atm, A: 4.03e+56, b: -14.0, Ea: 4.40102e+04} - {P: 10.0 atm, A: 1.29e+40, b: -8.58, Ea: 3.94186e+04} - {P: 100.0 atm, A: 6.4e+25, b: -4.02, Ea: 3.49139e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: NC3H7O2 <=> OH + C3H6O1-2 # Reaction 690 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.09e+47, b: -12.6, Ea: 3.66774e+04} - {P: 0.1 atm, A: 5.45e+52, b: -13.7, Ea: 4.06341e+04} - {P: 1.0 atm, A: 7.59e+33, b: -7.28, Ea: 3.7564e+04} - {P: 10.0 atm, A: 3.28e+21, b: -2.88, Ea: 3.73428e+04} - {P: 100.0 atm, A: 7.93e+33, b: -6.68, Ea: 4.37971e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: IC3H7O2 <=> OH + C3H6O1-2 # Reaction 691 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.67e+87, b: -25.3, Ea: 5.10301e+04} - {P: 0.1 atm, A: 1.24e+72, b: -19.8, Ea: 4.91111e+04} - {P: 1.0 atm, A: 1.35e+67, b: -17.7, Ea: 5.08045e+04} - {P: 10.0 atm, A: 1.94e+53, b: -13.0, Ea: 4.93824e+04} - {P: 100.0 atm, A: 7.6e+36, b: -7.67, Ea: 4.65002e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: NC3H7O2 <=> OH + C2H5CHO # Reaction 692 rate-constant: {A: 1.98e+09, b: 1.2, Ea: 3.97e+04} note: '\Author: SP !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN,JPCA 114, 2010, 5689-5701 !\Comment: 1-3 SHIFT' - equation: NC3H7O2 <=> C3H6OOH1-2 # Reaction 693 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.48e+20, b: -5.14, Ea: 2.37097e+04} - {P: 0.1 atm, A: 1.24e+22, b: -4.93, Ea: 2.64778e+04} - {P: 1.0 atm, A: 1.99e+20, b: -3.92, Ea: 2.76341e+04} - {P: 10.0 atm, A: 2.58e+42, b: -10.3, Ea: 3.76702e+04} - {P: 100.0 atm, A: 2.79e+42, b: -10.1, Ea: 3.91082e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: NC3H7O2 <=> C3H6OOH1-3 # Reaction 694 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.38e+06, b: 0.75, Ea: 1.955e+04} - {P: 0.1 atm, A: 3.85e+06, b: 1.07, Ea: 2.024e+04} - {P: 1.0 atm, A: 1500.0, b: 2.32, Ea: 1.98e+04} - {P: 10.0 atm, A: 1.44e+04, b: 2.06, Ea: 2.02e+04} - {P: 100.0 atm, A: 7.87, b: 3.12, Ea: 1.93e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: REFIT BY SJK 03 / 05 / 17' - equation: IC3H7O2 <=> C3H6OOH2-1 # Reaction 695 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.0e+33, b: -8.94, Ea: 3.04423e+04} - {P: 0.1 atm, A: 2.48e+34, b: -8.62, Ea: 3.29047e+04} - {P: 1.0 atm, A: 2.01e+33, b: -7.75, Ea: 3.48901e+04} - {P: 10.0 atm, A: 4.62e+27, b: -5.55, Ea: 3.50367e+04} - {P: 100.0 atm, A: 2.22e+18, b: -2.35, Ea: 3.32447e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2 <=> HO2 + C3H6 # Reaction 696 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e-15, b: 9.24, Ea: 1.89606e+04} - {P: 0.1 atm, A: 2.9e-44, b: 17.6, Ea: 1888.7} - {P: 1.0 atm, A: 1.08e+31, b: -4.56, Ea: 3.21226e+04} - {P: 10.0 atm, A: 1.16e-09, b: 7.46, Ea: 1.47457e+04} - {P: 100.0 atm, A: 1.27e-15, b: 8.78, Ea: 9266.54} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: C3H6OOH1-2 <=> OH + C3H6O1-2 # Reaction 697 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.76, b: 3.2, Ea: 8964.96} - {P: 0.1 atm, A: 3.64e-05, b: 4.82, Ea: 5689.6} - {P: 1.0 atm, A: 1.74e+17, b: -1.42, Ea: 1.54174e+04} - {P: 10.0 atm, A: 1.17e+04, b: 2.74, Ea: 1.07594e+04} - {P: 100.0 atm, A: 3.34e+14, b: -0.746, Ea: 1.30738e+04} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-3 <=> HO2 + C3H6 # Reaction 698 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.55e-90, b: 27.5, Ea: -3.5057e+04} - {P: 0.1 atm, A: 3.21e+04, b: -0.342, Ea: 4339.23} - {P: 1.0 atm, A: 1.97e+26, b: -5.97, Ea: 1.87428e+04} - {P: 10.0 atm, A: 1.6e+10, b: -0.444, Ea: 1.75318e+04} - {P: 100.0 atm, A: 3.45e+17, b: -2.82, Ea: 2.15791e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-3 <=> OH + C3H6O1-2 # Reaction 699 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.0e-94, b: 28.3, Ea: -3.70056e+04} - {P: 0.1 atm, A: 17.2, b: 0.354, Ea: 3373.05} - {P: 1.0 atm, A: 1.97e+25, b: -5.92, Ea: 1.91448e+04} - {P: 10.0 atm, A: 4.6e+14, b: -1.97, Ea: 2.12429e+04} - {P: 100.0 atm, A: 3.96e+25, b: -5.29, Ea: 2.90028e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1 <=> HO2 + C3H6 # Reaction 700 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.27e-80, b: 27.8, Ea: -1.57525e+04} - {P: 0.1 atm, A: 3.07e-68, b: 24.1, Ea: -1.36247e+04} - {P: 1.0 atm, A: 7.16e-48, b: 18.1, Ea: -6620.37} - {P: 10.0 atm, A: 5.04e-23, b: 10.5, Ea: 2465.01} - {P: 100.0 atm, A: 1.04e+23, b: -3.25, Ea: 2.02479e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1 <=> OH + C3H6O1-2 # Reaction 701 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.31e-06, b: 4.58, Ea: 2774.7} - {P: 0.1 atm, A: 3.37, b: 2.89, Ea: 5130.02} - {P: 1.0 atm, A: 1.15e+09, b: 0.521, Ea: 9007.53} - {P: 10.0 atm, A: 5.4e+16, b: -1.64, Ea: 1.26945e+04} - {P: 100.0 atm, A: 2.98e+18, b: -2.0, Ea: 1.42508e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-3 <=> C3H6OOH1-3O2 # Reaction 702 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.95e+42, b: -10.2, Ea: 5862.36} - {P: 0.1 atm, A: 4.3e+42, b: -9.88, Ea: 7526.86} - {P: 1.0 atm, A: 7.47e+36, b: -7.85, Ea: 6724.35} - {P: 10.0 atm, A: 2.18e+27, b: -4.75, Ea: 4026.17} - {P: 100.0 atm, A: 1.46e+18, b: -1.85, Ea: 1005.84} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: O2 + C3H6OOH1-2 <=> C3H6OOH1-2O2 # Reaction 703 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.53e+43, b: -10.6, Ea: 5580.18} - {P: 0.1 atm, A: 1.73e+44, b: -10.5, Ea: 7435.82} - {P: 1.0 atm, A: 5.07e+40, b: -9.11, Ea: 7633.29} - {P: 10.0 atm, A: 4.23e+32, b: -6.42, Ea: 5737.0} - {P: 100.0 atm, A: 6.65e+22, b: -3.28, Ea: 2694.88} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> C3H6OOH1-2O2 # Reaction 704 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.34e+46, b: -12.0, Ea: 9049.43} - {P: 0.1 atm, A: 5.37e+42, b: -10.6, Ea: 1.0094e+04} - {P: 1.0 atm, A: 2.82e+34, b: -7.84, Ea: 9748.12} - {P: 10.0 atm, A: 8.14e+26, b: -5.4, Ea: 9407.36} - {P: 100.0 atm, A: 5.55e+09, b: -0.118, Ea: 4986.52} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> C3H6OOH2-1O2 # Reaction 705 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.15e+19, b: -3.42, Ea: -4037.27} - {P: 0.1 atm, A: 1.5e+27, b: -5.55, Ea: 517.703} - {P: 1.0 atm, A: 4.1e+33, b: -7.19, Ea: 4543.4} - {P: 10.0 atm, A: 5.85e+33, b: -6.97, Ea: 6018.35} - {P: 100.0 atm, A: 6.87e+25, b: -4.35, Ea: 4019.75} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> C3H6OOH2-1O2 # Reaction 706 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.23e+68, b: -18.8, Ea: 1.58888e+04} - {P: 0.1 atm, A: 9.14e+63, b: -17.2, Ea: 1.72064e+04} - {P: 1.0 atm, A: 3.48e+57, b: -15.0, Ea: 1.78921e+04} - {P: 10.0 atm, A: 2.64e+39, b: -9.26, Ea: 1.39274e+04} - {P: 100.0 atm, A: 9.85e+16, b: -2.36, Ea: 7518.56} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-3 => OH + OH + OCHCH2CH2O # Reaction 707 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.2e+30, b: -6.23, Ea: 5241.55} - {P: 0.1 atm, A: 2.42e+32, b: -6.58, Ea: 8144.72} - {P: 1.0 atm, A: 3.7e+27, b: -5.03, Ea: 8654.43} - {P: 10.0 atm, A: 3.58e+15, b: -1.36, Ea: 5985.73} - {P: 100.0 atm, A: 6.32, b: 3.02, Ea: 1625.07} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: O2 + C3H6OOH1-3 <=> HO2 + AC3H5OOH # Reaction 708 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.46e+15, b: -1.27, Ea: 3278.88} - {P: 0.1 atm, A: 2.53e+20, b: -2.73, Ea: 7332.77} - {P: 1.0 atm, A: 2.77e+20, b: -2.61, Ea: 9796.94} - {P: 10.0 atm, A: 3.08e+11, b: 0.179, Ea: 8569.97} - {P: 100.0 atm, A: 6.76e-04, b: 4.57, Ea: 4463.75} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-3 <=> OH + C3H5O1-2OOH-3 # Reaction 709 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.19e+11, b: -0.662, Ea: 2531.87} - {P: 0.1 atm, A: 2.74e+17, b: -2.21, Ea: 6728.97} - {P: 1.0 atm, A: 6.7e+17, b: -2.19, Ea: 9352.46} - {P: 10.0 atm, A: 1.36e+09, b: 0.523, Ea: 8258.81} - {P: 100.0 atm, A: 2.54e-06, b: 4.94, Ea: 4158.7} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> C3H51-2,3OOH # Reaction 710 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+71, b: -20.4, Ea: 1.93355e+04} - {P: 0.1 atm, A: 1.18e+56, b: -15.4, Ea: 1.72485e+04} - {P: 1.0 atm, A: 9.12e+46, b: -12.2, Ea: 1.82452e+04} - {P: 10.0 atm, A: 1.88e+34, b: -8.11, Ea: 1.82617e+04} - {P: 100.0 atm, A: 1.26e+09, b: -0.359, Ea: 1.27879e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> OH + C3H5O1-2OOH-3 # Reaction 711 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.9e+40, b: -10.4, Ea: 9903.31} - {P: 0.1 atm, A: 4.98e+43, b: -11.1, Ea: 1.50599e+04} - {P: 1.0 atm, A: 2.48e+44, b: -11.0, Ea: 2.05661e+04} - {P: 10.0 atm, A: 1.77e+36, b: -8.31, Ea: 2.35873e+04} - {P: 100.0 atm, A: 9.9e+09, b: -0.31, Ea: 1.91655e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 => OH + OH + CH3COCH2O # Reaction 712 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.81e+37, b: -9.43, Ea: 8668.1} - {P: 0.1 atm, A: 6.21e+39, b: -9.86, Ea: 1.30868e+04} - {P: 1.0 atm, A: 4.55e+37, b: -9.0, Ea: 1.65229e+04} - {P: 10.0 atm, A: 1.97e+26, b: -5.41, Ea: 1.65377e+04} - {P: 100.0 atm, A: 715.0, b: 1.7, Ea: 1.11595e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 => OH + OH + C2H4OCHO # Reaction 713 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.79e+12, b: -0.855, Ea: 528.159} - {P: 0.1 atm, A: 8.75e+17, b: -2.4, Ea: 4566.98} - {P: 1.0 atm, A: 1.79e+20, b: -2.96, Ea: 7843.92} - {P: 10.0 atm, A: 9.72e+14, b: -1.26, Ea: 8212.43} - {P: 100.0 atm, A: 73.6, b: 2.72, Ea: 5020.39} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> HO2 + AC3H5OOH # Reaction 714 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.32e+10, b: 1.66e-03, Ea: 874.545} - {P: 0.1 atm, A: 5.12e+16, b: -1.68, Ea: 4872.14} - {P: 1.0 atm, A: 1.51e+20, b: -2.59, Ea: 8512.58} - {P: 10.0 atm, A: 1.51e+16, b: -1.27, Ea: 9391.5} - {P: 100.0 atm, A: 4350.0, b: 2.55, Ea: 6477.35} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> HO2 + C3H5-SOOH # Reaction 715 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.8e+08, b: 0.606, Ea: 591.748} - {P: 0.1 atm, A: 2.05e+14, b: -1.12, Ea: 4599.17} - {P: 1.0 atm, A: 1.61e+18, b: -2.16, Ea: 8382.66} - {P: 10.0 atm, A: 5.14e+14, b: -0.988, Ea: 9471.9} - {P: 100.0 atm, A: 250.0, b: 2.77, Ea: 6674.51} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> HO2 + IC3H5Q # Reaction 716 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.76e+26, b: -5.92, Ea: 6495.86} - {P: 0.1 atm, A: 3.26e+32, b: -7.42, Ea: 1.18907e+04} - {P: 1.0 atm, A: 1.52e+34, b: -7.71, Ea: 1.66291e+04} - {P: 10.0 atm, A: 1.33e+26, b: -5.08, Ea: 1.79826e+04} - {P: 100.0 atm, A: 2.68e+04, b: 1.52, Ea: 1.34351e+04} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH1-2 <=> O2 + C3H6OOH2-1 # Reaction 717 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.68e+33, b: -7.31, Ea: 8134.43} - {P: 0.1 atm, A: 4.31e+38, b: -8.76, Ea: 1.33994e+04} - {P: 1.0 atm, A: 8.96e+39, b: -8.95, Ea: 1.7948e+04} - {P: 10.0 atm, A: 3.58e+31, b: -6.24, Ea: 1.90919e+04} - {P: 100.0 atm, A: 1.02e+10, b: 0.304, Ea: 1.44948e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> C3H51-2,3OOH # Reaction 718 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.06e+29, b: -7.2, Ea: 1939.2} - {P: 0.1 atm, A: 4.31e+34, b: -8.44, Ea: 6445.02} - {P: 1.0 atm, A: 3.03e+37, b: -8.9, Ea: 1.07705e+04} - {P: 10.0 atm, A: 2.01e+31, b: -6.67, Ea: 1.1888e+04} - {P: 100.0 atm, A: 1.46e+16, b: -1.87, Ea: 8889.32} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> OH + C3H5O1-2OOH-3 # Reaction 719 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.19e+13, b: -1.36, Ea: 92.5373} - {P: 0.1 atm, A: 2.98e+22, b: -3.99, Ea: 5872.99} - {P: 1.0 atm, A: 1.3e+32, b: -6.72, Ea: 1.30559e+04} - {P: 10.0 atm, A: 3.6e+31, b: -6.33, Ea: 1.72835e+04} - {P: 100.0 atm, A: 1.15e+15, b: -1.23, Ea: 1.50306e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 => OH + OH + CH3COCH2O # Reaction 720 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.28e+09, b: -0.0411, Ea: -1693.52} - {P: 0.1 atm, A: 1.26e+16, b: -2.06, Ea: 2603.12} - {P: 1.0 atm, A: 6.7e+22, b: -3.98, Ea: 7360.21} - {P: 10.0 atm, A: 2.35e+21, b: -3.39, Ea: 9360.49} - {P: 100.0 atm, A: 1.13e+10, b: 0.117, Ea: 7227.07} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 => OH + OH + C2H4OCHO # Reaction 721 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.11e+18, b: -3.19, Ea: 5910.89} - {P: 0.1 atm, A: 3.67e+13, b: -1.44, Ea: 6967.38} - {P: 1.0 atm, A: 5.7e+06, b: 0.697, Ea: 7673.86} - {P: 10.0 atm, A: 2300.0, b: 1.68, Ea: 9631.39} - {P: 100.0 atm, A: 5.91e-13, b: 6.32, Ea: 6807.79} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> HO2 + AC3H5OOH # Reaction 722 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.83e+15, b: -1.76, Ea: 4656.56} - {P: 0.1 atm, A: 4.68e+15, b: -1.86, Ea: 6599.16} - {P: 1.0 atm, A: 1.81e+22, b: -3.78, Ea: 1.18049e+04} - {P: 10.0 atm, A: 8.68e+20, b: -3.2, Ea: 1.53524e+04} - {P: 100.0 atm, A: 2.23e+04, b: 1.94, Ea: 1.30748e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> HO2 + C3H5-SOOH # Reaction 723 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.06e+18, b: -2.77, Ea: 6957.57} - {P: 0.1 atm, A: 2.41e+12, b: -0.913, Ea: 7831.26} - {P: 1.0 atm, A: 3.37e+05, b: 1.25, Ea: 8423.79} - {P: 10.0 atm, A: 781.0, b: 2.02, Ea: 1.06172e+04} - {P: 100.0 atm, A: 2.04e-12, b: 6.35, Ea: 8211.57} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: O2 + C3H6OOH2-1 <=> HO2 + IC3H5Q # Reaction 724 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.69e+05, b: 1.47, Ea: -339.622} - {P: 0.1 atm, A: 1.92e+11, b: -0.295, Ea: 3115.73} - {P: 1.0 atm, A: 8.39e+18, b: -2.5, Ea: 7895.85} - {P: 10.0 atm, A: 3.26e+20, b: -2.84, Ea: 1.0971e+04} - {P: 100.0 atm, A: 2.02e+11, b: 0.0484, Ea: 9736.61} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> C3H6OOH2-1O2 # Reaction 725 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.97e+32, b: -7.73, Ea: 2.49489e+04} - {P: 0.1 atm, A: 7.45e+30, b: -7.03, Ea: 2.50233e+04} - {P: 1.0 atm, A: 8.96e+26, b: -5.68, Ea: 2.43057e+04} - {P: 10.0 atm, A: 3.25e+19, b: -3.28, Ea: 2.2143e+04} - {P: 100.0 atm, A: 8.35e+10, b: -0.557, Ea: 1.93347e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: C3H6OOH1-2O2 <=> C3H51-2,3OOH # Reaction 726 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.93e+57, b: -15.8, Ea: 4.06438e+04} - {P: 0.1 atm, A: 4.01e+56, b: -15.2, Ea: 4.29381e+04} - {P: 1.0 atm, A: 1.65e+51, b: -13.3, Ea: 4.38991e+04} - {P: 10.0 atm, A: 1.53e+39, b: -9.43, Ea: 4.22092e+04} - {P: 100.0 atm, A: 7.45e+08, b: -0.201, Ea: 3.18605e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> OH + C3H5O1-2OOH-3 # Reaction 727 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.96e+74, b: -20.6, Ea: 4.90257e+04} - {P: 0.1 atm, A: 3.82e+75, b: -20.6, Ea: 5.32619e+04} - {P: 1.0 atm, A: 3.59e+71, b: -19.1, Ea: 5.63378e+04} - {P: 10.0 atm, A: 2.3e+58, b: -14.9, Ea: 5.61284e+04} - {P: 100.0 atm, A: 2.87e+29, b: -6.03, Ea: 4.90954e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> OH + C3KET21 # Reaction 728 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.1e+67, b: -18.3, Ea: 4.52148e+04} - {P: 0.1 atm, A: 7.5e+62, b: -16.8, Ea: 4.65753e+04} - {P: 1.0 atm, A: 6.21e+52, b: -13.6, Ea: 4.56424e+04} - {P: 10.0 atm, A: 8.86e+36, b: -8.6, Ea: 4.21939e+04} - {P: 100.0 atm, A: 1.29e+15, b: -1.92, Ea: 3.5845e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> OH + C3KET12 # Reaction 729 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.53e+40, b: -9.91, Ea: 3.26314e+04} - {P: 0.1 atm, A: 2.54e+37, b: -8.72, Ea: 3.29095e+04} - {P: 1.0 atm, A: 1.12e+31, b: -6.53, Ea: 3.18066e+04} - {P: 10.0 atm, A: 1.98e+21, b: -3.34, Ea: 2.91378e+04} - {P: 100.0 atm, A: 1.95e+10, b: 0.154, Ea: 2.5612e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> HO2 + AC3H5OOH # Reaction 730 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+51, b: -12.8, Ea: 3.93617e+04} - {P: 0.1 atm, A: 1.2e+50, b: -12.2, Ea: 4.0662e+04} - {P: 1.0 atm, A: 1.15e+45, b: -10.3, Ea: 4.03316e+04} - {P: 10.0 atm, A: 3.13e+35, b: -7.15, Ea: 3.79395e+04} - {P: 100.0 atm, A: 7.71e+23, b: -3.45, Ea: 3.43005e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> HO2 + C3H5-SOOH # Reaction 731 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.04e+50, b: -12.7, Ea: 3.95358e+04} - {P: 0.1 atm, A: 2.23e+49, b: -12.1, Ea: 4.10053e+04} - {P: 1.0 atm, A: 2.98e+44, b: -10.3, Ea: 4.08144e+04} - {P: 10.0 atm, A: 5.65e+34, b: -7.1, Ea: 3.84419e+04} - {P: 100.0 atm, A: 5.15e+22, b: -3.26, Ea: 3.46912e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-2O2 <=> HO2 + IC3H5Q # Reaction 732 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.84e+68, b: -18.8, Ea: 4.83569e+04} - {P: 0.1 atm, A: 1.43e+67, b: -18.0, Ea: 5.07954e+04} - {P: 1.0 atm, A: 4.77e+59, b: -15.4, Ea: 5.11842e+04} - {P: 10.0 atm, A: 1.87e+45, b: -10.8, Ea: 4.86553e+04} - {P: 100.0 atm, A: 1.55e+23, b: -3.97, Ea: 4.24779e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> C3H51-2,3OOH # Reaction 733 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.75e+42, b: -10.5, Ea: 3.11586e+04} - {P: 0.1 atm, A: 2.76e+39, b: -9.32, Ea: 3.16906e+04} - {P: 1.0 atm, A: 1.42e+33, b: -7.12, Ea: 3.06965e+04} - {P: 10.0 atm, A: 3.66e+25, b: -4.59, Ea: 2.88575e+04} - {P: 100.0 atm, A: 1.98e+16, b: -1.63, Ea: 2.5974e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> OH + C3H5O1-2OOH-3 # Reaction 734 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.11e+75, b: -20.3, Ea: 4.66221e+04} - {P: 0.1 atm, A: 3.41e+71, b: -18.8, Ea: 4.86322e+04} - {P: 1.0 atm, A: 1.91e+60, b: -15.0, Ea: 4.77755e+04} - {P: 10.0 atm, A: 3.44e+50, b: -11.8, Ea: 4.70802e+04} - {P: 100.0 atm, A: 8.89e+30, b: -5.73, Ea: 4.18277e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> OH + C3KET21 # Reaction 735 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.03e+49, b: -12.6, Ea: 3.43143e+04} - {P: 0.1 atm, A: 9.78e+40, b: -9.67, Ea: 3.2757e+04} - {P: 1.0 atm, A: 1.47e+28, b: -5.51, Ea: 2.91113e+04} - {P: 10.0 atm, A: 7.98e+18, b: -2.52, Ea: 2.63998e+04} - {P: 100.0 atm, A: 2.04e+09, b: 0.515, Ea: 2.32465e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> OH + C3KET12 # Reaction 736 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.74e+40, b: -9.94, Ea: 3.66527e+04} - {P: 0.1 atm, A: 1.98e+53, b: -14.1, Ea: 4.25456e+04} - {P: 1.0 atm, A: 1.46e+53, b: -13.7, Ea: 4.63238e+04} - {P: 10.0 atm, A: 1.08e+38, b: -8.9, Ea: 4.33298e+04} - {P: 100.0 atm, A: 1.4e+16, b: -2.18, Ea: 3.70962e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> HO2 + AC3H5OOH # Reaction 737 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.87e+48, b: -12.3, Ea: 3.95968e+04} - {P: 0.1 atm, A: 6.31e+85, b: -23.5, Ea: 5.59002e+04} - {P: 1.0 atm, A: 7.67e+59, b: -15.1, Ea: 4.99265e+04} - {P: 10.0 atm, A: 1.3e+50, b: -11.8, Ea: 4.95067e+04} - {P: 100.0 atm, A: 2.1e+29, b: -5.33, Ea: 4.40437e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> HO2 + C3H5-SOOH # Reaction 738 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.6e+41, b: -10.3, Ea: 3.8545e+04} - {P: 0.1 atm, A: 3.08e+56, b: -14.9, Ea: 4.58661e+04} - {P: 1.0 atm, A: 2.01e+57, b: -14.8, Ea: 4.98037e+04} - {P: 10.0 atm, A: 1.71e+43, b: -10.3, Ea: 4.74851e+04} - {P: 100.0 atm, A: 1.45e+21, b: -3.45, Ea: 4.13826e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH2-1O2 <=> HO2 + IC3H5Q # Reaction 739 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.58e+63, b: -16.7, Ea: 4.44813e+04} - {P: 0.1 atm, A: 1.17e+59, b: -14.8, Ea: 4.49121e+04} - {P: 1.0 atm, A: 1.74e+47, b: -10.9, Ea: 4.21456e+04} - {P: 10.0 atm, A: 3.79e+37, b: -7.68, Ea: 3.96391e+04} - {P: 100.0 atm, A: 2.99e+26, b: -4.15, Ea: 3.6105e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-3O2 <=> C3KET13 + OH # Reaction 740 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.08e+29, b: -6.39, Ea: 2.34402e+04} - {P: 0.1 atm, A: 2.49e+25, b: -4.95, Ea: 2.26125e+04} - {P: 1.0 atm, A: 1.01e+19, b: -2.88, Ea: 2.08036e+04} - {P: 10.0 atm, A: 4.46e+11, b: -0.538, Ea: 1.84411e+04} - {P: 100.0 atm, A: 1.67e+05, b: 1.48, Ea: 1.62379e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: C3H6OOH1-3O2 <=> HO2 + AC3H5OOH # Reaction 741 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.85e+46, b: -11.4, Ea: 3.78724e+04} - {P: 0.1 atm, A: 5.56e+44, b: -10.5, Ea: 3.88355e+04} - {P: 1.0 atm, A: 3.87e+37, b: -8.08, Ea: 3.75223e+04} - {P: 10.0 atm, A: 6.42e+26, b: -4.59, Ea: 3.43972e+04} - {P: 100.0 atm, A: 1.96e+16, b: -1.27, Ea: 3.09174e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H6OOH1-3O2 <=> OH + C3H5O1-2OOH-3 # Reaction 742 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.47e+38, b: -9.47, Ea: 3.37339e+04} - {P: 0.1 atm, A: 4.84e+35, b: -8.3, Ea: 3.44354e+04} - {P: 1.0 atm, A: 6.96e+27, b: -5.62, Ea: 3.29059e+04} - {P: 10.0 atm, A: 2.66e+16, b: -1.93, Ea: 2.95836e+04} - {P: 100.0 atm, A: 1.72e+05, b: 1.6, Ea: 2.58824e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H51-2,3OOH <=> OH + C3H5O1-2OOH-3 # Reaction 743 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.3e+11, b: -0.635, Ea: 1.10415e+04} - {P: 0.1 atm, A: 1.61e+18, b: -2.41, Ea: 1.44138e+04} - {P: 1.0 atm, A: 4.78e+24, b: -4.13, Ea: 1.811e+04} - {P: 10.0 atm, A: 5.27e+21, b: -3.0, Ea: 1.81253e+04} - {P: 100.0 atm, A: 6.12e+15, b: -1.06, Ea: 1.64864e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING - equation: C3H51-2,3OOH <=> OH + C3KET21 # Reaction 744 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.16e-25, b: 10.4, Ea: 2788.19} - {P: 0.1 atm, A: 5.6e-37, b: 13.9, Ea: -256.536} - {P: 1.0 atm, A: 2.24e+08, b: 0.0821, Ea: 1.74394e+04} - {P: 10.0 atm, A: 4.11e+20, b: -3.63, Ea: 2.43075e+04} - {P: 100.0 atm, A: 5.09e+05, b: 0.938, Ea: 2.06527e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H51-2,3OOH <=> OH + C3KET12 # Reaction 745 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.61e-32, b: 11.9, Ea: 4218.28} - {P: 0.1 atm, A: 9.21e-42, b: 14.8, Ea: 1990.43} - {P: 1.0 atm, A: 2.2e+06, b: 0.0203, Ea: 2.15108e+04} - {P: 10.0 atm, A: 3.28e+28, b: -6.77, Ea: 3.36821e+04} - {P: 100.0 atm, A: 2.83e+08, b: -0.63, Ea: 2.99615e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H51-2,3OOH <=> HO2 + AC3H5OOH # Reaction 746 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.0143, b: 3.17, Ea: 9063.13} - {P: 0.1 atm, A: 7.78e+13, b: -1.39, Ea: 1.54095e+04} - {P: 1.0 atm, A: 2.85e+25, b: -4.59, Ea: 2.12133e+04} - {P: 10.0 atm, A: 4.89e+22, b: -3.45, Ea: 2.16608e+04} - {P: 100.0 atm, A: 1.71e+15, b: -1.0, Ea: 1.96782e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H51-2,3OOH <=> HO2 + C3H5-SOOH # Reaction 747 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.45e-32, b: 12.1, Ea: 4947.89} - {P: 0.1 atm, A: 8.98e-42, b: 14.9, Ea: 2925.61} - {P: 1.0 atm, A: 2.85e+07, b: -0.22, Ea: 2.2938e+04} - {P: 10.0 atm, A: 2.1e+30, b: -7.16, Ea: 3.55712e+04} - {P: 100.0 atm, A: 6.29e+10, b: -1.14, Ea: 3.22713e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3H51-2,3OOH <=> HO2 + IC3H5Q # Reaction 748 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.18e-24, b: 10.1, Ea: 5619.89} - {P: 0.1 atm, A: 7.46e-35, b: 13.4, Ea: 2720.21} - {P: 1.0 atm, A: 4.29e+12, b: -0.99, Ea: 2.13647e+04} - {P: 10.0 atm, A: 1.78e+26, b: -5.03, Ea: 2.9085e+04} - {P: 100.0 atm, A: 2.66e+11, b: -0.433, Ea: 2.57314e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C3KET13 <=> OCHCH2CH2O + OH # Reaction 749 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.41e+64, b: -15.9, Ea: 5.70614e+04} - {P: 0.1 atm, A: 1.97e+61, b: -14.6, Ea: 5.73115e+04} - {P: 1.0 atm, A: 1.07e+54, b: -12.1, Ea: 5.58628e+04} - {P: 10.0 atm, A: 5.29e+43, b: -8.74, Ea: 5.28685e+04} - {P: 100.0 atm, A: 4.06e+33, b: -5.54, Ea: 4.95254e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: INCREASED EA - equation: C3H5O1-2OOH-3 => CH2CHO + CH2O + OH # Reaction 750 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.2e+64, b: -15.9, Ea: 5.66501e+04} - {P: 0.1 atm, A: 2.19e+60, b: -14.2, Ea: 5.64797e+04} - {P: 1.0 atm, A: 1.08e+52, b: -11.5, Ea: 5.45804e+04} - {P: 10.0 atm, A: 1.56e+41, b: -7.97, Ea: 5.1321e+04} - {P: 100.0 atm, A: 1.03e+31, b: -4.76, Ea: 4.79219e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: ESTIMATED AS PROD_3<=>FRAG_3+OH' - equation: C3KET21 <=> CH3COCH2O + OH # Reaction 751 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.2e+64, b: -15.9, Ea: 5.66501e+04} - {P: 0.1 atm, A: 2.19e+60, b: -14.2, Ea: 5.64797e+04} - {P: 1.0 atm, A: 1.08e+52, b: -11.5, Ea: 5.55804e+04} - {P: 10.0 atm, A: 1.56e+41, b: -7.97, Ea: 5.2321e+04} - {P: 100.0 atm, A: 1.03e+31, b: -4.76, Ea: 4.89219e+04} note: '\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: ESTIMATED AS PROD_4<=>FRAG_4+OH' - equation: C3KET12 => C2H4OCHO + OH # Reaction 752 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.2e+64, b: -15.9, Ea: 5.66501e+04} - {P: 0.1 atm, A: 2.19e+60, b: -14.2, Ea: 5.64797e+04} - {P: 1.0 atm, A: 1.08e+52, b: -11.5, Ea: 5.55804e+04} - {P: 10.0 atm, A: 1.56e+41, b: -7.97, Ea: 5.2321e+04} - {P: 100.0 atm, A: 1.03e+31, b: -4.76, Ea: 4.89219e+04} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: ESTIMATED AS PROD_5<=>FRAG_5+OH' - equation: OCHCH2CH2O <=> CH2O + CH2CHO # Reaction 753 rate-constant: {A: 4.94e+10, b: 0.857, Ea: 5809.2} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: CH3COCH2O <=> CH3CO + CH2O # Reaction 754 rate-constant: {A: 5.73e+13, b: -0.0247, Ea: 4473.48} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C2H4OCHO <=> CH3 + CHOCHO # Reaction 755 rate-constant: {A: 1.74e+11, b: 0.833, Ea: 9833.14} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: C2H4OCHO <=> HCO + CH3CHO # Reaction 756 rate-constant: {A: 2.12e+14, b: -0.141, Ea: 1108.66} note: '\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING' - equation: NC3H7 + O <=> C2H5CHO + H # Reaction 757 rate-constant: {A: 8.57e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \SUBSPECIES: NC3H7 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: TSANG AND HAMPSON 1988 !\Comment: WARNING - equation: NC3H7 + H <=> C3H6 + H2 # Reaction 758 rate-constant: {A: 1.81e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING' - equation: NC3H7 + OH <=> C3H6 + H2O # Reaction 759 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING' - equation: NC3H7 + CH3 <=> CH4 + C3H6 # Reaction 760 rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING' - equation: IC3H7 + H <=> C3H6 + H2 # Reaction 761 rate-constant: {A: 3.61e+12, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: NC3H7 =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC3H7 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: TSANG 1988 !\Comment: WARNING - equation: IC3H7 + C3H5-A <=> C3H8 + C3H4-A # Reaction 762 rate-constant: {A: 4.58e+12, b: -0.35, Ea: -131.0} note: '\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING' - equation: IC3H7 + C2H4 <=> C3H6 + C2H5 # Reaction 763 rate-constant: {A: 2.65e+10, b: 0.0, Ea: 6598.0} note: '\Author: SP !\Ref: NIST !\Comment: WARNING' - equation: NC3H7O2H <=> NC3H7O + OH # Reaction 764 rate-constant: {A: 1.05e+19, b: -1.09, Ea: 4.44e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: IC3H7 =========================================================================================================== =========================================================================================================== \SUBSPECIES: NC3H7O2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: NC3H7O2 + H2 <=> NC3H7O2H + H # Reaction 765 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: NC3H7O2 + HO2 <=> NC3H7O2H + O2 # Reaction 766 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: NC3H7O2 + CH2O <=> NC3H7O2H + HCO # Reaction 767 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH2O+HO2 !\Comment: WARNING' - equation: NC3H7O2 + CH4 <=> NC3H7O2H + CH3 # Reaction 768 rate-constant: {A: 0.7, b: 3.95, Ea: 2.14e+04} note: '\Author: SP\REF !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7O2 + CH3OH <=> NC3H7O2H + CH2OH # Reaction 769 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH3OH+HO2 !\Comment: WARNING' - equation: NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO # Reaction 770 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: NC3H7O2 + C2H4 <=> NC3H7O2H + C2H3 # Reaction 771 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H4+HO2 !\Comment: WARNING' - equation: NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5 # Reaction 772 rate-constant: {A: 2.7, b: 3.81, Ea: 1.72e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: NC3H7O2 + C2H3CHO <=> NC3H7O2H + C2H3CO # Reaction 773 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO # Reaction 774 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 9500.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC3H7O + OH <=> IC3H7O2H # Reaction 775 rate-constant: {A: 1.0e+15, b: -0.8, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: NC3H7O2H =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC3H7O2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING - equation: IC3H7O2 + H2 <=> IC3H7O2H + H # Reaction 776 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: IC3H7O2 + HO2 <=> IC3H7O2H + O2 # Reaction 777 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: IC3H7O2 + CH2O <=> IC3H7O2H + HCO # Reaction 778 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH2O+HO2 !\Comment: WARNING' - equation: IC3H7O2 + CH4 <=> IC3H7O2H + CH3 # Reaction 779 rate-constant: {A: 3.06, b: 3.87, Ea: 2.18e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: C3H6OOH2-1 + CH4 <=> CH3 + IC3H7O2H # Reaction 780 rate-constant: {A: 3.06, b: 3.87, Ea: 2.18e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: C3H6OOH2-1 + C2H6 <=> C2H5 + IC3H7O2H # Reaction 781 rate-constant: {A: 10.6, b: 3.69, Ea: 1.75e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO # Reaction 782 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: IC3H7O2 + C2H4 <=> IC3H7O2H + C2H3 # Reaction 783 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H4+HO2 !\Comment: WARNING' - equation: IC3H7O2 + CH3OH <=> IC3H7O2H + CH2OH # Reaction 784 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH3OH+HO2 !\Comment: WARNING' - equation: IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5 # Reaction 785 rate-constant: {A: 10.6, b: 3.69, Ea: 1.75e+04} note: '\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING' - equation: IC3H7O2 + C2H3CHO <=> IC3H7O2H + C2H3CO # Reaction 786 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO # Reaction 787 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 9500.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2 # Reaction 788 rate-constant: {A: 6.2e+09, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458 !\Comment: WARNING - equation: IC3H7O2 + CH3O2 => CH3COCH3 + CH3OH + O2 # Reaction 789 rate-constant: {A: 6.2e+09, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458 !\Comment: WARNING' - equation: IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2 # Reaction 790 rate-constant: {A: 1.02e+09, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458 !\Comment: WARNING' - equation: IC3H7O2 + C2H5O2 => CH3COCH3 + C2H5OH + O2 # Reaction 791 rate-constant: {A: 1.02e+09, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458 !\Comment: WARNING' - equation: IC3H7O2 + IC3H7O2 => IC3H7O + IC3H7O + O2 # Reaction 792 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2 # Reaction 793 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC3H7O2 + CH3 <=> IC3H7O + CH3O # Reaction 794 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: IC3H7O2 + C2H5 <=> IC3H7O + C2H5O # Reaction 795 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O # Reaction 796 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O # Reaction 797 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: C3H6O1-2 <=> C2H5CHO # Reaction 798 rate-constant: {A: 6.0e+73, b: -17.0, Ea: 9.5e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: IC3H7O2H =========================================================================================================== =========================================================================================================== \SUBSPECIES: C3H6O1-2/C3H6O1-3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6O1-2 <=> CH3COCH3 # Reaction 799 rate-constant: {A: 2.6e+83, b: -20.0, Ea: 1.0e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> CH3OCHCH2 # Reaction 800 rate-constant: {A: 1.0e+49, b: -10.0, Ea: 8.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> SC3H5OH # Reaction 801 rate-constant: {A: 2.2e+13, b: 0.0, Ea: 6.017e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> C2H5 + HCO # Reaction 802 rate-constant: {A: 2.45e+13, b: 0.0, Ea: 5.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> CH3 + CH2CHO # Reaction 803 rate-constant: {A: 2.45e+13, b: 0.0, Ea: 5.88e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> CH3 + CH3CO # Reaction 804 rate-constant: {A: 4.54e+13, b: 0.0, Ea: 5.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> CJCYCCO + H # Reaction 805 rate-constant: {A: 6.07e+14, b: 0.19, Ea: 1.0e+05} note: |- C3H6O1-2=CJCYCCO+H +8.00000000E+015 +0.00000000E+000 +9.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6O1-2 <=> CCYCCJO + H # Reaction 806 rate-constant: {A: 9.6e+14, b: 0.09, Ea: 9.62e+04} note: |- C3H6O1-2=CCYCCJO+H +1.80000000E+013 +2.00000000E-001 +7.17800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6O1-2 <=> CCYCCO-T1 + H # Reaction 807 rate-constant: {A: 9.6e+14, b: 0.09, Ea: 9.62e+04} note: |- C3H6O1-2=CCYCCO-T1+H +1.80000000E+013 +2.00000000E-001 +7.17800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6O1-2 <=> CH3 + C2H3O1-2 # Reaction 808 rate-constant: {A: 8.0e+15, b: 0.0, Ea: 9.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> CH3CHCHO + H # Reaction 809 rate-constant: {A: 1.8e+13, b: 0.2, Ea: 7.178e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 <=> C2H5CO + H # Reaction 810 rate-constant: {A: 2.4e+13, b: 0.25, Ea: 6.531e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + H <=> CH3 + C2H4O1-2 # Reaction 811 rate-constant: {A: 27.7, b: 3.5, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + H <=> C3H5-A + H2O # Reaction 812 rate-constant: {A: 5.0e+09, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + H <=> C3H6 + OH # Reaction 813 rate-constant: {A: 9.5e+10, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + H <=> H2 + CJCYCCO # Reaction 814 rate-constant: {A: 554.0, b: 3.5, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + CH3 <=> CH4 + CJCYCCO # Reaction 815 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + O2 <=> CJCYCCO + HO2 # Reaction 816 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + OH <=> H2O + CJCYCCO # Reaction 817 rate-constant: {A: 5.27e+09, b: 1.0, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + HO2 <=> H2O2 + CJCYCCO # Reaction 818 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + O <=> OH + CJCYCCO # Reaction 819 rate-constant: {A: 5.6e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + C2H3O1-2 <=> C2H4O1-2 + CJCYCCO # Reaction 820 rate-constant: {A: 2.25, b: 3.65, Ea: 9100.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + H <=> CCYCCJO + H2 # Reaction 821 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 8310.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + O <=> CCYCCJO + OH # Reaction 822 rate-constant: {A: 1.9e+12, b: 0.0, Ea: 5250.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + OH <=> CCYCCJO + H2O # Reaction 823 rate-constant: {A: 4.8e+13, b: 0.0, Ea: 5955.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + HO2 <=> CCYCCJO + H2O2 # Reaction 824 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + O2 <=> CCYCCJO + HO2 # Reaction 825 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.15e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + CH3 <=> CCYCCJO + CH4 # Reaction 826 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.183e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + H <=> CCYCCO-T1 + H2 # Reaction 827 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 6810.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + O <=> CCYCCO-T1 + OH # Reaction 828 rate-constant: {A: 1.9e+12, b: 0.0, Ea: 5250.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + OH <=> CCYCCO-T1 + H2O # Reaction 829 rate-constant: {A: 2.7e+13, b: 0.0, Ea: 3610.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + HO2 <=> CCYCCO-T1 + H2O2 # Reaction 830 rate-constant: {A: 1.13e+19, b: -1.68, Ea: 2.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + O2 <=> CCYCCO-T1 + HO2 # Reaction 831 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-2 + CH3 <=> CCYCCO-T1 + CH4 # Reaction 832 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.183e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CJCYCCO <=> CH3 + CH2CO # Reaction 833 rate-constant: {A: 1.51e+14, b: 0.0, Ea: 5.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CJCYCCO <=> C2H4 + HCO # Reaction 834 rate-constant: {A: 2.45e+14, b: 0.0, Ea: 5.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CJCYCCO <=> C2H3 + CH2O # Reaction 835 rate-constant: {A: 3.24e+13, b: 0.0, Ea: 5.88e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCYCCJO <=> CH3CHCHO # Reaction 836 rate-constant: {A: 8.7e+31, b: -6.9, Ea: 1.4994e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCYCCJO <=> CH3CHCO + H # Reaction 837 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.4863e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCYCCJO <=> C2H5 + CO # Reaction 838 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.428e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCYCCO-T1 <=> CH3COCH2 # Reaction 839 rate-constant: {A: 8.7e+31, b: -6.9, Ea: 1.4994e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OCHCH2 + H <=> CH2CHOCH2 + H2 # Reaction 840 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 9000.0} note: |- CCYCJCO=CH3+CH2CO +7.10000000E+012 +0.00000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3OCHCH2 + CH3 <=> CH2CHOCH2 + CH4 # Reaction 841 rate-constant: {A: 500.0, b: 0.0, Ea: 8000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OCHCH2 + C2H5 <=> CH2CHOCH2 + C2H6 # Reaction 842 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OCHCH2 <=> CH2CHO + CH3 # Reaction 843 rate-constant: {A: 2.6e+16, b: 0.0, Ea: 7.1e+04} note: |- CH2OCHCH2=CH2O+C2H3 +3.20000000E+014 +0.00000000E+000 +2.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3OCHCH2 + OH <=> CH2CHOCH2 + H2O # Reaction 844 rate-constant: {A: 4.68e+05, b: 2.3, Ea: -780.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OCHCH2 + O <=> CH2CHOCH2 + OH # Reaction 845 rate-constant: {A: 3.88e+08, b: 1.4, Ea: 2250.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OCHCH2 + HO2 <=> CH2CHOCH2 + H2O2 # Reaction 846 rate-constant: {A: 1.59e-03, b: 4.6, Ea: 1.0556e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3O1-2 + H <=> C2H4O1-2 # Reaction 847 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHO + H <=> CH3CHO # Reaction 848 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CO + H <=> CH3CHO # Reaction 849 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O1-3 <=> C2H4 + CH2O # Reaction 850 rate-constant: {A: 6.0e+14, b: 0.0, Ea: 6.0e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING - equation: C3H6O1-3 + OH <=> CH2CH2CHO + H2O # Reaction 851 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SP !\Ref: PITZ ESTIMATE !\Comment: WARNING - equation: C3H6O1-3 + O <=> CH2CH2CHO + OH # Reaction 852 rate-constant: {A: 8.43e+13, b: 0.0, Ea: 5200.0} note: '\Author: SP !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: C3H6O1-3 + H <=> CH2CH2CHO + H2 # Reaction 853 rate-constant: {A: 2.63e+07, b: 2.0, Ea: 5000.0} note: '\Author: SP !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: C3H6O1-3 + CH3O2 <=> CH2CH2CHO + CH3O2H # Reaction 854 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: C3H6O1-3 + HO2 <=> CH2CH2CHO + H2O2 # Reaction 855 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: C3H6O1-3 + CH3 <=> CH2CH2CHO + CH4 # Reaction 856 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: CH2(S) + C2H4 <=> CC3H6 # Reaction 857 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.44e+51, b: -13.1, Ea: 1.42e+04} - {P: 0.01 atm, A: 6.16e+40, b: -10.5, Ea: 5428.1} - {P: 0.1 atm, A: 3.38e+54, b: -13.6, Ea: 1.65e+04} - {P: 0.1 atm, A: 6.93e+41, b: -10.3, Ea: 6188.9} - {P: 1.0 atm, A: 1.35e+54, b: -13.0, Ea: 1.89e+04} - {P: 1.0 atm, A: 1.81e+37, b: -8.55, Ea: 5521.0} - {P: 10.0 atm, A: 2.73e+47, b: -10.8, Ea: 1.42e+04} - {P: 10.0 atm, A: 4.26e+37, b: -8.32, Ea: 4770.2} - {P: 100.0 atm, A: 2.71e+50, b: -11.2, Ea: 1.67e+04} - {P: 100.0 atm, A: 4.68e+35, b: -7.37, Ea: 4689.1} note: |- =========================================================================================================== \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C3H8 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C3H6 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING - equation: CH2(S) + C2H4 <=> C3H6 # Reaction 858 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.82e+57, b: -14.3, Ea: 1.71e+04} - {P: 0.01 atm, A: 1.15e+45, b: -11.1, Ea: 6145.2} - {P: 0.1 atm, A: 3.84e+59, b: -14.4, Ea: 1.84e+04} - {P: 0.1 atm, A: 1.83e+45, b: -10.7, Ea: 6638.5} - {P: 1.0 atm, A: 2.13e+58, b: -13.5, Ea: 2.04e+04} - {P: 1.0 atm, A: 1.3e+40, b: -8.77, Ea: 5863.8} - {P: 10.0 atm, A: 8.48e+52, b: -11.6, Ea: 2.07e+04} - {P: 10.0 atm, A: 2.27e+32, b: -6.14, Ea: 4317.9} - {P: 100.0 atm, A: 6.07e+47, b: -9.85, Ea: 2.21e+04} - {P: 100.0 atm, A: 1.28e+24, b: -3.49, Ea: 2529.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + C2H4 <=> C3H5-A + H # Reaction 859 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.2e+19, b: -2.06, Ea: 1150.0} - {P: 0.01 atm, A: 1.08e+07, b: 1.62, Ea: -3174.6} - {P: 0.1 atm, A: 2.27e+21, b: -2.44, Ea: 2650.0} - {P: 0.1 atm, A: 1.37e+05, b: 2.15, Ea: -3799.2} - {P: 1.0 atm, A: 4.44e+35, b: -6.55, Ea: 1.39e+04} - {P: 1.0 atm, A: 3.89e+14, b: -0.42, Ea: 1237.6} - {P: 10.0 atm, A: 1.18e+28, b: -4.09, Ea: 1.4e+04} - {P: 10.0 atm, A: 2.45e+10, b: 0.67, Ea: 750.93} - {P: 100.0 atm, A: 6.51e+26, b: -3.58, Ea: 1.89e+04} - {P: 100.0 atm, A: 181.0, b: 2.97, Ea: -746.03} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + C2H4 <=> C2H3 + CH3 # Reaction 860 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.77e+19, b: -1.94, Ea: 6790.0} - {P: 0.01 atm, A: 4.3e+12, b: 0.19, Ea: -110.41} - {P: 0.1 atm, A: 1.68e+19, b: -1.8, Ea: 4310.0} - {P: 0.1 atm, A: 2.26e+11, b: 0.54, Ea: 47.81} - {P: 1.0 atm, A: 4.16e+24, b: -3.19, Ea: 9760.0} - {P: 1.0 atm, A: 4.92e+09, b: 1.02, Ea: 599.77} - {P: 10.0 atm, A: 7.89e+24, b: -3.07, Ea: 1.39e+04} - {P: 10.0 atm, A: 1.47e+08, b: 1.33, Ea: 1228.4} - {P: 100.0 atm, A: 7.36e+29, b: -4.28, Ea: 2.38e+04} - {P: 100.0 atm, A: 8.11e+10, b: 0.55, Ea: 5506.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + CH3 <=> C3H5-A + H # Reaction 861 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.12e+29, b: -4.95, Ea: 8000.0} - {P: 0.01 atm, A: 5.73e+15, b: -0.77, Ea: 1195.9} - {P: 0.1 atm, A: 4.86e+30, b: -5.03, Ea: 1.13e+04} - {P: 0.1 atm, A: 2.06e+13, b: -0.074, Ea: 1428.7} - {P: 1.0 atm, A: 5.3e+29, b: -4.57, Ea: 1.44e+04} - {P: 1.0 atm, A: 4.48e+10, b: 0.6, Ea: 1421.6} - {P: 10.0 atm, A: 1.32e+30, b: -4.54, Ea: 1.93e+04} - {P: 10.0 atm, A: 4.1e+06, b: 1.71, Ea: 1056.9} - {P: 100.0 atm, A: 5.16e+28, b: -4.03, Ea: 2.38e+04} - {P: 100.0 atm, A: 0.137, b: 3.91, Ea: -353.55} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 <=> C2H3 + CH3 # Reaction 862 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88e+78, b: -18.7, Ea: 1.3e+05} - {P: 0.01 atm, A: 1.69e+59, b: -13.6, Ea: 1.1329e+05} - {P: 0.1 atm, A: 8.73e+76, b: -17.9, Ea: 1.32e+05} - {P: 0.1 atm, A: 2.0e+60, b: -13.7, Ea: 1.1489e+05} - {P: 1.0 atm, A: 5.8e+75, b: -17.2, Ea: 1.34e+05} - {P: 1.0 atm, A: 6.7e+54, b: -11.8, Ea: 1.1384e+05} - {P: 10.0 atm, A: 8.12e+71, b: -15.8, Ea: 1.36e+05} - {P: 10.0 atm, A: 1.06e+47, b: -9.27, Ea: 1.1151e+05} - {P: 100.0 atm, A: 2.15e+64, b: -13.4, Ea: 1.35e+05} - {P: 100.0 atm, A: 7.29e+38, b: -6.7, Ea: 1.0874e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 <=> C3H5-A + H # Reaction 863 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.16e+74, b: -17.6, Ea: 1.2e+05} - {P: 0.01 atm, A: 2.98e+54, b: -12.3, Ea: 1.012e+05} - {P: 0.1 atm, A: 1.73e+70, b: -16.0, Ea: 1.2e+05} - {P: 0.1 atm, A: 1.37e+43, b: -8.87, Ea: 9.6365e+04} - {P: 1.0 atm, A: 1.08e+71, b: -15.9, Ea: 1.2486e+05} - {P: 1.0 atm, A: 6.28e+42, b: -8.51, Ea: 9.8004e+04} - {P: 10.0 atm, A: 6.4e+65, b: -14.2, Ea: 1.25e+05} - {P: 10.0 atm, A: 4.73e+35, b: -6.26, Ea: 9.5644e+04} - {P: 100.0 atm, A: 8.05e+56, b: -11.5, Ea: 1.22e+05} - {P: 100.0 atm, A: 4.34e+28, b: -4.06, Ea: 9.3114e+04} note: '\Author: WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING' - equation: C3H6 <=> CC3H6 # Reaction 864 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.26e+64, b: -15.6, Ea: 9.5e+04} - {P: 0.01 atm, A: 4.84e+41, b: -9.62, Ea: 7.9528e+04} - {P: 0.1 atm, A: 3.94e+67, b: -16.2, Ea: 1.01e+05} - {P: 0.1 atm, A: 8.07e+44, b: -10.2, Ea: 8.2671e+04} - {P: 1.0 atm, A: 6.14e+68, b: -16.2, Ea: 1.06e+05} - {P: 1.0 atm, A: 1.15e+47, b: -10.6, Ea: 8.5502e+04} - {P: 10.0 atm, A: 9.7e+66, b: -15.3, Ea: 1.09e+05} - {P: 10.0 atm, A: 1.33e+39, b: -7.98, Ea: 8.3303e+04} - {P: 100.0 atm, A: 1.45e+62, b: -13.6, Ea: 1.1e+05} - {P: 100.0 atm, A: 4.97e+31, b: -5.6, Ea: 8.0987e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC3H6 <=> C3H5-A + H # Reaction 865 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.33e+63, b: -14.6, Ea: 1.03e+05} - {P: 0.01 atm, A: 1.12e+40, b: -8.37, Ea: 8.5836e+04} - {P: 0.1 atm, A: 7.03e+63, b: -14.4, Ea: 1.07e+05} - {P: 0.1 atm, A: 1.06e+41, b: -8.33, Ea: 8.8499e+04} - {P: 1.0 atm, A: 5.07e+64, b: -14.3, Ea: 1.12e+05} - {P: 1.0 atm, A: 8.23e+43, b: -8.88, Ea: 9.2907e+04} - {P: 10.0 atm, A: 4.92e+61, b: -13.2, Ea: 1.15e+05} - {P: 10.0 atm, A: 1.27e+39, b: -7.33, Ea: 9.3401e+04} - {P: 100.0 atm, A: 4.82e+57, b: -11.7, Ea: 1.18e+05} - {P: 100.0 atm, A: 1.45e+28, b: -4.02, Ea: 9.0995e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC3H6 <=> C2H3 + CH3 # Reaction 866 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.31e+64, b: -15.1, Ea: 1.11e+05} - {P: 0.01 atm, A: 1.51e+49, b: -11.0, Ea: 9.9748e+04} - {P: 0.1 atm, A: 8.29e+64, b: -14.7, Ea: 1.14e+05} - {P: 0.1 atm, A: 1.05e+45, b: -9.46, Ea: 9.9275e+04} - {P: 1.0 atm, A: 1.0e+70, b: -15.7, Ea: 1.22e+05} - {P: 1.0 atm, A: 3.39e+50, b: -10.6, Ea: 1.0422e+05} - {P: 10.0 atm, A: 1.66e+67, b: -14.6, Ea: 1.24e+05} - {P: 10.0 atm, A: 1.76e+47, b: -9.43, Ea: 1.0493e+05} - {P: 100.0 atm, A: 7.87e+62, b: -13.1, Ea: 1.27e+05} - {P: 100.0 atm, A: 1.88e+39, b: -6.93, Ea: 1.0398e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + H <=> C3H6 # Reaction 867 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.96e+60, b: -15.2, Ea: 1.8e+04} - {P: 0.01 atm, A: 1.49e+48, b: -12.0, Ea: 7203.3} - {P: 0.1 atm, A: 3.2e+62, b: -15.1, Ea: 2.01e+04} - {P: 0.1 atm, A: 6.76e+46, b: -11.1, Ea: 7629.9} - {P: 1.0 atm, A: 2.31e+60, b: -14.0, Ea: 2.19e+04} - {P: 1.0 atm, A: 1.09e+40, b: -8.66, Ea: 6447.8} - {P: 10.0 atm, A: 3.69e+54, b: -12.0, Ea: 2.21e+04} - {P: 10.0 atm, A: 2.38e+31, b: -5.73, Ea: 4506.0} - {P: 100.0 atm, A: 1.15e+50, b: -10.4, Ea: 2.33e+04} - {P: 100.0 atm, A: 5.69e+25, b: -3.83, Ea: 3250.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + H <=> C3H5-A + H # Reaction 868 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.11e+17, b: -1.08, Ea: 1290.0} - {P: 0.01 atm, A: 6410.0, b: 2.61, Ea: -3778.4} - {P: 0.1 atm, A: 9.05e+29, b: -4.91, Ea: 8540.0} - {P: 0.1 atm, A: 5.19e+14, b: -0.3, Ea: 1090.4} - {P: 1.0 atm, A: 2.98e+30, b: -4.79, Ea: 1.2e+04} - {P: 1.0 atm, A: 8.17e+11, b: 0.49, Ea: 1184.6} - {P: 10.0 atm, A: 8.22e+28, b: -4.14, Ea: 1.54e+04} - {P: 10.0 atm, A: 2.79e+09, b: 1.09, Ea: 1187.5} - {P: 100.0 atm, A: 2.28e+29, b: -4.12, Ea: 2.09e+04} - {P: 100.0 atm, A: 6750.0, b: 2.7, Ea: 373.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + H <=> C2H3 + CH3 # Reaction 869 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.31e+16, b: -0.69, Ea: 5200.0} - {P: 0.01 atm, A: 8.04e+13, b: -0.14, Ea: 1150.0} - {P: 0.1 atm, A: 9.04e+16, b: -0.81, Ea: 4800.0} - {P: 0.1 atm, A: 7.17e+10, b: 0.67, Ea: 673.8} - {P: 1.0 atm, A: 2.01e+24, b: -2.86, Ea: 1.09e+04} - {P: 1.0 atm, A: 9.97e+08, b: 1.36, Ea: 1596.4} - {P: 10.0 atm, A: 2.75e+26, b: -3.31, Ea: 1.58e+04} - {P: 10.0 atm, A: 7.41e+07, b: 1.57, Ea: 2108.8} - {P: 100.0 atm, A: 3.15e+32, b: -4.83, Ea: 2.6e+04} - {P: 100.0 atm, A: 2.7e+12, b: 0.32, Ea: 6791.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + H <=> C3H6 # Reaction 870 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.82e+56, b: -14.28, Ea: 1.6407e+04} - {P: 0.01 atm, A: 1.95e+45, b: -11.4, Ea: 6309.0} - {P: 0.1 atm, A: 1.24e+62, b: -15.22, Ea: 1.9112e+04} - {P: 0.1 atm, A: 2.65e+48, b: -11.75, Ea: 7584.0} - {P: 1.0 atm, A: 3.77e+60, b: -14.24, Ea: 2.0603e+04} - {P: 1.0 atm, A: 4.28e+42, b: -9.54, Ea: 6789.0} - {P: 10.0 atm, A: 9.1e+56, b: -12.74, Ea: 2.2284e+04} - {P: 10.0 atm, A: 4.44e+34, b: -6.79, Ea: 5170.0} - {P: 100.0 atm, A: 6.39e+49, b: -10.35, Ea: 2.1902e+04} - {P: 100.0 atm, A: 5.11e+26, b: -4.13, Ea: 3313.0} - {P: 1000.0 atm, A: 1.42e+14, b: -0.06, Ea: 24.0} - {P: 1000.0 atm, A: 4.42e+11, b: 0.65, Ea: -306.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + H <=> C3H5-A + H # Reaction 871 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.47e+16, b: -0.84, Ea: 711.0} - {P: 0.01 atm, A: 453.0, b: 2.94, Ea: -4342.0} - {P: 0.1 atm, A: 1.47e+21, b: -2.26, Ea: 3180.0} - {P: 0.1 atm, A: 3.31e+11, b: 0.59, Ea: -749.0} - {P: 1.0 atm, A: 1.75e+30, b: -4.82, Ea: 1.0284e+04} - {P: 1.0 atm, A: 1.59e+13, b: 0.16, Ea: 963.0} - {P: 10.0 atm, A: 7.23e+28, b: -4.17, Ea: 1.3614e+04} - {P: 10.0 atm, A: 1.24e+10, b: 0.98, Ea: 842.0} - {P: 100.0 atm, A: 3.74e+28, b: -3.92, Ea: 1.8561e+04} - {P: 100.0 atm, A: 1.36e+06, b: 2.06, Ea: 447.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + H <=> C2H3 + CH3 # Reaction 872 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.43e+16, b: -0.59, Ea: 4573.0} - {P: 0.01 atm, A: 4.31e+13, b: -0.01, Ea: 435.0} - {P: 0.1 atm, A: 1.76e+15, b: -0.314, Ea: 3087.0} - {P: 0.1 atm, A: 9.21e+13, b: -0.22, Ea: 782.0} - {P: 1.0 atm, A: 2.09e+22, b: -2.34, Ea: 8157.0} - {P: 1.0 atm, A: 9.24e+09, b: 1.12, Ea: 844.0} - {P: 10.0 atm, A: 1.76e+25, b: -3.01, Ea: 1.3177e+04} - {P: 10.0 atm, A: 4.4e+08, b: 1.41, Ea: 1351.0} - {P: 100.0 atm, A: 9.72e+30, b: -4.44, Ea: 2.2834e+04} - {P: 100.0 atm, A: 6.46e+12, b: 0.22, Ea: 5469.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + H <=> C3H5-A + H2 # Reaction 873 rate-constant: {A: 3.644e+05, b: 2.455, Ea: 4361.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: REFIT TO REMOVE NEGATIVE A-FACTOR - equation: C3H6 + O2 <=> C3H5-A + HO2 # Reaction 874 rate-constant: {A: 6.62e+17, b: -1.16, Ea: 4.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + O <=> C3H5-A + OH # Reaction 875 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2468.4} note: '\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C3H6 + OH <=> C3H5-A + H2O # Reaction 876 rate-constant: {A: 2.1e+07, b: 1.77, Ea: 271.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + HO2 <=> C3H5-A + H2O2 # Reaction 877 rate-constant: {A: 0.0771, b: 4.4, Ea: 1.3547e+04} note: '\Author: SP !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C3H6 + CH3 <=> C3H5-A + CH4 # Reaction 878 rate-constant: {A: 55.2, b: 3.27, Ea: 7150.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: ADDED FROM LLNL PAH' - equation: C3H6 + CH3O <=> C3H5-A + CH3OH # Reaction 879 rate-constant: {A: 8.4e+10, b: 0.0, Ea: 2600.0} note: '\Author: WARNING !\Ref: BILL !\Comment: WARNING' - equation: C3H6 + CH3O2 <=> C3H5-A + CH3O2H # Reaction 880 rate-constant: {A: 0.0771, b: 4.4, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING' - equation: C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H # Reaction 881 rate-constant: {A: 0.0768, b: 4.4, Ea: 1.55e+04} - equation: C3H6 + C2H5 <=> C3H5-A + C2H6 # Reaction 882 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9800.0} note: '\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING !C3H6+C2H5O2<=>C3H5-A+C2H5O2H +7.68000000E-002 +4.40300000E+000 +1.35472000E+004' - equation: C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H # Reaction 883 rate-constant: {A: 0.0768, b: 4.403, Ea: 1.35472e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING' - equation: C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H # Reaction 884 rate-constant: {A: 0.0768, b: 4.4, Ea: 1.65e+04} - equation: C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H # Reaction 885 rate-constant: {A: 0.0768, b: 4.4, Ea: 1.65e+04} - equation: C3H6 + H <=> C3H5-T + H2 # Reaction 886 rate-constant: {A: 149.8, b: 3.381, Ea: 8909.5} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: C3H6 + O <=> C3H5-T + OH # Reaction 887 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H4 !\Comment: WARNING' - equation: C3H6 + OH <=> C3H5-T + H2O # Reaction 888 rate-constant: {A: 8.37e+12, b: 0.0, Ea: 4510.49} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + OH <=> C3H5-S + H2O # Reaction 889 rate-constant: {A: 4.34e+12, b: 0.0, Ea: 4534.334} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + HO2 <=> C3H5-T + H2O2 # Reaction 890 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: WARNING !\Ref: C3 NUIG CALCULATION J.M !\Comment: WARNING' - equation: C3H6 + O2 <=> C3H5-T + HO2 # Reaction 891 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: ESTIMATE C3 NUIG S. M. BURKE !\Comment: WARNING' - equation: C3H6 + CH3 <=> C3H5-T + CH4 # Reaction 892 rate-constant: {A: 89.0, b: 3.29, Ea: 1.46e+04} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: ADDED FROM LLNL PAH' - equation: C3H6 + H <=> C3H5-S + H2 # Reaction 893 duplicate: true rate-constant: {A: 510.1, b: 3.234, Ea: 1.2357e+04} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: C3H6 + H <=> C3H5-S + H2 # Reaction 894 duplicate: true rate-constant: {A: 396.9, b: 3.252, Ea: 1.2007e+04} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: C3H6 + O2 <=> C3H5-S + HO2 # Reaction 895 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: WARNING !\Ref: ESTIMATE C3 NUIG S. M. BURKE !\Comment: WARNING' - equation: C3H6 + O <=> C3H5-S + OH # Reaction 896 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H4 !\Comment: WARNING' - equation: C3H6 + HO2 <=> C3H5-S + H2O2 # Reaction 897 rate-constant: {A: 957.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: WARNING !\Ref: C3 NUIG CALCULATION J.M !\Comment: WARNING' - equation: C3H6 + CH3 <=> C3H5-S + CH4 # Reaction 898 rate-constant: {A: 719.0, b: 2.938, Ea: 1.3913e+04} note: '\Author: SP !\Ref: KUN, CBS-QB3 03.2014 !\Comment: WARNING' - equation: C3H5-S + CH2O <=> C3H6 + HCO # Reaction 899 rate-constant: {A: 16.5, b: 3.17, Ea: 9399.8} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C3H6 + C2H3 <=> C3H5-S + C2H4 # Reaction 900 rate-constant: {A: 94.0, b: 3.13, Ea: 8300.0} note: '\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: C3H6 + C2H3 <=> C3H5-T + C2H4 # Reaction 901 rate-constant: {A: 290.0, b: 3.03, Ea: 6200.0} note: '\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: C3H6 + C2H3 <=> C3H5-A + C2H4 # Reaction 902 rate-constant: {A: 54.0, b: 3.34, Ea: 3000.0} note: '\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: C3H6 + O <=> CH3CHCHO + H # Reaction 903 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING - equation: C3H6 + O <=> CH3COCH2 + H # Reaction 904 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C3H6 + O <=> CH2CHO + CH3 # Reaction 905 rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: '\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C3H6 + O <=> C2H5 + HCO # Reaction 906 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C3H6 + O <=> C2H4 + CH2O # Reaction 907 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C3H6 + H <=> NC3H7 # Reaction 908 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 7.99e+81, b: -23.161, Ea: 2.2239e+04} - {P: 0.0013 atm, A: 1.85e+26, b: -5.83, Ea: 3865.8} - {P: 0.04 atm, A: 4.24e+68, b: -18.427, Ea: 1.9665e+04} - {P: 0.04 atm, A: 2.82e+30, b: -6.49, Ea: 5470.8} - {P: 1.0 atm, A: 1.04e+49, b: -11.5, Ea: 1.5359e+04} - {P: 1.0 atm, A: 3.78e+28, b: -5.57, Ea: 5625.1} - {P: 10.0 atm, A: 6.2e+41, b: -8.892, Ea: 1.4637e+04} - {P: 10.0 atm, A: 1.46e+25, b: -4.28, Ea: 5247.8} - {P: 100.0 atm, A: 4.22e+27, b: -4.39, Ea: 9345.8} - {P: 100.0 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING - equation: C3H6 + H <=> C2H4 + CH3 # Reaction 909 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 1.54e+09, b: 1.35, Ea: 2542.0} - {P: 0.0013 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} - {P: 0.04 atm, A: 7.88e+10, b: 0.87, Ea: 3599.6} - {P: 0.04 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} - {P: 1.0 atm, A: 2.67e+12, b: 0.47, Ea: 5431.1} - {P: 1.0 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} - {P: 10.0 atm, A: 9.25e+22, b: -2.6, Ea: 1.2898e+04} - {P: 10.0 atm, A: 1.24e+05, b: 2.52, Ea: 3679.1} - {P: 100.0 atm, A: 1.32e+23, b: -2.42, Ea: 1.65e+04} - {P: 100.0 atm, A: 2510.0, b: 2.91, Ea: 3980.9} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING' - equation: C3H6 + H <=> IC3H7 # Reaction 910 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 1.35e+44, b: -10.68, Ea: 8196.4} - {P: 0.0013 atm, A: 2.17e+130, b: -32.58, Ea: 1.3614e+05} - {P: 0.04 atm, A: 2.11e+57, b: -14.23, Ea: 1.5147e+04} - {P: 0.04 atm, A: 2.25e+29, b: -5.84, Ea: 4241.9} - {P: 1.0 atm, A: 3.26e+61, b: -14.94, Ea: 2.0161e+04} - {P: 1.0 atm, A: 1.06e+30, b: -5.63, Ea: 5613.4} - {P: 10.0 atm, A: 5.3e+56, b: -13.12, Ea: 2.0667e+04} - {P: 10.0 atm, A: 6.11e+26, b: -4.44, Ea: 5182.3} - {P: 100.0 atm, A: 1.11e+50, b: -10.8, Ea: 2.0202e+04} - {P: 100.0 atm, A: 2.73e+23, b: -3.26, Ea: 4597.0} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING' - equation: C2H4 + CH3 <=> NC3H7 # Reaction 911 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 8.67e+48, b: -12.54, Ea: 1.8206e+04} - {P: 0.0013 atm, A: 1.12e+43, b: -11.3, Ea: 1.308e+04} - {P: 0.04 atm, A: 1.06e+49, b: -12.04, Ea: 2.0001e+04} - {P: 0.04 atm, A: 7.28e+39, b: -9.88, Ea: 1.3164e+04} - {P: 1.0 atm, A: 7.67e+47, b: -11.17, Ea: 2.2366e+04} - {P: 1.0 atm, A: 2.6e+33, b: -7.46, Ea: 1.2416e+04} - {P: 10.0 atm, A: 1.81e+45, b: -10.03, Ea: 2.3769e+04} - {P: 10.0 atm, A: 3.85e+27, b: -5.38, Ea: 1.1455e+04} - {P: 100.0 atm, A: 2.04e+40, b: -8.25, Ea: 2.4214e+04} - {P: 100.0 atm, A: 1.66e+21, b: -3.17, Ea: 1.0241e+04} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING' - equation: C3H6 + HO2 <=> C3H6O1-2 + OH # Reaction 912 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.72e+04, b: 2.29, Ea: 1.23361e+04} - {P: 0.1 atm, A: 1.09e+05, b: 2.18, Ea: 1.25346e+04} - {P: 1.0 atm, A: 4.66e+07, b: 1.42, Ea: 1.40662e+04} - {P: 10.0 atm, A: 1.93e+12, b: 0.107, Ea: 1.73848e+04} - {P: 100.0 atm, A: 1.3e+11, b: 0.544, Ea: 1.90592e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: SP !\Ref: GOLDSMITH ET AL., J. PHYS. CHEM. A 2012, 116, 3325-3346 !\Comment: WARNING - equation: C3H5-A + H <=> C3H4-A + H2 # Reaction 913 rate-constant: {A: 1232.0, b: 3.035, Ea: 2582.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: KLIPPENSTEIN & HARDING 2007 !\Comment: WARNING - equation: C3H5-A + OH <=> C3H4-A + H2O # Reaction 914 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING' - equation: C3H5-A + CH3 <=> C3H4-A + CH4 # Reaction 915 rate-constant: {A: 3.0e+12, b: -0.32, Ea: -131.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-A + C2H5 <=> C3H4-A + C2H6 # Reaction 916 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: C3H5-A + C2H3 <=> C3H4-A + C2H4 # Reaction 917 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: C3H4-A + C3H4-A <=> C3H5-A + C3H3 # Reaction 918 rate-constant: {A: 5.0e+14, b: 0.0, Ea: 6.47467e+04} note: '\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING' - equation: C3H5-S + CH3 <=> C3H4-A + CH4 # Reaction 919 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: C3H5-S + CH3 <=> C3H4-P + CH4 # Reaction 920 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-T + H <=> C3H4-P + H2 # Reaction 921 rate-constant: {A: 3.34e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-T + CH3 <=> C3H4-P + CH4 # Reaction 922 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-A + C3H5-A <=> C3H4-A + C3H6 # Reaction 923 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 4.77e+40, b: -9.3, Ea: 1.247e+04} - {P: 4.0 atm, A: 3.97e+32, b: -6.8, Ea: 9180.0} - {P: 10.0 atm, A: 1.46e+28, b: -5.5, Ea: 7410.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\Comment: WARNING - equation: C3H5-A + C2H5 <=> C2H4 + C3H6 # Reaction 924 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: C3H5-A + HCO <=> C3H6 + CO # Reaction 925 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-S + HCO <=> C3H6 + CO # Reaction 926 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-S + O <=> C2H4 + HCO # Reaction 927 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-S + OH => C2H4 + HCO + H # Reaction 928 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-S + HO2 => C2H4 + HCO + OH # Reaction 929 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-T + O <=> CH3 + CH2CO # Reaction 930 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-T + OH => CH3 + CH2CO + H # Reaction 931 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-T + HO2 => CH3 + CH2CO + OH # Reaction 932 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-T + HCO <=> C3H6 + CO # Reaction 933 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-A + O <=> C2H3CHO + H # Reaction 934 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING - equation: C3H5-A + OH => C2H3CHO + H + H # Reaction 935 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.3e+37, b: -6.71, Ea: 2.9306e+04} - {P: 1.0 atm, A: 4.2e+32, b: -5.16, Ea: 3.0126e+04} - {P: 10.0 atm, A: 1.6e+20, b: -1.56, Ea: 2.633e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING - equation: C3H5-A + O2 <=> C3H4-A + HO2 # Reaction 936 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 4.99e+15, b: -1.4, Ea: 2.2428e+04} - {P: 10.0 atm, A: 2.18e+21, b: -2.85, Ea: 3.0755e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C3H5-A + O2 <=> CH3CO + CH2O # Reaction 937 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 1.19e+15, b: -1.01, Ea: 2.0128e+04} - {P: 10.0 atm, A: 7.14e+15, b: -1.21, Ea: 2.1046e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-A + O2 <=> C2H3CHO + OH # Reaction 938 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 1.82e+13, b: -0.41, Ea: 2.2859e+04} - {P: 10.0 atm, A: 2.47e+13, b: -0.45, Ea: 2.3017e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H5-S + O2 <=> SC3H5OO # Reaction 939 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.71e+26, b: -6.57, Ea: 6937.0} - {P: 0.1 atm, A: 2.51e+34, b: -8.4, Ea: 4828.0} - {P: 0.316 atm, A: 9.99e+37, b: -9.13, Ea: 5553.0} - {P: 1.0 atm, A: 1.28e+40, b: -9.39, Ea: 6832.0} - {P: 3.16 atm, A: 8.2e+39, b: -8.99, Ea: 7829.0} - {P: 10.0 atm, A: 4.15e+37, b: -8.01, Ea: 8148.0} - {P: 31.6 atm, A: 8.57e+33, b: -6.68, Ea: 7744.0} - {P: 100.0 atm, A: 8.1e+29, b: -5.32, Ea: 6909.0} note: '\Author: SP WARNING !\Ref: X. CHEN AND F. GOLDSMITH(2017) !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH3CCHO + OH # Reaction 940 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.6e+08, b: 0.82, Ea: 2140.0} - {P: 0.1 atm, A: 5.95e+08, b: 0.79, Ea: 2231.0} - {P: 0.316 atm, A: 1.09e+09, b: 0.72, Ea: 2445.0} - {P: 1.0 atm, A: 5.81e+09, b: 0.52, Ea: 3046.0} - {P: 3.16 atm, A: 1.94e+11, b: 0.1, Ea: 4364.0} - {P: 10.0 atm, A: 2.94e+13, b: -0.49, Ea: 6477.0} - {P: 31.6 atm, A: 2.27e+15, b: -0.98, Ea: 8919.0} - {P: 100.0 atm, A: 5.11e+15, b: -1.02, Ea: 1.097e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH3CHCHO + O # Reaction 941 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.84e+09, b: 0.83, Ea: 1963.0} - {P: 0.1 atm, A: 2.34e+09, b: 0.81, Ea: 2049.0} - {P: 0.316 atm, A: 4.1e+09, b: 0.74, Ea: 2250.0} - {P: 1.0 atm, A: 1.91e+10, b: 0.55, Ea: 2807.0} - {P: 3.16 atm, A: 4.47e+11, b: 0.18, Ea: 4014.0} - {P: 10.0 atm, A: 2.99e+13, b: -0.31, Ea: 5862.0} - {P: 31.6 atm, A: 3.85e+14, b: -0.59, Ea: 7713.0} - {P: 100.0 atm, A: 3.47e+13, b: -0.24, Ea: 8639.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> C3H4-P + HO2 # Reaction 942 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.44e+06, b: 1.21, Ea: 4637.0} - {P: 0.1 atm, A: 6.73e+06, b: 1.19, Ea: 4712.0} - {P: 0.316 atm, A: 1.08e+07, b: 1.13, Ea: 4881.0} - {P: 1.0 atm, A: 3.89e+07, b: 0.98, Ea: 5342.0} - {P: 3.16 atm, A: 6.41e+08, b: 0.64, Ea: 6391.0} - {P: 10.0 atm, A: 5.5e+10, b: 0.12, Ea: 8218.0} - {P: 31.6 atm, A: 4.85e+12, b: -0.39, Ea: 1.053e+04} - {P: 100.0 atm, A: 2.77e+13, b: -0.55, Ea: 1.266e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH3CHCO + OH # Reaction 943 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 16.1, b: 2.92, Ea: 6822.0} - {P: 0.1 atm, A: 18.1, b: 2.91, Ea: 6863.0} - {P: 0.316 atm, A: 23.8, b: 2.88, Ea: 6959.0} - {P: 1.0 atm, A: 52.7, b: 2.78, Ea: 7238.0} - {P: 3.16 atm, A: 377.0, b: 2.55, Ea: 7948.0} - {P: 10.0 atm, A: 1.46e+04, b: 2.11, Ea: 9356.0} - {P: 31.6 atm, A: 1.1e+06, b: 1.61, Ea: 1.133e+04} - {P: 100.0 atm, A: 7.33e+06, b: 1.42, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> C2H3CHO + OH # Reaction 944 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.51e+14, b: -0.85, Ea: 1319.0} - {P: 0.1 atm, A: 4.73e+14, b: -0.85, Ea: 1337.0} - {P: 0.316 atm, A: 6.2e+14, b: -0.89, Ea: 1430.0} - {P: 1.0 atm, A: 2.46e+15, b: -1.05, Ea: 1912.0} - {P: 3.16 atm, A: 7.29e+16, b: -1.46, Ea: 3194.0} - {P: 10.0 atm, A: 4.24e+18, b: -1.93, Ea: 5094.0} - {P: 31.6 atm, A: 1.18e+19, b: -2.01, Ea: 6666.0} - {P: 100.0 atm, A: 8.16e+16, b: -1.34, Ea: 7005.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH2CHOCHO + H # Reaction 945 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.9e+15, b: -1.2, Ea: 1680.0} - {P: 0.1 atm, A: 5.11e+15, b: -1.2, Ea: 1694.0} - {P: 0.316 atm, A: 6.64e+15, b: -1.23, Ea: 1783.0} - {P: 1.0 atm, A: 2.67e+16, b: -1.4, Ea: 2267.0} - {P: 3.16 atm, A: 8.46e+17, b: -1.81, Ea: 3573.0} - {P: 10.0 atm, A: 5.18e+19, b: -2.29, Ea: 5513.0} - {P: 31.6 atm, A: 2.41e+20, b: -2.43, Ea: 7316.0} - {P: 100.0 atm, A: 6.81e+18, b: -1.93, Ea: 8297.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH3COCHO + H # Reaction 946 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.83e+08, b: 0.36, Ea: 259.0} - {P: 0.1 atm, A: 4.18e+08, b: 0.35, Ea: 291.3} - {P: 0.316 atm, A: 5.81e+08, b: 0.31, Ea: 409.8} - {P: 1.0 atm, A: 2.39e+09, b: 0.14, Ea: 914.8} - {P: 3.16 atm, A: 7.4e+10, b: -0.27, Ea: 2220.0} - {P: 10.0 atm, A: 5.24e+12, b: -0.77, Ea: 4175.0} - {P: 31.6 atm, A: 5.09e+13, b: -1.0, Ea: 6127.0} - {P: 100.0 atm, A: 4.68e+12, b: -0.64, Ea: 7364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH3 + CHOCHO # Reaction 947 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.82e+12, b: -0.3, Ea: 745.2} - {P: 0.1 atm, A: 1.93e+12, b: -0.31, Ea: 766.7} - {P: 0.316 atm, A: 2.56e+12, b: -0.35, Ea: 866.8} - {P: 1.0 atm, A: 1.03e+13, b: -0.51, Ea: 1357.0} - {P: 3.16 atm, A: 3.15e+14, b: -0.92, Ea: 2655.0} - {P: 10.0 atm, A: 2.28e+16, b: -1.42, Ea: 4628.0} - {P: 31.6 atm, A: 1.43e+17, b: -1.59, Ea: 6480.0} - {P: 100.0 atm, A: 7.49e+15, b: -1.17, Ea: 7576.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH2O + CH3CO # Reaction 948 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.0e+14, b: -1.31, Ea: 1709.0} - {P: 0.1 atm, A: 8.24e+14, b: -1.31, Ea: 1718.0} - {P: 0.316 atm, A: 1.05e+15, b: -1.34, Ea: 1797.0} - {P: 1.0 atm, A: 4.18e+15, b: -1.51, Ea: 2274.0} - {P: 3.16 atm, A: 2.3e+18, b: -2.27, Ea: 4429.0} - {P: 10.0 atm, A: 3.06e+17, b: -2.0, Ea: 4528.0} - {P: 31.6 atm, A: 4.91e+18, b: -2.29, Ea: 6709.0} - {P: 100.0 atm, A: 1.11e+16, b: -1.48, Ea: 6906.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH3CHO + HCO # Reaction 949 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 0.316 atm, A: 3.73e+18, b: -1.93, Ea: 2246.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 3.16 atm, A: 5.19e+20, b: -2.52, Ea: 4032.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 31.6 atm, A: 1.56e+23, b: -3.14, Ea: 7824.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CO2 + C2H5 # Reaction 950 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+16, b: -1.77, Ea: 2160.0} - {P: 0.1 atm, A: 1.69e+16, b: -1.77, Ea: 2164.0} - {P: 0.316 atm, A: 2.12e+16, b: -1.8, Ea: 2236.0} - {P: 1.0 atm, A: 8.51e+16, b: -1.97, Ea: 2709.0} - {P: 3.16 atm, A: 2.85e+18, b: -2.39, Ea: 4025.0} - {P: 10.0 atm, A: 1.2e+20, b: -2.81, Ea: 5858.0} - {P: 31.6 atm, A: 6.93e+20, b: -2.98, Ea: 7748.0} - {P: 100.0 atm, A: 9.18e+18, b: -2.39, Ea: 8508.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-S + O2 <=> CH2OH + CH2CO # Reaction 951 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.08e+09, b: -0.13, Ea: 634.0} - {P: 0.1 atm, A: 9.69e+09, b: -0.13, Ea: 658.4} - {P: 0.316 atm, A: 1.31e+10, b: -0.17, Ea: 765.8} - {P: 1.0 atm, A: 5.31e+10, b: -0.34, Ea: 1261.0} - {P: 3.16 atm, A: 3.72e+12, b: -0.85, Ea: 2820.0} - {P: 10.0 atm, A: 3.19e+07, b: 0.6, Ea: -26.2} - {P: 31.6 atm, A: 3.09e+11, b: -0.47, Ea: 4106.0} - {P: 100.0 atm, A: 6.81e+07, b: 0.63, Ea: 3590.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + O2 <=> TC3H5OO # Reaction 952 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C3H5-T + O2 <=> CH3COCH2 + O # Reaction 953 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.16e+20, b: -2.67, Ea: 6742.0} - {P: 0.01 atm, A: 1.24e+10, b: 0.62, Ea: -277.6} - {P: 0.1 atm, A: 7.02e+20, b: -2.67, Ea: 6713.0} - {P: 0.1 atm, A: 1.29e+10, b: 0.62, Ea: -247.7} - {P: 0.316 atm, A: 8.97e+20, b: -2.7, Ea: 6724.0} - {P: 0.316 atm, A: 1.51e+10, b: 0.6, Ea: -162.5} - {P: 1.0 atm, A: 6.45e+20, b: -2.65, Ea: 6489.0} - {P: 1.0 atm, A: 1.84e+10, b: 0.58, Ea: 38.4} - {P: 3.16 atm, A: 4.09e+20, b: -2.53, Ea: 6406.0} - {P: 3.16 atm, A: 8.86e+09, b: 0.67, Ea: 248.0} - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8697.0} - {P: 10.0 atm, A: 6.67e+09, b: 0.72, Ea: 778.1} - {P: 31.6 atm, A: 2.85e+25, b: -3.77, Ea: 1.153e+04} - {P: 31.6 atm, A: 1.43e+09, b: 0.92, Ea: 1219.0} - {P: 100.0 atm, A: 9.27e+25, b: -3.8, Ea: 1.391e+04} - {P: 100.0 atm, A: 7.14e+07, b: 1.28, Ea: 1401.0} note: '\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C3H5-T + O2 <=> C3H4-A + HO2 # Reaction 954 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.48e+07, b: 1.28, Ea: 4732.0} - {P: 0.1 atm, A: 1.05e+07, b: 1.33, Ea: 4929.0} - {P: 0.316 atm, A: 4.15e+06, b: 1.45, Ea: 4916.0} - {P: 1.0 atm, A: 2.55e+06, b: 1.53, Ea: 5139.0} - {P: 3.16 atm, A: 6.14e+06, b: 1.43, Ea: 5931.0} - {P: 10.0 atm, A: 4.39e+07, b: 1.22, Ea: 7305.0} - {P: 31.6 atm, A: 3.59e+08, b: 0.99, Ea: 8997.0} - {P: 100.0 atm, A: 1.83e+08, b: 1.11, Ea: 1.024e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + O2 <=> C3H4-P + HO2 # Reaction 955 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.22e+05, b: 1.7, Ea: 3399.0} - {P: 0.1 atm, A: 1.07e+06, b: 1.63, Ea: 3587.0} - {P: 0.316 atm, A: 3.19e+06, b: 1.5, Ea: 3969.0} - {P: 1.0 atm, A: 3.8e+07, b: 1.2, Ea: 4854.0} - {P: 3.16 atm, A: 2.52e+09, b: 0.7, Ea: 6443.0} - {P: 10.0 atm, A: 3.53e+11, b: 0.12, Ea: 8580.0} - {P: 31.6 atm, A: 1.02e+13, b: -0.25, Ea: 1.068e+04} - {P: 100.0 atm, A: 4.23e+12, b: -0.08, Ea: 1.201e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + O2 <=> CH3COCHO + H # Reaction 956 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.79e+14, b: -1.03, Ea: 912.0} - {P: 0.01 atm, A: 2.8e-04, b: 4.04, Ea: -7019.0} - {P: 0.1 atm, A: 5.03e+14, b: -1.04, Ea: 922.5} - {P: 0.1 atm, A: 3.45e-04, b: 4.01, Ea: -6978.0} - {P: 0.316 atm, A: 6.43e+14, b: -1.07, Ea: 982.9} - {P: 0.316 atm, A: 9.73e-04, b: 3.89, Ea: -6768.0} - {P: 1.0 atm, A: 3.73e+15, b: -1.29, Ea: 1441.0} - {P: 1.0 atm, A: 0.498, b: 3.15, Ea: -5496.0} - {P: 3.16 atm, A: 2.44e+18, b: -2.13, Ea: 3234.0} - {P: 3.16 atm, A: 1.34e+05, b: 1.67, Ea: -2931.0} - {P: 10.0 atm, A: 1.3e+15, b: -1.09, Ea: 2393.0} - {P: 10.0 atm, A: 4.5e+15, b: -3.08, Ea: -4836.0} - {P: 31.6 atm, A: 3.57e+33, b: -6.5, Ea: 1.491e+04} - {P: 31.6 atm, A: 3.84e+10, b: 0.22, Ea: 941.3} - {P: 100.0 atm, A: 3.28e+31, b: -5.76, Ea: 1.625e+04} - {P: 100.0 atm, A: 2.75e+08, b: 0.83, Ea: 857.6} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C3H5-T + O2 <=> CH2O + CH3CO # Reaction 957 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.77e+36, b: -7.6, Ea: 1.264e+04} - {P: 0.01 atm, A: 5.04e+15, b: -1.28, Ea: 515.3} - {P: 0.1 atm, A: 2.7e+36, b: -7.6, Ea: 1.261e+04} - {P: 0.1 atm, A: 5.1e+15, b: -1.28, Ea: 513.0} - {P: 0.316 atm, A: 2.17e+36, b: -7.57, Ea: 1.249e+04} - {P: 0.316 atm, A: 5.34e+15, b: -1.29, Ea: 520.6} - {P: 1.0 atm, A: 3.03e+35, b: -7.32, Ea: 1.182e+04} - {P: 1.0 atm, A: 6.76e+15, b: -1.31, Ea: 645.7} - {P: 3.16 atm, A: 1.59e+36, b: -7.47, Ea: 1.246e+04} - {P: 3.16 atm, A: 1.05e+16, b: -1.36, Ea: 1066.0} - {P: 10.0 atm, A: 5.76e+35, b: -7.2, Ea: 1.343e+04} - {P: 10.0 atm, A: 2.84e+15, b: -1.18, Ea: 1429.0} - {P: 31.6 atm, A: 3.54e+20, b: -2.57, Ea: 5578.0} - {P: 31.6 atm, A: 1.14e+69, b: -19.23, Ea: 1.476e+04} - {P: 100.0 atm, A: 3.03e+33, b: -6.28, Ea: 1.6e+04} - {P: 100.0 atm, A: 4.68e+10, b: 0.19, Ea: 830.6} note: '\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C3H5-T + O2 => CH2O + CH3 + CO # Reaction 958 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.47e+36, b: -7.6, Ea: 1.264e+04} - {P: 0.01 atm, A: 1.18e+16, b: -1.28, Ea: 515.3} - {P: 0.1 atm, A: 6.29e+36, b: -7.6, Ea: 1.261e+04} - {P: 0.1 atm, A: 1.19e+16, b: -1.28, Ea: 513.0} - {P: 0.316 atm, A: 5.06e+36, b: -7.57, Ea: 1.249e+04} - {P: 0.316 atm, A: 1.26e+16, b: -1.29, Ea: 520.6} - {P: 1.0 atm, A: 7.07e+35, b: -7.32, Ea: 1.182e+04} - {P: 1.0 atm, A: 1.58e+16, b: -1.31, Ea: 645.7} - {P: 3.16 atm, A: 3.72e+36, b: -7.47, Ea: 1.246e+04} - {P: 3.16 atm, A: 2.44e+16, b: -1.36, Ea: 1066.0} - {P: 10.0 atm, A: 1.34e+36, b: -7.2, Ea: 1.343e+04} - {P: 10.0 atm, A: 6.64e+15, b: -1.18, Ea: 1429.0} - {P: 31.6 atm, A: 8.26e+20, b: -2.57, Ea: 5578.0} - {P: 31.6 atm, A: 2.66e+69, b: -19.23, Ea: 1.476e+04} - {P: 100.0 atm, A: 7.07e+33, b: -6.28, Ea: 1.6e+04} - {P: 100.0 atm, A: 1.09e+11, b: 0.19, Ea: 830.6} note: '\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C3H5-T + O2 <=> C2H5 + CO2 # Reaction 959 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.37e+35, b: -7.76, Ea: 1.263e+04} - {P: 0.01 atm, A: 6.27e+13, b: -1.16, Ea: 406.3} - {P: 0.1 atm, A: 1.73e+35, b: -7.72, Ea: 1.252e+04} - {P: 0.1 atm, A: 6.24e+13, b: -1.16, Ea: 401.4} - {P: 0.316 atm, A: 4.47e+34, b: -7.55, Ea: 1.214e+04} - {P: 0.316 atm, A: 6.12e+13, b: -1.16, Ea: 397.0} - {P: 1.0 atm, A: 7.25e+31, b: -6.7, Ea: 1.044e+04} - {P: 1.0 atm, A: 5.32e+13, b: -1.14, Ea: 446.7} - {P: 3.16 atm, A: 3.63e+35, b: -7.75, Ea: 1.283e+04} - {P: 3.16 atm, A: 1.45e+14, b: -1.26, Ea: 987.7} - {P: 10.0 atm, A: 2.09e+35, b: -7.53, Ea: 1.405e+04} - {P: 10.0 atm, A: 5.02e+13, b: -1.11, Ea: 1409.0} - {P: 31.6 atm, A: 3.84e+18, b: -2.44, Ea: 5408.0} - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 1.543e+04} - {P: 100.0 atm, A: 1.21e+32, b: -6.32, Ea: 1.619e+04} - {P: 100.0 atm, A: 9.21e+08, b: 0.25, Ea: 855.3} note: '\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: TC3H5OO <=> CH3COCH2 + O # Reaction 960 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CH2CHO+O !\Comment: WARNING' - equation: TC3H5OO <=> C2H5 + CO2 # Reaction 961 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.21e+118, b: -33.13, Ea: 7.379e+04} - {P: 0.1 atm, A: 1.96e+29, b: -6.29, Ea: 3.092e+04} - {P: 0.316 atm, A: 8.56e+32, b: -7.21, Ea: 3.355e+04} - {P: 0.316 atm, A: 5.1e-66, b: 21.37, Ea: -1.111e+04} - {P: 1.0 atm, A: 3.27e+33, b: -7.22, Ea: 3.499e+04} - {P: 1.0 atm, A: 1.76e-47, b: 15.85, Ea: -5283.0} - {P: 10.0 atm, A: 8.16e+32, b: -6.76, Ea: 3.727e+04} - {P: 10.0 atm, A: 4.62, b: 2.1, Ea: 1.717e+04} - {P: 31.6 atm, A: 7.01e+37, b: -8.06, Ea: 4.22e+04} - {P: 31.6 atm, A: 3.49e+14, b: -1.58, Ea: 2.647e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CO2+CH3 !\Comment: WARNING' - equation: TC3H5OO <=> CH3COCHO + H # Reaction 962 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.41e+80, b: -22.2, Ea: 5.175e+04} - {P: 0.01 atm, A: 1.19e+28, b: -6.01, Ea: 2.874e+04} - {P: 0.1 atm, A: 3.31e+65, b: -17.01, Ea: 4.809e+04} - {P: 0.1 atm, A: 1.4e+25, b: -4.8, Ea: 2.894e+04} - {P: 0.316 atm, A: 5.98e+51, b: -12.62, Ea: 4.3e+04} - {P: 0.316 atm, A: 2.91e+20, b: -3.29, Ea: 2.755e+04} - {P: 1.0 atm, A: 1.48e+44, b: -10.12, Ea: 4.079e+04} - {P: 1.0 atm, A: 1.58e+19, b: -2.82, Ea: 2.762e+04} - {P: 3.16 atm, A: 1.26e+59, b: -14.33, Ea: 5.139e+04} - {P: 3.16 atm, A: 1.93e+22, b: -3.54, Ea: 2.998e+04} - {P: 10.0 atm, A: 4.93e+26, b: -4.67, Ea: 3.432e+04} - {P: 10.0 atm, A: 7.51e+29, b: -5.75, Ea: 3.449e+04} - {P: 31.6 atm, A: 2.06e+33, b: -6.38, Ea: 3.952e+04} - {P: 31.6 atm, A: 7.14e+61, b: -16.16, Ea: 4.328e+04} - {P: 100.0 atm, A: 1.3e+32, b: -5.92, Ea: 4.066e+04} - {P: 100.0 atm, A: 1.14e+19, b: -2.56, Ea: 2.967e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CHOCHO+O !\Comment: WARNING' - equation: TC3H5OO <=> CH2O + CH3CO # Reaction 963 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO !\Comment: WARNING' - equation: TC3H5OO => CH2O + CH3 + CO # Reaction 964 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: SP !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: SC3H5OO <=> CH3CHCHO + O # Reaction 965 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CH2CHO+O !\Comment: WARNING' - equation: SC3H5OO <=> CH3COCHO + H # Reaction 966 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.41e+80, b: -22.2, Ea: 5.175e+04} - {P: 0.01 atm, A: 1.19e+28, b: -6.01, Ea: 2.874e+04} - {P: 0.1 atm, A: 3.31e+65, b: -17.01, Ea: 4.809e+04} - {P: 0.1 atm, A: 1.4e+25, b: -4.8, Ea: 2.894e+04} - {P: 0.316 atm, A: 5.98e+51, b: -12.62, Ea: 4.3e+04} - {P: 0.316 atm, A: 2.91e+20, b: -3.29, Ea: 2.755e+04} - {P: 1.0 atm, A: 1.48e+44, b: -10.12, Ea: 4.079e+04} - {P: 1.0 atm, A: 1.58e+19, b: -2.82, Ea: 2.762e+04} - {P: 3.16 atm, A: 1.26e+59, b: -14.33, Ea: 5.139e+04} - {P: 3.16 atm, A: 1.93e+22, b: -3.54, Ea: 2.998e+04} - {P: 10.0 atm, A: 4.93e+26, b: -4.67, Ea: 3.432e+04} - {P: 10.0 atm, A: 7.51e+29, b: -5.75, Ea: 3.449e+04} - {P: 31.6 atm, A: 2.06e+33, b: -6.38, Ea: 3.952e+04} - {P: 31.6 atm, A: 7.14e+61, b: -16.16, Ea: 4.328e+04} - {P: 100.0 atm, A: 1.3e+32, b: -5.92, Ea: 4.066e+04} - {P: 100.0 atm, A: 1.14e+19, b: -2.56, Ea: 2.967e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CHOCHO+O !\Comment: WARNING' - equation: SC3H5OO <=> CH2O + CH3CO # Reaction 967 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO !\Comment: WARNING' - equation: SC3H5OO => CH2O + CH3 + CO # Reaction 968 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: SP !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: CH3CCHO + OH => CH2CCO + H2O + H # Reaction 969 rate-constant: {A: 1.58e+07, b: 1.8, Ea: 934.0} note: '\Author: NITIN !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING' - equation: CH3CCHO + HO2 => CH2CCO + H2O2 + H # Reaction 970 rate-constant: {A: 4820.0, b: 2.6, Ea: 1.391e+04} note: "\\Author: NITIN !\\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\\\ Comment: WARNING" - equation: CH2CCO <=> C2H2 + CO # Reaction 971 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 9.72e+12, b: -1.31, Ea: 9416.7} - {P: 1.0 atm, A: 1.25e+16, b: -1.83, Ea: 1.13408e+04} - {P: 10.0 atm, A: 1.04e+18, b: -2.1, Ea: 1.28269e+04} - {P: 100.0 atm, A: 8.69e+17, b: -1.81, Ea: 1.36567e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: NITIN !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM - equation: CH2COCH2 <=> C2H2 + CH2O # Reaction 972 rate-constant: {A: 6.0e+14, b: 0.0, Ea: 6.0e+04} note: '\Author: NITIN !\Ref: WARNING !\Comment: WARNING' - equation: CH2COCH2 + OH => CH2O + C2H + H2O # Reaction 973 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: CH2COCH2 + H => CH2O + C2H + H2 # Reaction 974 rate-constant: {A: 2.63e+07, b: 2.0, Ea: 5000.0} note: '\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: CH2COCH2 + O => CH2O + C2H + OH # Reaction 975 rate-constant: {A: 8.43e+13, b: 0.0, Ea: 5200.0} note: '\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: CH2COCH2 + HO2 => CH2O + C2H + H2O2 # Reaction 976 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: CH3COCH + O2 <=> CH3COCHO + O # Reaction 977 rate-constant: {A: 1.3e+06, b: 2.4202, Ea: 1604.0} note: '\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CHOCHO+O !\Comment: WARNING' - equation: CH3COCH + O2 => CO2 + H + CH3CO # Reaction 978 rate-constant: {A: 2.1e+09, b: 0.9929, Ea: -269.0} note: '\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: CH3COCH + OH => CH2CCO + H2O + H # Reaction 979 rate-constant: {A: 1.58e+07, b: 1.8, Ea: 934.0} note: '\Author: SP !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING' - equation: CH3COCH + HO2 => CH2CCO + H2O2 + H # Reaction 980 rate-constant: {A: 4820.0, b: 2.6, Ea: 1.391e+04} note: "\\Author: SP !\\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\\Comment:\ \ WARNING" - equation: CH2CHOCHO + O2 <=> CH2CHOCO + HO2 # Reaction 981 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.97e+04} note: '\Author: NL_WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH2CHOCHO + OH <=> CH2CHOCO + H2O # Reaction 982 rate-constant: {A: 1.58e+07, b: 1.8, Ea: 934.0} note: '\Author: NL_WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING' - equation: CH2CHOCHO + HO2 <=> CH2CHOCO + H2O2 # Reaction 983 rate-constant: {A: 4820.0, b: 2.6, Ea: 1.391e+04} note: "\\Author: NL_WARNING !\\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY\ \ H !\\Comment: WARNING" - equation: CH2CHOCHO + O <=> CH2CHOCO + OH # Reaction 984 rate-constant: {A: 2.755e+05, b: 2.45, Ea: 2830.0} note: '\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH2CHOCHO + H <=> CH2CHOCO + H2 # Reaction 985 rate-constant: {A: 6.5e+05, b: 2.4, Ea: 4471.0} note: '\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH2CHOCHO + CH3 <=> CH2CHOCO + CH4 # Reaction 986 rate-constant: {A: 0.755, b: 3.46, Ea: 5481.0} note: '\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH2CHOCHO + CH3O <=> CH2CHOCO + CH3OH # Reaction 987 rate-constant: {A: 5.48e+11, b: 0.0, Ea: 5000.0} note: '\Author: NL_WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH2CHOCHO + CH3O2 <=> CH2CHOCO + CH3O2H # Reaction 988 rate-constant: {A: 4820.0, b: 2.6, Ea: 1.391e+04} note: '\Author: NL_WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING' - equation: CH2CHOCHO + HCO <=> CH2CHOCO + CH2O # Reaction 989 rate-constant: {A: 5.4e+06, b: 1.9, Ea: 1.701e+04} note: '\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: CH2CHOCO <=> C2H3 + CO2 # Reaction 990 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 9.72e+12, b: -1.31, Ea: 9416.7} - {P: 1.0 atm, A: 1.25e+16, b: -1.83, Ea: 1.13408e+04} - {P: 10.0 atm, A: 1.04e+18, b: -2.1, Ea: 1.28269e+04} - {P: 100.0 atm, A: 8.69e+17, b: -1.81, Ea: 1.36567e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: NL_WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM - equation: C3H5-A + HO2 <=> C3H5O + OH # Reaction 991 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING - equation: C3H5-A + HO2 <=> AC3H5OOH # Reaction 992 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5-A + HO2 <=> C2H3CHO + H2O # Reaction 993 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: AC3H5OOH <=> C2H3CHO + H2O # Reaction 994 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: AC3H5OOH <=> C3H5O + OH # Reaction 995 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: DECOMP BELONGS TO THE ALLYL+HO2 MECHANISM.' - equation: C3H5-SOOH <=> CH3CHCHO + OH # Reaction 996 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 2.81469e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 2.80738e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 2.63485e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 2.3309e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 2.02131e+04} note: '\Author: SP !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC3H5Q <=> CH3COCH2 + OH # Reaction 997 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 3.09669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 3.08938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 2.91685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 2.6129e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 2.30331e+04} note: '\Author: SP !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5O <=> C2H3 + CH2O # Reaction 998 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 7.26e+06, b: 0.182, Ea: 1.78155e+04} - {P: 0.01 atm, A: 6.97e+16, b: -2.5, Ea: 2.08787e+04} - {P: 0.1 atm, A: 6.64e+23, b: -4.23, Ea: 2.3565e+04} - {P: 1.0 atm, A: 1.07e+26, b: -4.56, Ea: 2.46229e+04} - {P: 10.0 atm, A: 6.5e+29, b: -5.37, Ea: 2.6645e+04} - {P: 100.0 atm, A: 4.63e+31, b: -5.59, Ea: 2.89153e+04} - {P: 1000.0 atm, A: 8.52e+25, b: -3.61, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5O <=> CH2CHOCH2 # Reaction 999 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.17e+20, b: -4.15, Ea: 1.21213e+04} - {P: 0.01 atm, A: 4.79e+24, b: -5.03, Ea: 1.46061e+04} - {P: 0.1 atm, A: 1.9e+26, b: -5.16, Ea: 1.61244e+04} - {P: 1.0 atm, A: 1.51e+28, b: -5.4, Ea: 1.81654e+04} - {P: 10.0 atm, A: 2.42e+28, b: -5.17, Ea: 1.96912e+04} - {P: 100.0 atm, A: 5.57e+24, b: -3.86, Ea: 1.93952e+04} - {P: 1000.0 atm, A: 1.35e+18, b: -1.73, Ea: 1.73865e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5O <=> CH2CH2CHO # Reaction 1000 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.25e-49, b: 15.5, Ea: -1.56399e+04} - {P: 0.01 atm, A: 1.46e-88, b: 27.6, Ea: -3.5995e+04} - {P: 0.1 atm, A: 4.44e-22, b: 8.38, Ea: -3819.0} - {P: 1.0 atm, A: 6.23e+12, b: -1.44, Ea: 1.08292e+04} - {P: 10.0 atm, A: 3.48e+42, b: -9.91, Ea: 2.52979e+04} - {P: 100.0 atm, A: 1.88e+38, b: -8.16, Ea: 2.59745e+04} - {P: 1000.0 atm, A: 1.67e+21, b: -2.74, Ea: 2.03377e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5O <=> C2H3CHO + H # Reaction 1001 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.0e+15, b: -2.31, Ea: 1.46679e+04} - {P: 0.01 atm, A: 1.5e+22, b: -3.96, Ea: 1.8283e+04} - {P: 0.1 atm, A: 1.95e+23, b: -3.99, Ea: 1.91433e+04} - {P: 1.0 atm, A: 1.15e+25, b: -4.24, Ea: 2.03112e+04} - {P: 10.0 atm, A: 1.76e+28, b: -4.89, Ea: 2.27652e+04} - {P: 100.0 atm, A: 1.41e+27, b: -4.28, Ea: 2.37706e+04} - {P: 1000.0 atm, A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5O <=> C2H4 + HCO # Reaction 1002 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.62e+16, b: -2.84, Ea: 1.3197e+04} - {P: 0.01 atm, A: 1.26e+20, b: -3.53, Ea: 1.54692e+04} - {P: 0.1 atm, A: 2.13e+21, b: -3.64, Ea: 1.65845e+04} - {P: 1.0 atm, A: 1.07e+24, b: -4.16, Ea: 1.8985e+04} - {P: 10.0 atm, A: 8.42e+25, b: -4.4, Ea: 2.23826e+04} - {P: 100.0 atm, A: 1.86e+21, b: -2.73, Ea: 2.36588e+04} - {P: 1000.0 atm, A: 4.75e+08, b: 1.14, Ea: 2.09225e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CHOCH2 <=> C2H3 + CH2O # Reaction 1003 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.3e+09, b: -0.638, Ea: 1.97478e+04} - {P: 0.01 atm, A: 3.36e+21, b: -3.9, Ea: 2.39452e+04} - {P: 0.1 atm, A: 2.91e+29, b: -5.9, Ea: 2.72497e+04} - {P: 1.0 atm, A: 1.83e+34, b: -6.94, Ea: 3.06904e+04} - {P: 10.0 atm, A: 9.72e+33, b: -6.5, Ea: 3.30025e+04} - {P: 100.0 atm, A: 2.68e+27, b: -4.26, Ea: 3.33056e+04} - {P: 1000.0 atm, A: 8.81e+14, b: -0.326, Ea: 3.15531e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CHOCH2 <=> CH2CH2CHO # Reaction 1004 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.01e-92, b: 27.8, Ea: -3.73212e+04} - {P: 0.01 atm, A: 7.78e-11, b: 3.7, Ea: -2766.9} - {P: 0.1 atm, A: 5.11e+15, b: -2.76, Ea: 1.59376e+04} - {P: 1.0 atm, A: 4.48e+25, b: -5.2, Ea: 2.15322e+04} - {P: 10.0 atm, A: 3.97e+34, b: -7.41, Ea: 2.81169e+04} - {P: 100.0 atm, A: 5.62e+22, b: -3.56, Ea: 2.58067e+04} - {P: 1000.0 atm, A: 2.51e+20, b: -2.63, Ea: 2.92884e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CHOCH2 <=> C2H3CHO + H # Reaction 1005 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.93e+24, b: -5.05, Ea: 2.01084e+04} - {P: 0.01 atm, A: 2.14e+28, b: -5.8, Ea: 2.22194e+04} - {P: 0.1 atm, A: 1.93e+32, b: -6.64, Ea: 2.51082e+04} - {P: 1.0 atm, A: 8.6e+34, b: -7.11, Ea: 2.82091e+04} - {P: 10.0 atm, A: 2.17e+34, b: -6.64, Ea: 3.06476e+04} - {P: 100.0 atm, A: 4.17e+28, b: -4.71, Ea: 3.12319e+04} - {P: 1000.0 atm, A: 3.98e+18, b: -1.62, Ea: 3.01298e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CHOCH2 <=> C2H4 + HCO # Reaction 1006 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.23e+26, b: -5.84, Ea: 1.93569e+04} - {P: 0.01 atm, A: 1.32e+29, b: -6.21, Ea: 2.12936e+04} - {P: 0.1 atm, A: 3.47e+32, b: -6.96, Ea: 2.41973e+04} - {P: 1.0 atm, A: 1.44e+36, b: -7.76, Ea: 2.80078e+04} - {P: 10.0 atm, A: 9.72e+37, b: -8.02, Ea: 3.23946e+04} - {P: 100.0 atm, A: 2.43e+31, b: -5.81, Ea: 3.42958e+04} - {P: 1000.0 atm, A: 3.73e+14, b: -0.726, Ea: 3.20083e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CH2CHO <=> C2H3 + CH2O # Reaction 1007 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.89e-69, b: 21.5, Ea: 2638.0} - {P: 0.01 atm, A: 5.34e-33, b: 11.1, Ea: 1.67491e+04} - {P: 0.1 atm, A: 6.11e+26, b: -6.01, Ea: 4.41167e+04} - {P: 1.0 atm, A: 8.04e+35, b: -8.31, Ea: 4.69197e+04} - {P: 10.0 atm, A: 5.52e+40, b: -9.19, Ea: 5.05087e+04} - {P: 100.0 atm, A: 5.85e+35, b: -7.18, Ea: 5.20384e+04} - {P: 1000.0 atm, A: 1.93e+19, b: -1.94, Ea: 4.844e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CH2CHO <=> C2H3CHO + H # Reaction 1008 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.61e+10, b: -1.24, Ea: 3.23713e+04} - {P: 0.01 atm, A: 5.84e+15, b: -2.61, Ea: 3.28784e+04} - {P: 0.1 atm, A: 3.64e+23, b: -4.6, Ea: 3.42753e+04} - {P: 1.0 atm, A: 7.58e+31, b: -6.63, Ea: 3.78954e+04} - {P: 10.0 atm, A: 2.86e+32, b: -6.3, Ea: 3.99907e+04} - {P: 100.0 atm, A: 1.57e+23, b: -3.14, Ea: 3.80117e+04} - {P: 1000.0 atm, A: 4.52e+12, b: 0.214, Ea: 3.45705e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH2CH2CHO <=> C2H4 + HCO # Reaction 1009 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.9e+32, b: -7.24, Ea: 2.56875e+04} - {P: 0.01 atm, A: 5.3e+33, b: -7.28, Ea: 2.71006e+04} - {P: 0.1 atm, A: 2.0e+35, b: -7.41, Ea: 2.90273e+04} - {P: 1.0 atm, A: 1.01e+34, b: -6.7, Ea: 3.00181e+04} - {P: 10.0 atm, A: 9.76e+27, b: -4.63, Ea: 2.89239e+04} - {P: 100.0 atm, A: 2.11e+19, b: -1.85, Ea: 2.62398e+04} - {P: 1000.0 atm, A: 1.59e+13, b: 0.063, Ea: 2.40863e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C2H3 + CH2O <=> C2H3CHO + H # Reaction 1010 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.6e+04, b: 2.26, Ea: 1510.3} - {P: 0.01 atm, A: 5.13e+04, b: 2.17, Ea: 1675.5} - {P: 0.1 atm, A: 3.99e+05, b: 1.91, Ea: 2218.3} - {P: 1.0 atm, A: 1.75e+07, b: 1.45, Ea: 3428.0} - {P: 10.0 atm, A: 1.35e+09, b: 0.933, Ea: 5173.0} - {P: 100.0 atm, A: 2.24e+11, b: 0.357, Ea: 8001.3} - {P: 1000.0 atm, A: 6.01e+05, b: 2.09, Ea: 7895.6} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C2H3 + CH2O <=> C2H4 + HCO # Reaction 1011 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.11e+07, b: 1.09, Ea: 1807.2} - {P: 0.01 atm, A: 2.47e+07, b: 0.993, Ea: 1994.9} - {P: 0.1 atm, A: 2.47e+08, b: 0.704, Ea: 2596.2} - {P: 1.0 atm, A: 1.42e+10, b: 0.209, Ea: 3934.2} - {P: 10.0 atm, A: 3.45e+13, b: -0.726, Ea: 6944.3} - {P: 100.0 atm, A: 3.31e+14, b: -0.866, Ea: 1.09657e+04} - {P: 1000.0 atm, A: 16.5, b: 3.17, Ea: 9399.8} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: CH3CHCHO <=> CH2CH2CHO # Reaction 1012 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.23e+65, b: -18.01, Ea: 5.15e+04} - {P: 0.0009869 atm, A: 9.43e+16, b: -3.28, Ea: 3.195e+04} - {P: 0.009869 atm, A: 2.43e+27, b: -5.88, Ea: 3.811e+04} - {P: 0.009869 atm, A: 564.0, b: -7.68, Ea: -2367.0} - {P: 0.09869 atm, A: 3.53e+21, b: -3.61, Ea: 3.788e+04} - {P: 0.09869 atm, A: 0.342, b: -8.98, Ea: -1.124e+04} - {P: 0.9869 atm, A: 1.44e+12, b: -0.53, Ea: 3.529e+04} - {P: 0.9869 atm, A: 1.44e+12, b: -0.53, Ea: 3.529e+04} - {P: 9.869 atm, A: 1.36e+34, b: -6.67, Ea: 4.741e+04} - {P: 9.869 atm, A: 16.8, b: 2.48, Ea: 2.988e+04} - {P: 98.69 atm, A: 1.11e+20, b: -2.19, Ea: 4.278e+04} - {P: 98.69 atm, A: 6.7e-08, b: 5.27, Ea: 2.782e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING' - equation: CH3CHCHO <=> CH2CHCHOH # Reaction 1013 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.12e+43, b: -10.33, Ea: 4.101e+04} - {P: 0.000987 atm, A: 1.09e-10, b: 4.95, Ea: 1.59e+04} - {P: 0.00987 atm, A: 3.13e-10, b: 4.87, Ea: 1.627e+04} - {P: 0.00987 atm, A: 9.34e+40, b: -9.39, Ea: 4.198e+04} - {P: 0.0987 atm, A: 1.34e-06, b: 4.607, Ea: 2.00002e+04} - {P: 0.0987 atm, A: 2.66e+04, b: -3.6, Ea: 2.1e+04} - {P: 0.987 atm, A: 1220.0, b: 2.067, Ea: 2.500017e+04} - {P: 0.987 atm, A: 2.87e+04, b: -3.5, Ea: 2.11e+04} - {P: 9.87 atm, A: 5.94e+23, b: -3.69, Ea: 3.804e+04} - {P: 9.87 atm, A: 8.77e-15, b: 6.5, Ea: 1.557e+04} - {P: 98.7 atm, A: 3.51e+16, b: -1.47, Ea: 3.517e+04} - {P: 98.7 atm, A: 6.25e-17, b: 7.2, Ea: 1.498e+04} note: '\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188 \COMMENT !\COMMENT: WARNING' - equation: CH3CHCHO <=> C2H5 + CO # Reaction 1014 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.19e+24, b: -4.69, Ea: 4.161e+04} - {P: 0.0009869 atm, A: 0.0, b: 0.0, Ea: 0.0} - {P: 0.009869 atm, A: 2.15e+48, b: -11.6, Ea: 5.447e+04} - {P: 0.009869 atm, A: 9.02e+17, b: -3.22, Ea: 3.814e+04} - {P: 0.09869 atm, A: 4.35e+47, b: -11.06, Ea: 5.584e+04} - {P: 0.09869 atm, A: 1.23e+17, b: -2.75, Ea: 3.855e+04} - {P: 0.9869 atm, A: 7.95e+43, b: -9.64, Ea: 5.604e+04} - {P: 0.9869 atm, A: 9.89e+13, b: -1.61, Ea: 3.818e+04} - {P: 9.869 atm, A: 5.14e+23, b: -3.52, Ea: 4.687e+04} - {P: 9.869 atm, A: 9.51, b: -7.24, Ea: 1184.0} - {P: 98.69 atm, A: 1.7e+28, b: -4.59, Ea: 5.16e+04} - {P: 98.69 atm, A: 3.95e+05, b: 1.31, Ea: 3.659e+04} note: |- DONG 1027 CONVERGE REFIT!PLOG / 9.87E-02 -1.11E+14 -1.820 24810 / DONG 1027 CONVERGE REFIT!PLOG / 9.87E-02 6.50E+00 2.570 21470 / fit btw. 500 and 2000 K with MAE of 70%, 30% DONG 1027 CONVERGE REFIR!PLOG / 9.87E-01 -3.42E+08 0.030 23400 / DONG 1027 CONVERGE REFIR!PLOG / 9.87E-01 6.36E-03 3.590 20710 / fit btw. 500 and 2000 K with MAE of 70%, 30% \Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING - equation: CH3CHCHO <=> C2H4 + HCO # Reaction 1015 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 4.29e+53, b: -13.16, Ea: 5.313e+04} - {P: 0.0009869 atm, A: 3.11e+35, b: -8.14, Ea: 4.25e+04} - {P: 0.009869 atm, A: 3.44e+53, b: -12.82, Ea: 5.482e+04} - {P: 0.009869 atm, A: 1.21e+36, b: -8.06, Ea: 4.405e+04} - {P: 0.09869 atm, A: 1.18e+53, b: -12.37, Ea: 5.688e+04} - {P: 0.09869 atm, A: 2.69e+32, b: -6.63, Ea: 4.476e+04} - {P: 0.9869 atm, A: 6.35e+49, b: -11.06, Ea: 5.833e+04} - {P: 0.9869 atm, A: 2.18e+29, b: -5.57, Ea: 4.531e+04} - {P: 9.869 atm, A: 1.25e+47, b: -9.92, Ea: 6.126e+04} - {P: 9.869 atm, A: 5.08e+21, b: -3.11, Ea: 4.454e+04} - {P: 98.69 atm, A: 1.08e+46, b: -9.23, Ea: 6.703e+04} - {P: 98.69 atm, A: 8.62e+10, b: 0.34, Ea: 4.291e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING' - equation: CH3CHCHO <=> C2H3CHO + H # Reaction 1016 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.84e+57, b: -14.12, Ea: 5.678e+04} - {P: 0.0009869 atm, A: 4.76e+41, b: -9.85, Ea: 4.739e+04} - {P: 0.009869 atm, A: 3.14e+55, b: -13.24, Ea: 5.746e+04} - {P: 0.009869 atm, A: 3.72e+39, b: -8.95, Ea: 4.73e+04} - {P: 0.09869 atm, A: 3.54e+55, b: -12.93, Ea: 5.934e+04} - {P: 0.09869 atm, A: 1.45e+32, b: -6.32, Ea: 4.603e+04} - {P: 0.9869 atm, A: 6.49e+51, b: -11.47, Ea: 5.996e+04} - {P: 0.9869 atm, A: 3.03e+28, b: -5.01, Ea: 4.54e+04} - {P: 9.869 atm, A: 4.14e+47, b: -9.93, Ea: 6.064e+04} - {P: 9.869 atm, A: 5.82e+24, b: -3.71, Ea: 4.474e+04} - {P: 98.69 atm, A: 2.82e+42, b: -8.17, Ea: 6.072e+04} - {P: 98.69 atm, A: 4.19e+19, b: -1.96, Ea: 4.363e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: CH3CHCHO <=> CH3CHCO + H # Reaction 1017 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.14e+54, b: -13.74, Ea: 6.123e+04} - {P: 0.0009869 atm, A: 9.5e+40, b: -10.18, Ea: 5.299e+04} - {P: 0.009869 atm, A: 9.85e+55, b: -13.82, Ea: 6.304e+04} - {P: 0.009869 atm, A: 1.0e+42, b: -10.07, Ea: 5.388e+04} - {P: 0.09869 atm, A: 1.15e+58, b: -14.03, Ea: 6.537e+04} - {P: 0.09869 atm, A: 7.92e+35, b: -7.68, Ea: 5.318e+04} - {P: 0.9869 atm, A: 3.42e+55, b: -12.85, Ea: 6.637e+04} - {P: 0.9869 atm, A: 1.1e+32, b: -6.22, Ea: 5.273e+04} - {P: 9.869 atm, A: 1.87e+50, b: -10.89, Ea: 6.668e+04} - {P: 9.869 atm, A: 3.68e+29, b: -5.31, Ea: 5.243e+04} - {P: 98.69 atm, A: 1.31e+45, b: -9.08, Ea: 6.708e+04} - {P: 98.69 atm, A: 4.87e+23, b: -3.29, Ea: 5.123e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: CH2CH2CHO <=> CH2CHCHOH # Reaction 1018 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.07e+59, b: -16.46, Ea: 4.019e+04} - {P: 0.000987 atm, A: 1.28e+27, b: -6.56, Ea: 2.763e+04} - {P: 0.00987 atm, A: 8.91e+51, b: -13.75, Ea: 4.038e+04} - {P: 0.00987 atm, A: 5.61e+23, b: -5.14, Ea: 2.869e+04} - {P: 0.0987 atm, A: 9.48e+42, b: -10.5, Ea: 3.994e+04} - {P: 0.0987 atm, A: 6.75e+19, b: -3.65, Ea: 2.939e+04} - {P: 0.987 atm, A: 5.83e+06, b: 0.98, Ea: 2.81771e+04} - {P: 9.87 atm, A: 1.99e+14, b: -1.15, Ea: 3.394e+04} - {P: 9.87 atm, A: 1.12e-12, b: -7.96, Ea: -2.617e+04} - {P: 98.7 atm, A: 1.92e+08, b: 0.81, Ea: 3.45771e+04} - {P: 98.7 atm, A: 6.0e-29, b: 12.3, Ea: 2.984e+04} note: '\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING' - equation: CH2CH2CHO <=> C2H5 + CO # Reaction 1019 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.33e+155, b: -48.33, Ea: 6.065e+04} - {P: 0.000987 atm, A: 2.47e+130, b: -37.17, Ea: 8.775e+04} - {P: 0.00987 atm, A: 1.45e+14, b: -2.75, Ea: 2.394e+04} - {P: 0.00987 atm, A: 1.15e-18, b: -16.36, Ea: -6.734e+04} - {P: 0.0987 atm, A: 6.48e+27, b: -6.45, Ea: 3.078e+04} - {P: 0.0987 atm, A: 2.21e-16, b: -15.02, Ea: -5.98e+04} - {P: 0.987 atm, A: 3.82e+08, b: 0.06, Ea: 2.657712e+04} - {P: 0.987 atm, A: 3.04e-30, b: 12.2, Ea: 2.984e+04} - {P: 9.87 atm, A: 9.16e-23, b: 8.8, Ea: 1.244e+04} - {P: 9.87 atm, A: 2.43e+28, b: -5.45, Ea: 3.775e+04} - {P: 98.7 atm, A: 2.3e+09, b: 0.385, Ea: 3.007712e+04} - {P: 98.7 atm, A: 4.004e-29, b: 12.18, Ea: 1.884e+04} note: |2- FIT BTW. 300 AND 900 K WITH MAE OF 0.1%, 0.1% FIT BTW. 300 AND 1000 K WITH MAE OF 0.1%, 0.3% FIT BTW. 300 AND 1000 K WITH MAE OF 0.2%, 0.3% DONG 1027 CONVEREGE REFIT!PLOG / 9.87E-01 -1.60E+22 -2.960 43210 / DONG 1027 CONVEREGE REFIT!PLOG / 9.87E-01 1.90E-02 3.830 26520 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 3.3%, 9.7% FIT BTW. 500 AND 1000 K WITH MAE OF 90% FIT BTW. 300 AND 1200 K WITH MAE OF 9.9%, 19.7% DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 -2.59E-04 5.290 40020 / DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 2.40E-30 12.630 20840 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 1.2%, 3.7% FIT BTW. 500 AND 1000 K WITH MAE OF 20% \AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING - equation: CH2CH2CHO <=> CH3CHCO + H # Reaction 1020 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.12e+31, b: -7.95, Ea: 4.152e+04} - {P: 0.0009869 atm, A: 5.78e+14, b: -7.63, Ea: 2.044e+04} - {P: 0.009869 atm, A: 4.94e+92, b: -26.87, Ea: 6.494e+04} - {P: 0.009869 atm, A: 1.17e+24, b: -5.26, Ea: 3.953e+04} - {P: 0.09869 atm, A: 3.96e+62, b: -16.81, Ea: 5.559e+04} - {P: 0.09869 atm, A: 5.44e+22, b: -4.41, Ea: 3.966e+04} - {P: 0.9869 atm, A: 6.68e+50, b: -12.52, Ea: 5.369e+04} - {P: 0.9869 atm, A: 1.29e+20, b: -3.2, Ea: 4.006e+04} - {P: 9.869 atm, A: 7.9e+35, b: -7.38, Ea: 5.114e+04} - {P: 9.869 atm, A: 4.0e+19, b: -2.96, Ea: 4.106e+04} - {P: 98.69 atm, A: 2.3e+27, b: -4.42, Ea: 5.193e+04} - {P: 98.69 atm, A: 4.79e+04, b: 1.93, Ea: 3.849e+04} note: |2- FIT BTW. 300 AND 900 K WITH MAE OF 81.7%, 291.5% FIT BTW. 300 AND 1000 K WITH MAE OF 14.2%, 38.9% FIT BTW. 300 AND 1000 K WITH MAE OF 38.6%, 105.1% DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 -1.01E+02 2.920 33630 / DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 8.38E-24 10.000 15400 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 30.6%, 145.6% FIT BTW. 500 AND 1200 K WITH MAE OF 20.0% FIT BTW. 300 AND 1200 K WITH MAE OF 2.6%, 4.3% DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 -4.14E-21 9.180 14770 / DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 7.02E-31 12.460 12450 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 37.2%, 191.1% FIT BTW. 500 AND 1000 K WITH MAE OF 20% \Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING - equation: CH2CHCHOH <=> C2H5 + CO # Reaction 1021 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 4.97e+93, b: -26.12, Ea: 6.531e+04} - {P: 0.0009869 atm, A: 2.22e+41, b: -17.8, Ea: 1.898e+04} - {P: 0.009869 atm, A: 5.29e+40, b: -9.39, Ea: 4.806e+04} - {P: 0.009869 atm, A: 9.49e+16, b: -4.28, Ea: 3.248e+04} - {P: 0.09869 atm, A: 6.89e+49, b: -11.74, Ea: 5.6e+04} - {P: 0.09869 atm, A: 4.2e+25, b: -4.98, Ea: 4.286e+04} - {P: 0.9869 atm, A: 2.14e+45, b: -10.06, Ea: 5.831e+04} - {P: 0.9869 atm, A: 2.69e+21, b: -3.63, Ea: 4.309e+04} - {P: 9.869 atm, A: 4.1e+30, b: -5.55, Ea: 5.452e+04} - {P: 9.869 atm, A: 5.67e+17, b: -2.74, Ea: 4.243e+04} - {P: 98.69 atm, A: 7.47e+30, b: -5.45, Ea: 6.012e+04} - {P: 98.69 atm, A: 3880.0, b: 1.87, Ea: 4.008e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: CH2CHCHOH <=> C2H4 + HCO # Reaction 1022 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 4.12e+54, b: -13.58, Ea: 4.999e+04} - {P: 0.000987 atm, A: 2.73e+39, b: -9.41, Ea: 4.123e+04} - {P: 0.00987 atm, A: 3.93e+54, b: -13.21, Ea: 5.293e+04} - {P: 0.00987 atm, A: 2.1e+38, b: -8.82, Ea: 4.301e+04} - {P: 0.0987 atm, A: 1.19e+54, b: -12.71, Ea: 5.665e+04} - {P: 0.0987 atm, A: 3.98e+30, b: -6.11, Ea: 4.345e+04} - {P: 0.987 atm, A: 1.6e-04, b: 4.385, Ea: 3.607712e+04} - {P: 0.987 atm, A: 1.99e+30, b: -5.4, Ea: 4.8889e+04} - {P: 9.87 atm, A: 8.75e+41, b: -8.57, Ea: 6.068e+04} - {P: 9.87 atm, A: 5.24e+15, b: -1.53, Ea: 4.361e+04} - {P: 98.7 atm, A: 8.88e+36, b: -6.91, Ea: 6.484e+04} - {P: 98.7 atm, A: 5400.0, b: 2.03, Ea: 4.202e+04} note: '\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING' - equation: CH2CHCHOH <=> CH3CHCO + H # Reaction 1023 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.53e+51, b: -13.03, Ea: 5.555e+04} - {P: 0.0009869 atm, A: 5.47e+40, b: -10.2, Ea: 4.919e+04} - {P: 0.009869 atm, A: 2.58e+53, b: -13.15, Ea: 5.787e+04} - {P: 0.009869 atm, A: 1.01e+42, b: -10.1, Ea: 5.061e+04} - {P: 0.09869 atm, A: 5.49e+57, b: -13.97, Ea: 6.292e+04} - {P: 0.09869 atm, A: 3.17e+33, b: -6.92, Ea: 5.031e+04} - {P: 0.9869 atm, A: 2.5e+47, b: -10.44, Ea: 6.217e+04} - {P: 0.9869 atm, A: 8.34e+28, b: -5.47, Ea: 5.018e+04} - {P: 9.869 atm, A: 8.4e+35, b: -6.81, Ea: 6.033e+04} - {P: 9.869 atm, A: 1.49e+25, b: -4.48, Ea: 4.974e+04} - {P: 98.69 atm, A: 3.65e+34, b: -6.2, Ea: 6.515e+04} - {P: 98.69 atm, A: 4.28e+10, b: 0.2, Ea: 4.71e+04} note: |2- FIT BTW. 300 AND 1000 K WITH MAE OF 0.3%, 0.7% FIT BTW. 300 AND 1200 K WITH MAE OF 0.7%, 1.6% FIT BTW. 300 AND 1700 K WITH MAE OF 1.9%, 4.0% DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 1.24E+12 0.260 42150 / DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 -3.02E+25 -3.350 55820 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 10.4%, 29.4% FIT BTW. 500 AND 1900 K WITH MAE OF 10.4%, 29.4% FIT BTW. 300 AND 1900 K WITH MAE OF 6.9%, 13.5% FIT BTW. 300 AND 2500 K WITH MAE OF 11.6%, 31.8% \Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING - equation: CH2CHCHOH <=> C2H3CHO + H # Reaction 1024 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 6.38e+54, b: -13.54, Ea: 5.151e+04} - {P: 0.0009869 atm, A: 1.48e+42, b: -10.09, Ea: 4.417e+04} - {P: 0.009869 atm, A: 2.02e+55, b: -13.27, Ea: 5.436e+04} - {P: 0.009869 atm, A: 5.12e+40, b: -9.35, Ea: 4.532e+04} - {P: 0.09869 atm, A: 3.4e+54, b: -12.66, Ea: 5.764e+04} - {P: 0.09869 atm, A: 4.57e+29, b: -5.61, Ea: 4.406e+04} - {P: 0.9869 atm, A: 4.46e+44, b: -9.41, Ea: 5.685e+04} - {P: 0.9869 atm, A: 3.49e+29, b: -5.8, Ea: 4.459e+04} - {P: 9.869 atm, A: 4.68e+32, b: -5.7, Ea: 5.474e+04} - {P: 9.869 atm, A: 3.85e+21, b: -3.42, Ea: 4.312e+04} - {P: 98.69 atm, A: 4.58e+33, b: -5.79, Ea: 6.097e+04} - {P: 98.69 atm, A: 7.26e+05, b: 1.67, Ea: 4.028e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H5-A + CH3O2 <=> C3H5O + CH3O # Reaction 1025 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+CH3O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING - equation: C3H5-A + CH3O2 <=> AC4H7OOH # Reaction 1026 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 3.4e+29, b: -5.28, Ea: 4539.8} note: '\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING' - equation: AC4H7OOH <=> C3H5O + CH3O # Reaction 1027 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 2.56e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING' - equation: C3H6 + OH <=> C3H5OH + H # Reaction 1028 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 2.67e+13, b: 0.05, Ea: 1.0611e+04} - {P: 0.01 atm, A: 2.75e+13, b: 0.05, Ea: 1.0623e+04} - {P: 0.013 atm, A: 2.87e+13, b: 0.04, Ea: 1.0634e+04} - {P: 0.025 atm, A: 1.59e+14, b: -0.16, Ea: 1.1125e+04} - {P: 0.1 atm, A: 3.1e+14, b: -0.22, Ea: 1.1407e+04} - {P: 0.1315 atm, A: 3.78e+14, b: -0.24, Ea: 1.1458e+04} - {P: 1.0 atm, A: 9.15e+07, b: 1.42, Ea: 1.0087e+04} - {P: 10.0 atm, A: 3.66e+05, b: 2.14, Ea: 1.041e+04} - {P: 100.0 atm, A: 819.0, b: 2.84, Ea: 1.0481e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING - equation: C3H6 + OH <=> C2H3OH + CH3 # Reaction 1029 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 1.29e+06, b: 1.65, Ea: 1233.0} - {P: 0.01 atm, A: 1.82e+04, b: 2.1, Ea: 1162.0} - {P: 0.013 atm, A: 2040.0, b: 2.48, Ea: 1128.0} - {P: 0.025 atm, A: 288.0, b: 2.8, Ea: 1152.0} - {P: 0.1 atm, A: 14.0, b: 3.21, Ea: 1208.0} - {P: 0.1315 atm, A: 7.71, b: 3.29, Ea: 1216.0} - {P: 1.0 atm, A: 1.13e+04, b: 2.5, Ea: 3238.0} - {P: 10.0 atm, A: 2.41e+19, b: -1.74, Ea: 1.3107e+04} - {P: 100.0 atm, A: 0.33, b: 3.7, Ea: 3665.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: C3H6 + OH <=> IC3H5OH + H # Reaction 1030 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 2.87, b: 2.92, Ea: 625.0} - {P: 0.01 atm, A: 0.484, b: 2.98, Ea: 704.0} - {P: 0.013 atm, A: 0.313, b: 3.04, Ea: 721.0} - {P: 0.025 atm, A: 9.33e-03, b: 3.62, Ea: 677.0} - {P: 0.1 atm, A: 4.64e-05, b: 4.48, Ea: 687.0} - {P: 0.1315 atm, A: 2.71e-05, b: 4.56, Ea: 707.0} - {P: 1.0 atm, A: 7.65e-07, b: 5.05, Ea: 874.0} - {P: 10.0 atm, A: 2.64e+15, b: -0.8, Ea: 1.2728e+04} - {P: 100.0 atm, A: 4.87e-04, b: 4.32, Ea: 4020.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: C3H6 + OH <=> SC3H5OH + H # Reaction 1031 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 3.47e+06, b: 1.53, Ea: 4288.0} - {P: 0.01 atm, A: 1.08e+07, b: 1.34, Ea: 4576.0} - {P: 0.013 atm, A: 9.76e+06, b: 1.33, Ea: 4589.0} - {P: 0.025 atm, A: 5.14e+06, b: 1.36, Ea: 4594.0} - {P: 0.1 atm, A: 3.13e+05, b: 1.69, Ea: 4603.0} - {P: 0.1315 atm, A: 1.39e+05, b: 1.8, Ea: 4603.0} - {P: 1.0 atm, A: 103.0, b: 2.83, Ea: 4530.0} - {P: 10.0 atm, A: 0.034, b: 3.89, Ea: 4390.0} - {P: 100.0 atm, A: 4.46e-06, b: 5.03, Ea: 4132.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: SINEAD, MOD 0509 KWZ' - equation: C3H6 + OH <=> CH3CHO + CH3 # Reaction 1032 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 6.93e+05, b: 1.49, Ea: -536.0} - {P: 0.01 atm, A: 5940.0, b: 2.01, Ea: -560.0} - {P: 0.013 atm, A: 1100.0, b: 2.22, Ea: -680.0} - {P: 0.025 atm, A: 107.0, b: 2.5, Ea: -759.0} - {P: 0.1 atm, A: 0.783, b: 3.1, Ea: -919.0} - {P: 0.1315 atm, A: 0.307, b: 3.22, Ea: -946.0} - {P: 1.0 atm, A: 3.16e-04, b: 4.05, Ea: -1144.0} - {P: 10.0 atm, A: 7.59e-06, b: 4.49, Ea: -680.0} - {P: 100.0 atm, A: 5.45e-05, b: 4.22, Ea: 1141.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: C3H6OH1-2 <=> C3H6 + OH # Reaction 1033 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 1.48e+28, b: -5.71, Ea: 2.63e+04} - {P: 0.1 atm, A: 2.32e+32, b: -6.53, Ea: 3.02e+04} - {P: 1.0 atm, A: 1.51e+33, b: -6.46, Ea: 3.24e+04} - {P: 10.0 atm, A: 1.1e+30, b: -5.28, Ea: 3.26e+04} - {P: 100.0 atm, A: 3.75e+23, b: -3.22, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6OH2-1 <=> C3H6 + OH # Reaction 1034 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 8.0e+28, b: -5.92, Ea: 2.66e+04} - {P: 0.1 atm, A: 3.17e+33, b: -6.86, Ea: 3.05e+04} - {P: 1.0 atm, A: 1.29e+35, b: -7.02, Ea: 3.31e+04} - {P: 10.0 atm, A: 6.99e+32, b: -6.09, Ea: 3.37e+04} - {P: 100.0 atm, A: 4.49e+26, b: -4.08, Ea: 3.21e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-A + C2H2 <=> CVCCJCVC # Reaction 1035 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.26e+18, b: -3.825, Ea: 2.1675e+04} - {P: 0.01 atm, A: 1.67e+19, b: -3.817, Ea: 2.1302e+04} - {P: 0.1 atm, A: 5.86e+24, b: -5.082, Ea: 2.4663e+04} - {P: 1.0 atm, A: 5.94e+30, b: -6.43, Ea: 2.9602e+04} - {P: 10.0 atm, A: 1.92e+33, b: -6.747, Ea: 3.4091e+04} - {P: 100.0 atm, A: 2.02e+29, b: -5.207, Ea: 3.6576e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: LLNL !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: C3H5-A + C2H3 => C5H6 + H + H # Reaction 1036 rate-constant: {A: 1.6e+35, b: -14.0, Ea: 6.11377e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C3H4O1-2 <=> C2H2 + CH2O # Reaction 1037 rate-constant: {A: 6.0e+14, b: 0.0, Ea: 6.0e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C3H6 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C3H4-AC3H4-P \MECHCOMMENTS: KPS, 22 / 07 / 2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST \MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE \MECHCOMMENTS: PYROLYSIS OF C3H4-A /C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A /C3H4-P DUE TO AN OH ADDITION REACTION \MECHCOMMENTS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31 / 07 / 2015 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: YS TEST NEW CHANNLES BY ANALOGY TO PROPENE !\Ref: WARNING !\Comment: WARNING - equation: C3H4-P + HO2 <=> CH3CCHO + OH # Reaction 1038 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.49e+09, b: 0.91, Ea: 1.85e+04} - {P: 0.01 atm, A: 2.41e+07, b: 1.54, Ea: 1.469e+04} - {P: 0.1 atm, A: 5.93e+09, b: 0.9, Ea: 1.855e+04} - {P: 0.1 atm, A: 2.48e+07, b: 1.54, Ea: 1.47e+04} - {P: 0.316 atm, A: 6.8e+09, b: 0.88, Ea: 1.864e+04} - {P: 0.316 atm, A: 2.63e+07, b: 1.54, Ea: 1.473e+04} - {P: 1.0 atm, A: 1.56e+10, b: 0.77, Ea: 1.904e+04} - {P: 1.0 atm, A: 2.5e+07, b: 1.56, Ea: 1.479e+04} - {P: 3.16 atm, A: 3.48e+09, b: 0.99, Ea: 1.881e+04} - {P: 3.16 atm, A: 1.47e+08, b: 1.32, Ea: 1.509e+04} - {P: 10.0 atm, A: 5.39e+10, b: 0.61, Ea: 2.074e+04} - {P: 10.0 atm, A: 1.61e+08, b: 1.36, Ea: 1.542e+04} - {P: 31.6 atm, A: 3.7e+08, b: 1.23, Ea: 1.596e+04} - {P: 31.6 atm, A: 1.67e+07, b: 1.59, Ea: 1.591e+04} - {P: 100.0 atm, A: 1.45e+11, b: 0.48, Ea: 1.773e+04} - {P: 100.0 atm, A: 7.21e+06, b: 1.73, Ea: 1.602e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> CH3CHCHO + O # Reaction 1039 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.5e+06, b: 1.19, Ea: 1.288e+04} - {P: 0.01 atm, A: 2.94e-04, b: 4.16, Ea: 7736.0} - {P: 0.1 atm, A: 1.16e+08, b: 0.77, Ea: 1.36e+04} - {P: 0.1 atm, A: 6.14e-03, b: 3.81, Ea: 8394.0} - {P: 0.316 atm, A: 1.2e+07, b: 1.09, Ea: 1.305e+04} - {P: 0.316 atm, A: 5.44e-04, b: 4.09, Ea: 8044.0} - {P: 1.0 atm, A: 3.02e+07, b: 0.98, Ea: 1.331e+04} - {P: 1.0 atm, A: 2.48e-04, b: 4.19, Ea: 8203.0} - {P: 3.16 atm, A: 1.98e+74, b: -16.33, Ea: 1.092e+05} - {P: 3.16 atm, A: 6.57e+04, b: 1.85, Ea: 1.236e+04} - {P: 10.0 atm, A: 7.5e+14, b: -1.17, Ea: 1.835e+04} - {P: 10.0 atm, A: 0.292, b: 3.38, Ea: 1.059e+04} - {P: 31.6 atm, A: 8.63e+18, b: -2.27, Ea: 2.223e+04} - {P: 31.6 atm, A: 1.95, b: 3.17, Ea: 1.174e+04} - {P: 100.0 atm, A: 5.78e+18, b: -2.09, Ea: 2.435e+04} - {P: 100.0 atm, A: 0.11, b: 3.52, Ea: 1.198e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> CH3COCHO + H # Reaction 1040 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.51e+07, b: 0.48, Ea: 1.172e+04} - {P: 0.01 atm, A: 2.43e-06, b: 4.43, Ea: 5578.0} - {P: 0.1 atm, A: 7.43e+07, b: 0.5, Ea: 1.169e+04} - {P: 0.1 atm, A: 2.0e-06, b: 4.45, Ea: 5564.0} - {P: 0.316 atm, A: 7.91e+07, b: 0.49, Ea: 1.17e+04} - {P: 0.316 atm, A: 1.81e-06, b: 4.46, Ea: 5654.0} - {P: 1.0 atm, A: 2.18e+09, b: 0.06, Ea: 1.247e+04} - {P: 1.0 atm, A: 2.24e-05, b: 4.17, Ea: 6416.0} - {P: 3.16 atm, A: 7.0e+49, b: -10.18, Ea: 7.711e+04} - {P: 3.16 atm, A: 7.65e+05, b: 1.18, Ea: 1.134e+04} - {P: 10.0 atm, A: 4.06e+16, b: -2.03, Ea: 1.763e+04} - {P: 10.0 atm, A: 0.0201, b: 3.38, Ea: 8696.0} - {P: 31.6 atm, A: 9.38e+16, b: -2.03, Ea: 1.959e+04} - {P: 31.6 atm, A: 6.06e-03, b: 3.53, Ea: 9217.0} - {P: 100.0 atm, A: 5.91e+21, b: -3.32, Ea: 2.503e+04} - {P: 100.0 atm, A: 0.0676, b: 3.27, Ea: 1.076e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> CH3CHCO + OH # Reaction 1041 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.25e-07, b: 4.75, Ea: 1.553e+04} - {P: 0.01 atm, A: 1.31e-14, b: 6.58, Ea: 1.027e+04} - {P: 0.1 atm, A: 6.7e-07, b: 4.74, Ea: 1.555e+04} - {P: 0.1 atm, A: 1.29e-14, b: 6.59, Ea: 1.033e+04} - {P: 0.316 atm, A: 4.18e-07, b: 4.81, Ea: 1.541e+04} - {P: 0.316 atm, A: 3.99e-14, b: 6.36, Ea: 1.027e+04} - {P: 1.0 atm, A: 5.28e-07, b: 4.78, Ea: 1.546e+04} - {P: 1.0 atm, A: 3.28e-15, b: 6.7, Ea: 1.009e+04} - {P: 3.16 atm, A: 1.04e-06, b: 4.69, Ea: 1.564e+04} - {P: 3.16 atm, A: 8.71e-21, b: 8.3, Ea: 8107.0} - {P: 10.0 atm, A: 4.68e-05, b: 4.22, Ea: 1.678e+04} - {P: 10.0 atm, A: 8.36e-22, b: 8.76, Ea: 8804.0} - {P: 31.6 atm, A: 0.899, b: 2.97, Ea: 1.973e+04} - {P: 31.6 atm, A: 6.87e-14, b: 6.67, Ea: 1.313e+04} - {P: 100.0 atm, A: 3580.0, b: 1.97, Ea: 2.301e+04} - {P: 100.0 atm, A: 6.63e-12, b: 6.15, Ea: 1.473e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> CH3CHO + HCO # Reaction 1042 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.9e+13, b: -1.17, Ea: 1.375e+04} - {P: 0.01 atm, A: 8.43, b: 2.56, Ea: 7382.0} - {P: 0.1 atm, A: 4.26, b: 2.64, Ea: 7253.0} - {P: 0.1 atm, A: 1.56e+13, b: -1.05, Ea: 1.352e+04} - {P: 0.316 atm, A: 2.59e-06, b: 4.34, Ea: 4525.0} - {P: 0.316 atm, A: 6.9e+09, b: 0.0, Ea: 1.172e+04} - {P: 1.0 atm, A: 3.33e+102, b: -24.18, Ea: 1.386e+05} - {P: 1.0 atm, A: 8.07e+07, b: 0.6, Ea: 1.085e+04} - {P: 3.16 atm, A: 5.22e+15, b: -1.75, Ea: 1.518e+04} - {P: 3.16 atm, A: 3.54, b: 2.69, Ea: 8025.0} - {P: 10.0 atm, A: 7.32e+35, b: -7.77, Ea: 2.697e+04} - {P: 10.0 atm, A: 9.84e+06, b: 0.91, Ea: 1.171e+04} - {P: 31.6 atm, A: 1.78e+28, b: -5.3, Ea: 2.513e+04} - {P: 31.6 atm, A: 1.79e+04, b: 1.7, Ea: 1.125e+04} - {P: 100.0 atm, A: 2.47e+16, b: -1.7, Ea: 2.003e+04} - {P: 100.0 atm, A: 4.32e-06, b: 4.31, Ea: 6829.0} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 => CH3CHO + H + CO # Reaction 1043 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.1e+13, b: -1.17, Ea: 1.375e+04} - {P: 0.01 atm, A: 19.7, b: 2.56, Ea: 7382.0} - {P: 0.1 atm, A: 9.94, b: 2.64, Ea: 7253.0} - {P: 0.1 atm, A: 3.63e+13, b: -1.05, Ea: 1.352e+04} - {P: 0.316 atm, A: 6.05e-06, b: 4.34, Ea: 4525.0} - {P: 0.316 atm, A: 1.61e+10, b: 0.0, Ea: 1.172e+04} - {P: 1.0 atm, A: 7.77e+102, b: -24.18, Ea: 1.386e+05} - {P: 1.0 atm, A: 1.88e+08, b: 0.6, Ea: 1.085e+04} - {P: 3.16 atm, A: 1.22e+16, b: -1.75, Ea: 1.518e+04} - {P: 3.16 atm, A: 8.26, b: 2.69, Ea: 8025.0} - {P: 10.0 atm, A: 1.71e+36, b: -7.77, Ea: 2.697e+04} - {P: 10.0 atm, A: 2.3e+07, b: 0.91, Ea: 1.171e+04} - {P: 31.6 atm, A: 4.14e+28, b: -5.3, Ea: 2.513e+04} - {P: 31.6 atm, A: 4.19e+04, b: 1.7, Ea: 1.125e+04} - {P: 100.0 atm, A: 5.77e+16, b: -1.7, Ea: 2.003e+04} - {P: 100.0 atm, A: 1.01e-05, b: 4.31, Ea: 6829.0} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> CO + C2H5O # Reaction 1044 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.54e+11, b: 0.0, Ea: 4.951e+04} - {P: 0.01 atm, A: 2.89e+04, b: 1.23, Ea: 9903.0} - {P: 0.1 atm, A: 2.78e+08, b: 0.01, Ea: 1.192e+04} - {P: 0.1 atm, A: 9.67e-07, b: 4.15, Ea: 5173.0} - {P: 0.316 atm, A: 8.06e+07, b: 0.18, Ea: 1.165e+04} - {P: 0.316 atm, A: 1.84e-08, b: 4.62, Ea: 4517.0} - {P: 1.0 atm, A: 8.94e+69, b: -15.85, Ea: 1.025e+05} - {P: 1.0 atm, A: 5.38e+05, b: 0.86, Ea: 1.07e+04} - {P: 3.16 atm, A: 5.66e+12, b: -1.25, Ea: 1.457e+04} - {P: 3.16 atm, A: 5.37e-04, b: 3.42, Ea: 7218.0} - {P: 10.0 atm, A: 3.3e+23, b: -4.45, Ea: 2.121e+04} - {P: 31.6 atm, A: 2.43e+22, b: -3.96, Ea: 2.265e+04} - {P: 31.6 atm, A: 8.11, b: 2.3, Ea: 1.056e+04} - {P: 100.0 atm, A: 1.17e+18, b: -2.57, Ea: 2.236e+04} - {P: 100.0 atm, A: 6.86e-04, b: 3.42, Ea: 9329.0} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> CO2 + C2H5 # Reaction 1045 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.15e-07, b: 4.31, Ea: 4614.0} - {P: 0.01 atm, A: 2.01e+08, b: 0.0, Ea: 1.179e+04} - {P: 0.1 atm, A: 1.1e-07, b: 4.32, Ea: 4622.0} - {P: 0.1 atm, A: 2.01e+08, b: 0.0, Ea: 1.178e+04} - {P: 0.316 atm, A: 1.75e+142, b: -35.04, Ea: 1.887e+05} - {P: 0.316 atm, A: 1.55e+05, b: 0.95, Ea: 1.02e+04} - {P: 1.0 atm, A: 3.96e+84, b: -19.8, Ea: 1.198e+05} - {P: 1.0 atm, A: 1.38e+06, b: 0.68, Ea: 1.081e+04} - {P: 3.16 atm, A: 5.02e+13, b: -1.6, Ea: 1.498e+04} - {P: 3.16 atm, A: 9.29e-03, b: 3.0, Ea: 7659.0} - {P: 10.0 atm, A: 8.56e+28, b: -6.15, Ea: 2.403e+04} - {P: 10.0 atm, A: 1.86e+04, b: 1.26, Ea: 1.123e+04} - {P: 31.6 atm, A: 1.28e+27, b: -5.42, Ea: 2.538e+04} - {P: 31.6 atm, A: 289.0, b: 1.79, Ea: 1.124e+04} - {P: 100.0 atm, A: 1.71e+15, b: -1.8, Ea: 2.037e+04} - {P: 100.0 atm, A: 3.9e-07, b: 4.21, Ea: 7314.0} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-P + HO2 <=> SC3H5OO # Reaction 1046 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.99e+06, b: -1.02, Ea: 9152.0} - {P: 0.01 atm, A: 1.88e+26, b: -8.34, Ea: 9249.0} - {P: 0.1 atm, A: 6.02e+17, b: -3.82, Ea: 1.079e+04} - {P: 0.1 atm, A: 5.26e+129, b: -41.74, Ea: 3.593e+04} - {P: 0.316 atm, A: 2.47e+48, b: -12.82, Ea: 2.522e+04} - {P: 0.316 atm, A: 1.96e+18, b: -3.67, Ea: 1.048e+04} - {P: 1.0 atm, A: 4.06e+50, b: -13.07, Ea: 2.722e+04} - {P: 1.0 atm, A: 4.93e+21, b: -4.37, Ea: 1.222e+04} - {P: 3.16 atm, A: 9.08e+46, b: -11.57, Ea: 2.688e+04} - {P: 3.16 atm, A: 1.92e+22, b: -4.28, Ea: 1.308e+04} - {P: 10.0 atm, A: 4.6e+43, b: -10.24, Ea: 2.693e+04} - {P: 10.0 atm, A: 2.11e+21, b: -3.78, Ea: 1.338e+04} - {P: 31.6 atm, A: 5.61e+38, b: -8.49, Ea: 2.621e+04} - {P: 31.6 atm, A: 1.39e+20, b: -3.3, Ea: 1.341e+04} - {P: 100.0 atm, A: 2.53e+35, b: -7.26, Ea: 2.639e+04} - {P: 100.0 atm, A: 1.42e+19, b: -2.91, Ea: 1.342e+04} note: '\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: CH3CCHO + O2 => CO2 + H + CH3CO # Reaction 1047 rate-constant: {A: 2.1e+09, b: 0.9929, Ea: -269.0} note: '\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: CH3CCHO + O2 <=> CH3COCHO + O # Reaction 1048 rate-constant: {A: 1.3e+06, b: 2.4202, Ea: 1604.0} note: '\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CHOCHO+O GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: PC3H4OH-2 + O2 <=> CH3COCHO + OH # Reaction 1049 rate-constant: {A: 2.53e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: ANALOGY TO C2H2OH+O2<=>CHOCHO+OH M.SIESE, C.ZETZSCH, Z. PHYS. CHEM. 188(1995) 75-89 !\Comment: WARNING' - equation: CH2CCH2OH + O2 <=> C3H5O31 # Reaction 1050 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 0.316 atm, A: 1.97e+42, b: -10.05, Ea: 7463.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 3.16 atm, A: 3.27e+41, b: -9.24, Ea: 9297.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 31.6 atm, A: 8.38e+34, b: -6.89, Ea: 8499.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CCH2OH + O2 <=> CH2O + HOCH2CO # Reaction 1051 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 0.316 atm, A: 2.55e+21, b: -2.79, Ea: 2974.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 3.16 atm, A: 7.37e+24, b: -3.73, Ea: 6259.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 31.6 atm, A: 9.7e+24, b: -3.66, Ea: 9232.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5O31 => C3H5O32 # Reaction 1052 rate-constant: {A: 2.61e+10, b: 0.29, Ea: 2.04e+04} note: '\Author: SP ANOLOGY TO TQJC3H6OH<=>TQC3H6OI !\Ref: FOURNET ET AL. !\Comment: WARNING' - equation: C3H5O32 => CH2O + CH2CO + OH # Reaction 1053 rate-constant: {A: 1.99e+19, b: -1.5, Ea: 1.082e+04} note: '\Author: SP ANOLOGY TO TQC3H6OI<=>CH3CHO+CH2O+OH !\Ref: FOURNET ET AL. !\Comment: WARNING' - equation: C3H5O31 <=> CH2O + HOCH2CO # Reaction 1054 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: SP !\Ref: ANALOGY TO TC3H5OO<=>CH2O+CH3CO !\Comment: WARNING' - equation: C3H5O31 => CH2O + CO + CH2OH # Reaction 1055 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: SP !\Ref: TC3H5OO=>CH2O+CH3+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: SC3H4OH + HO2 <=> CH2COHCH2OOH # Reaction 1056 rate-constant: {A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC3H4OH + HO2 <=> CH2COHCH2O + OH # Reaction 1057 rate-constant: {A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC3H4OH + HO2 <=> CH2COHCHO + H2O # Reaction 1058 rate-constant: {A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COHCH2OOH <=> CH2COHCH2O + OH # Reaction 1059 rate-constant: {A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COHCH2OOH <=> CH2COHCHO + H2O # Reaction 1060 rate-constant: {A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COHCH2O <=> CH2COHCHO + H # Reaction 1061 rate-constant: {A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COHCH2O <=> HCO + C2H3OH # Reaction 1062 rate-constant: {A: 4.75e+08, b: 1.14, Ea: 2.09225e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COHCH2O <=> CH2(OH)OCH2 # Reaction 1063 rate-constant: {A: 1.35e+18, b: -1.73, Ea: 1.73865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2COHCH2O <=> CH2O + SC2H2OH # Reaction 1064 rate-constant: {A: 8.52e+25, b: -3.61, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + HO2 <=> CH3COCH + OH # Reaction 1065 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.49e+09, b: 0.91, Ea: 1.85e+04} - {P: 0.01 atm, A: 2.41e+07, b: 1.54, Ea: 1.469e+04} - {P: 0.1 atm, A: 5.93e+09, b: 0.9, Ea: 1.855e+04} - {P: 0.1 atm, A: 2.48e+07, b: 1.54, Ea: 1.47e+04} - {P: 0.316 atm, A: 6.8e+09, b: 0.88, Ea: 1.864e+04} - {P: 0.316 atm, A: 2.63e+07, b: 1.54, Ea: 1.473e+04} - {P: 1.0 atm, A: 1.56e+10, b: 0.77, Ea: 1.904e+04} - {P: 1.0 atm, A: 2.5e+07, b: 1.56, Ea: 1.479e+04} - {P: 3.16 atm, A: 3.48e+09, b: 0.99, Ea: 1.881e+04} - {P: 3.16 atm, A: 1.47e+08, b: 1.32, Ea: 1.509e+04} - {P: 10.0 atm, A: 5.39e+10, b: 0.61, Ea: 2.074e+04} - {P: 10.0 atm, A: 1.61e+08, b: 1.36, Ea: 1.542e+04} - {P: 31.6 atm, A: 3.7e+08, b: 1.23, Ea: 1.596e+04} - {P: 31.6 atm, A: 1.67e+07, b: 1.59, Ea: 1.591e+04} - {P: 100.0 atm, A: 1.45e+11, b: 0.48, Ea: 1.773e+04} - {P: 100.0 atm, A: 7.21e+06, b: 1.73, Ea: 1.602e+04} note: |- CH2COHCHO+HO2=CH2CR(OH)CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCHO+OH=CH2CR(OH)CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC2H2OH+CO=CH2CR(OH)CO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: SP !\Ref: ANALOGY TO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING - equation: C3H4-A + HO2 <=> CH3COCH2 + O # Reaction 1066 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.5e+06, b: 1.19, Ea: 1.288e+04} - {P: 0.01 atm, A: 2.94e-04, b: 4.16, Ea: 7736.0} - {P: 0.1 atm, A: 1.16e+08, b: 0.77, Ea: 1.36e+04} - {P: 0.1 atm, A: 6.14e-03, b: 3.81, Ea: 8394.0} - {P: 0.316 atm, A: 1.2e+07, b: 1.09, Ea: 1.305e+04} - {P: 0.316 atm, A: 5.44e-04, b: 4.09, Ea: 8044.0} - {P: 1.0 atm, A: 3.02e+07, b: 0.98, Ea: 1.331e+04} - {P: 1.0 atm, A: 2.48e-04, b: 4.19, Ea: 8203.0} - {P: 3.16 atm, A: 1.98e+74, b: -16.33, Ea: 1.092e+05} - {P: 3.16 atm, A: 6.57e+04, b: 1.85, Ea: 1.236e+04} - {P: 10.0 atm, A: 7.5e+14, b: -1.17, Ea: 1.835e+04} - {P: 10.0 atm, A: 0.292, b: 3.38, Ea: 1.059e+04} - {P: 31.6 atm, A: 8.63e+18, b: -2.27, Ea: 2.223e+04} - {P: 31.6 atm, A: 1.95, b: 3.17, Ea: 1.174e+04} - {P: 100.0 atm, A: 5.78e+18, b: -2.09, Ea: 2.435e+04} - {P: 100.0 atm, A: 0.11, b: 3.52, Ea: 1.198e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-A + HO2 <=> TC3H5OO # Reaction 1067 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.99e+06, b: -1.02, Ea: 9152.0} - {P: 0.01 atm, A: 1.88e+26, b: -8.34, Ea: 9249.0} - {P: 0.1 atm, A: 6.02e+17, b: -3.82, Ea: 1.079e+04} - {P: 0.1 atm, A: 5.26e+129, b: -41.74, Ea: 3.593e+04} - {P: 0.316 atm, A: 2.47e+48, b: -12.82, Ea: 2.522e+04} - {P: 0.316 atm, A: 1.96e+18, b: -3.67, Ea: 1.048e+04} - {P: 1.0 atm, A: 4.06e+50, b: -13.07, Ea: 2.722e+04} - {P: 1.0 atm, A: 4.93e+21, b: -4.37, Ea: 1.222e+04} - {P: 3.16 atm, A: 9.08e+46, b: -11.57, Ea: 2.688e+04} - {P: 3.16 atm, A: 1.92e+22, b: -4.28, Ea: 1.308e+04} - {P: 10.0 atm, A: 4.6e+43, b: -10.24, Ea: 2.693e+04} - {P: 10.0 atm, A: 2.11e+21, b: -3.78, Ea: 1.338e+04} - {P: 31.6 atm, A: 5.61e+38, b: -8.49, Ea: 2.621e+04} - {P: 31.6 atm, A: 1.39e+20, b: -3.3, Ea: 1.341e+04} - {P: 100.0 atm, A: 2.53e+35, b: -7.26, Ea: 2.639e+04} - {P: 100.0 atm, A: 1.42e+19, b: -2.91, Ea: 1.342e+04} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-A + HO2 <=> CH2O + CH3CO # Reaction 1068 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.9e+13, b: -1.17, Ea: 1.375e+04} - {P: 0.01 atm, A: 8.43, b: 2.56, Ea: 7382.0} - {P: 0.1 atm, A: 4.26, b: 2.64, Ea: 7253.0} - {P: 0.1 atm, A: 1.56e+13, b: -1.05, Ea: 1.352e+04} - {P: 0.316 atm, A: 2.59e-06, b: 4.34, Ea: 4525.0} - {P: 0.316 atm, A: 6.9e+09, b: 0.0, Ea: 1.172e+04} - {P: 1.0 atm, A: 3.33e+102, b: -24.18, Ea: 1.386e+05} - {P: 1.0 atm, A: 8.07e+07, b: 0.6, Ea: 1.085e+04} - {P: 3.16 atm, A: 5.22e+15, b: -1.75, Ea: 1.518e+04} - {P: 3.16 atm, A: 3.54, b: 2.69, Ea: 8025.0} - {P: 10.0 atm, A: 7.32e+35, b: -7.77, Ea: 2.697e+04} - {P: 10.0 atm, A: 9.84e+06, b: 0.91, Ea: 1.171e+04} - {P: 31.6 atm, A: 1.78e+28, b: -5.3, Ea: 2.513e+04} - {P: 31.6 atm, A: 1.79e+04, b: 1.7, Ea: 1.125e+04} - {P: 100.0 atm, A: 2.47e+16, b: -1.7, Ea: 2.003e+04} - {P: 100.0 atm, A: 4.32e-06, b: 4.31, Ea: 6829.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C3H4-A + HO2 => CH2O + CH3 + CO # Reaction 1069 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.1e+13, b: -1.17, Ea: 1.375e+04} - {P: 0.01 atm, A: 19.7, b: 2.56, Ea: 7382.0} - {P: 0.1 atm, A: 9.94, b: 2.64, Ea: 7253.0} - {P: 0.1 atm, A: 3.63e+13, b: -1.05, Ea: 1.352e+04} - {P: 0.316 atm, A: 6.05e-06, b: 4.34, Ea: 4525.0} - {P: 0.316 atm, A: 1.61e+10, b: 0.0, Ea: 1.172e+04} - {P: 1.0 atm, A: 7.77e+102, b: -24.18, Ea: 1.386e+05} - {P: 1.0 atm, A: 1.88e+08, b: 0.6, Ea: 1.085e+04} - {P: 3.16 atm, A: 1.22e+16, b: -1.75, Ea: 1.518e+04} - {P: 3.16 atm, A: 8.26, b: 2.69, Ea: 8025.0} - {P: 10.0 atm, A: 1.71e+36, b: -7.77, Ea: 2.697e+04} - {P: 10.0 atm, A: 2.3e+07, b: 0.91, Ea: 1.171e+04} - {P: 31.6 atm, A: 4.14e+28, b: -5.3, Ea: 2.513e+04} - {P: 31.6 atm, A: 4.19e+04, b: 1.7, Ea: 1.125e+04} - {P: 100.0 atm, A: 5.77e+16, b: -1.7, Ea: 2.003e+04} - {P: 100.0 atm, A: 1.01e-05, b: 4.31, Ea: 6829.0} note: '\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING' - equation: C2H2 + CH2(S) <=> C3H4-P # Reaction 1070 rate-constant: {A: 6.63e+07, b: 1.475, Ea: -1651.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: POLINO ET AL., J. PHYS. CHEM. A 2013, 117, 12677-12692 !\Comment: WARNING - equation: C2H + CH3 <=> C3H4-P # Reaction 1071 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: P-DEP IS WRONG, PARTICULARLY ATLOW-P, THIS PATHWAY NOT TREATED IN P-DEPEND' - equation: C3H4-A <=> C3H4-P # Reaction 1072 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 6.04e+53, b: -12.2, Ea: 8.43e+04} - {P: 1.0 atm, A: 7.762e+39, b: -7.8, Ea: 7.8446e+04} - {P: 10.0 atm, A: 4.786e+48, b: -10.0, Ea: 8.8685e+04} note: '\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING' - equation: CC3H4 <=> C3H4-P # Reaction 1073 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 2.512e+50, b: -11.82, Ea: 5.0914e+04} - {P: 1.0 atm, A: 1.23e+37, b: -7.51, Ea: 4.5551e+04} - {P: 10.0 atm, A: 1.66e+37, b: -7.24, Ea: 4.8013e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC3H4 <=> C3H4-A # Reaction 1074 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 9.772e+43, b: -9.97, Ea: 5.6007e+04} - {P: 1.0 atm, A: 2.512e+26, b: -4.56, Ea: 4.3922e+04} - {P: 10.0 atm, A: 5.012e+35, b: -6.87, Ea: 5.1298e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + H <=> C3H4-P # Reaction 1075 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 1.82e+36, b: -7.36, Ea: 6039.0} - {P: 1.0 atm, A: 3.98e+29, b: -5.06, Ea: 4861.0} - {P: 10.0 atm, A: 5.35e+23, b: -3.15, Ea: 3261.0} note: '\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING !SP_' - equation: C3H3 + H <=> C3H4-A # Reaction 1076 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 1.7e+36, b: -7.41, Ea: 6337.0} - {P: 1.0 atm, A: 1.58e+29, b: -5.0, Ea: 4711.0} - {P: 10.0 atm, A: 4.35e+23, b: -3.2, Ea: 3255.0} note: '\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING !SP_' - equation: C3H3 + H <=> CC3H4 # Reaction 1077 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 8.913e+112, b: -28.26, Ea: 8.3611e+04} - {P: 1.0 atm, A: 1.072e+21, b: -2.95, Ea: 2687.0} - {P: 10.0 atm, A: 3.236e+18, b: -2.05, Ea: 2053.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + C2H <=> C2H2 + C3H3 # Reaction 1078 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONCH2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C3H4-P + O2 <=> C3H3 + HO2 # Reaction 1079 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 4.26e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H4-A + O2 <=> C3H3 + HO2 # Reaction 1080 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.132e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING' - equation: O2 + C3H4-A => CH2O + CH2CO # Reaction 1081 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 4.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + C3H4-P => HCO + CH3CO # Reaction 1082 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-P + H <=> C3H3 + H2 # Reaction 1083 rate-constant: {A: 2.86e+04, b: 2.825, Ea: 4821.0} note: '\Author: WARNING !\Ref: ANALOGIES WITH C3H6 A AND S !\Comment: WARNING' - equation: C3H4-P + HO2 <=> C3H3 + H2O2 # Reaction 1084 rate-constant: {A: 0.17, b: 4.4, Ea: 1.3547e+04} note: 'C3H4-P+HO2<=>C3H3+H2O2 +1.78000000E+002 +3.56000000E+000 +1.57000000E+004 !\Author: SP !\Ref: ESTIMATE !\Comment: WARNING' - equation: C3H4-A + HO2 <=> C3H3 + H2O2 # Reaction 1085 rate-constant: {A: 0.077, b: 4.403, Ea: 1.35472e+04} note: '\Author: SP !\Ref: ANALOGHY TO C3H6+HO2 !\Comment: WARNING' - equation: C3H4-P + CH3 <=> C3H3 + CH4 # Reaction 1086 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 7700.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + CH3 <=> C3H3 + CH4 # Reaction 1087 rate-constant: {A: 44.0, b: 3.24, Ea: 7761.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: 2 C3H4-A => C2H4 + C4H4 # Reaction 1088 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 2.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: 2 C3H4-P => C2H4 + C4H4 # Reaction 1089 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 2.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-P + CH3O2 <=> C3H3 + CH3O2H # Reaction 1090 rate-constant: {A: 0.0771, b: 4.4, Ea: 1.35e+04} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: C3H4-P + C2H <=> C2H2 + C3H3 # Reaction 1091 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H4-P + C2H3 <=> C3H3 + C2H4 # Reaction 1092 rate-constant: {A: 480.0, b: 3.09, Ea: 3600.0} note: '\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: C3H4-P + C3H5-A <=> C3H3 + C3H6 # Reaction 1093 rate-constant: {A: 316.0, b: 3.224, Ea: 1.7402e+04} note: '\Author: SP !\Ref: CBS-QB3, KUN 01-20-2014, KUN WANG !\Comment: WARNING' - equation: C3H4-A + H <=> C3H3 + H2 # Reaction 1094 rate-constant: {A: 6625.0, b: 3.095, Ea: 5522.0} note: '\Author: SP !\Ref: MILLER ET AL., J. PHYS. CHEM. A, VOL. 112, NO. 39, 2008 !\Comment: WARNING' - equation: C3H4-A + OH <=> C3H3 + H2O # Reaction 1095 duplicate: true rate-constant: {A: 5.05e+05, b: 2.36, Ea: 2879.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-A + OH <=> C3H3 + H2O # Reaction 1096 duplicate: true rate-constant: {A: 5.95e+04, b: 2.5, Ea: 661.1} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-P + OH <=> C3H3 + H2O # Reaction 1097 duplicate: true rate-constant: {A: 3.87e+05, b: 2.34, Ea: 2173.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-P + OH <=> C3H3 + H2O # Reaction 1098 duplicate: true rate-constant: {A: 4.93e+04, b: 2.48, Ea: -62.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-A + CH3 <=> C2H3 + C2H4 # Reaction 1099 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.17e+14, b: -0.748, Ea: 1.7356e+04} - {P: 0.01 atm, A: 3.48e+12, b: -0.313, Ea: 1.6527e+04} - {P: 0.1 atm, A: 2.73e+17, b: -1.698, Ea: 1.9791e+04} - {P: 1.0 atm, A: 3.93e+25, b: -3.975, Ea: 2.6034e+04} - {P: 10.0 atm, A: 4.04e+33, b: -6.14, Ea: 3.4023e+04} - {P: 100.0 atm, A: 2.69e+38, b: -7.298, Ea: 4.2739e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + CH3O2 <=> C3H3 + CH3O2H # Reaction 1100 rate-constant: {A: 0.077, b: 4.4, Ea: 1.38e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + C3H5-A <=> C3H3 + C3H6 # Reaction 1101 rate-constant: {A: 840.0, b: 3.224, Ea: 1.7402e+04} note: '\Author: SP !\Ref: LLNL, RATE MODIFIED, USED RATE FROM C4H8-1+C3H5-A AND REDICED IT BY FACTOR OF 8 !\Comment: WARNING' - equation: C3H4-A + H <=> C3H4-P + H # Reaction 1102 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.49e+10, b: 0.89, Ea: 2503.0} - {P: 0.039 atm, A: 1.48e+13, b: 0.26, Ea: 4103.0} - {P: 1.0 atm, A: 2.48e+15, b: -0.33, Ea: 6436.0} - {P: 10.0 atm, A: 2.35e+25, b: -3.23, Ea: 1.3165e+04} - {P: 10.0 atm, A: 1.79e+07, b: 1.98, Ea: 4521.0} - {P: 100.0 atm, A: 1.02e+24, b: -2.67, Ea: 1.5552e+04} - {P: 100.0 atm, A: 4.63e+04, b: 2.62, Ea: 4466.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING - equation: C3H4-A + H <=> C3H5-A # Reaction 1103 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.21e+61, b: -15.25, Ea: 2.0076e+04} - {P: 0.001 atm, A: 2.8e+38, b: -8.67, Ea: 8035.0} - {P: 0.039 atm, A: 1.24e+52, b: -12.02, Ea: 1.7839e+04} - {P: 0.039 atm, A: 9.33e+36, b: -8.19, Ea: 7462.0} - {P: 1.0 atm, A: 4.67e+51, b: -11.45, Ea: 2.134e+04} - {P: 1.0 atm, A: 3.32e+30, b: -5.78, Ea: 6913.0} - {P: 10.0 atm, A: 3.75e+48, b: -10.27, Ea: 2.2511e+04} - {P: 10.0 atm, A: 2.29e+26, b: -4.32, Ea: 6163.0} - {P: 100.0 atm, A: 4.23e+43, b: -8.61, Ea: 2.2522e+04} - {P: 100.0 atm, A: 4.38e+21, b: -2.71, Ea: 5187.0} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H4-A + H <=> C3H5-S # Reaction 1104 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.1e+30, b: -6.52, Ea: 1.52e+04} - {P: 1.0 atm, A: 5.4e+29, b: -6.09, Ea: 1.63e+04} - {P: 10.0 atm, A: 2.6e+31, b: -6.23, Ea: 1.87e+04} - {P: 100.0 atm, A: 3.2e+31, b: -5.88, Ea: 2.15e+04} note: '\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING' - equation: C3H4-A + H <=> C3H5-T # Reaction 1105 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.44e+102, b: -27.51, Ea: 5.1768e+04} - {P: 0.001 atm, A: 1.1e+54, b: -14.29, Ea: 1.0809e+04} - {P: 0.039 atm, A: 1.55e+53, b: -13.1, Ea: 1.4472e+04} - {P: 0.039 atm, A: 9.88e+44, b: -11.21, Ea: 8212.0} - {P: 1.0 atm, A: 1.9e+53, b: -12.59, Ea: 1.6726e+04} - {P: 1.0 atm, A: 2.82e+40, b: -9.42, Ea: 7850.0} - {P: 10.0 atm, A: 7.96e+51, b: -11.82, Ea: 1.8286e+04} - {P: 10.0 atm, A: 2.6e+35, b: -7.57, Ea: 7147.0} - {P: 100.0 atm, A: 4.22e+52, b: -11.64, Ea: 2.2262e+04} - {P: 100.0 atm, A: 9.88e+29, b: -5.53, Ea: 6581.0} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H4-A + H <=> CH3 + C2H2 # Reaction 1106 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.23e+08, b: 1.53, Ea: 4737.0} - {P: 0.039 atm, A: 2.72e+09, b: 1.2, Ea: 6834.0} - {P: 1.0 atm, A: 1.26e+20, b: -1.83, Ea: 1.5003e+04} - {P: 1.0 atm, A: 1.23e+04, b: 2.68, Ea: 6335.0} - {P: 10.0 atm, A: 1.68e+16, b: -0.6, Ea: 1.4754e+04} - {P: 10.0 atm, A: 3.31e+08, b: 1.14, Ea: 8886.0} - {P: 100.0 atm, A: 1.37e+17, b: -0.79, Ea: 1.7603e+04} - {P: 100.0 atm, A: 1.28e+06, b: 1.71, Ea: 9774.0} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H4-P + H <=> C3H5-T # Reaction 1107 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.85e+51, b: -13.04, Ea: 1.2325e+04} - {P: 0.001 atm, A: 1.97e+46, b: -11.91, Ea: 7456.0} - {P: 0.039 atm, A: 3.17e+52, b: -12.69, Ea: 1.4226e+04} - {P: 0.039 atm, A: 2.59e+45, b: -11.23, Ea: 8046.0} - {P: 1.0 atm, A: 2.87e+53, b: -12.51, Ea: 1.6853e+04} - {P: 1.0 atm, A: 6.93e+39, b: -9.11, Ea: 7458.0} - {P: 10.0 atm, A: 9.51e+51, b: -11.74, Ea: 1.8331e+04} - {P: 10.0 atm, A: 6.8e+34, b: -7.29, Ea: 6722.0} - {P: 100.0 atm, A: 4.51e+52, b: -11.58, Ea: 2.2207e+04} - {P: 100.0 atm, A: 5.65e+29, b: -5.39, Ea: 6150.0} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H4-P + H <=> C3H5-S # Reaction 1108 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.23e+32, b: -8.40758, Ea: 6760.0} - {P: 0.039 atm, A: 3.38e+49, b: -12.75, Ea: 1.4072e+04} - {P: 0.039 atm, A: 2.98e+43, b: -11.43, Ea: 8736.0} - {P: 1.0 atm, A: 1.37e+51, b: -12.55, Ea: 1.5428e+04} - {P: 1.0 atm, A: 5.75e+39, b: -9.51, Ea: 8772.0} - {P: 10.0 atm, A: 3.88e+50, b: -11.9, Ea: 1.6915e+04} - {P: 10.0 atm, A: 4.33e+40, b: -9.6, Ea: 9401.0} - {P: 100.0 atm, A: 2.17e+49, b: -11.1, Ea: 1.8746e+04} - {P: 100.0 atm, A: 3.44e+34, b: -7.36, Ea: 8558.0} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H4-P + H <=> CH3 + C2H2 # Reaction 1109 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.44e+10, b: 1.04, Ea: 3980.0} - {P: 0.039 atm, A: 3.9e+10, b: 0.989, Ea: 4110.0} - {P: 1.0 atm, A: 3.46e+12, b: 0.442, Ea: 5460.0} - {P: 10.0 atm, A: 1.72e+14, b: -0.01, Ea: 7130.0} - {P: 100.0 atm, A: 1.9e+15, b: -0.29, Ea: 8310.0} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 ! ! !\Comment: WARNING' - equation: C3H4-P + H <=> C3H5-A # Reaction 1110 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.1e+60, b: -14.56, Ea: 2.81e+04} - {P: 1.0 atm, A: 4.91e+60, b: -14.37, Ea: 3.1644e+04} - {P: 2.0 atm, A: 3.04e+60, b: -14.19, Ea: 3.2642e+04} - {P: 5.0 atm, A: 9.02e+59, b: -13.89, Ea: 3.3953e+04} - {P: 10.0 atm, A: 2.2e+59, b: -13.61, Ea: 3.49e+04} - {P: 100.0 atm, A: 1.6e+55, b: -12.07, Ea: 3.75e+04} note: '\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING' - equation: C3H5-A <=> C3H5-T # Reaction 1111 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.9e+59, b: -15.42, Ea: 7.54e+04} - {P: 1.0 atm, A: 7.06e+56, b: -14.08, Ea: 7.5868e+04} - {P: 2.0 atm, A: 4.8e+55, b: -13.59, Ea: 7.5949e+04} - {P: 5.0 atm, A: 4.86e+53, b: -12.81, Ea: 7.5883e+04} - {P: 10.0 atm, A: 6.4e+51, b: -12.12, Ea: 7.57e+04} - {P: 100.0 atm, A: 2.8e+43, b: -9.27, Ea: 7.4e+04} note: '\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING' - equation: C3H5-A <=> C3H5-S # Reaction 1112 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.3e+55, b: -14.53, Ea: 7.38e+04} - {P: 1.0 atm, A: 5.0e+51, b: -13.02, Ea: 7.33e+04} - {P: 10.0 atm, A: 9.7e+48, b: -11.73, Ea: 7.37e+04} - {P: 100.0 atm, A: 4.86e+44, b: -9.84, Ea: 7.34e+04} note: '\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING' - equation: C2H2 + CH3 <=> C3H5-T # Reaction 1113 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.8e+20, b: -4.16, Ea: 1.8e+04} - {P: 1.0 atm, A: 4.99e+22, b: -4.39, Ea: 1.885e+04} - {P: 2.0 atm, A: 6.0e+23, b: -4.6, Ea: 1.9571e+04} - {P: 5.0 atm, A: 7.31e+25, b: -5.06, Ea: 2.115e+04} - {P: 10.0 atm, A: 9.3e+27, b: -5.55, Ea: 2.29e+04} - {P: 100.0 atm, A: 3.8e+36, b: -7.58, Ea: 3.13e+04} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H5-T <=> C3H5-S # Reaction 1114 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.6e+44, b: -12.16, Ea: 5.22e+04} - {P: 1.0 atm, A: 1.5e+48, b: -12.71, Ea: 5.39e+04} - {P: 10.0 atm, A: 5.1e+52, b: -13.37, Ea: 5.72e+04} - {P: 100.0 atm, A: 5.8e+51, b: -12.43, Ea: 5.92e+04} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C2H2 + CH3 <=> C3H5-A # Reaction 1115 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 8.2e+53, b: -13.32, Ea: 3.32e+04} - {P: 1.0 atm, A: 2.68e+53, b: -12.82, Ea: 3.573e+04} - {P: 2.0 atm, A: 3.64e+52, b: -12.46, Ea: 3.6127e+04} - {P: 5.0 atm, A: 1.04e+51, b: -11.89, Ea: 3.6476e+04} - {P: 10.0 atm, A: 4.4e+49, b: -11.4, Ea: 3.67e+04} - {P: 100.0 atm, A: 3.8e+44, b: -9.63, Ea: 3.76e+04} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: CH3 + C2H2 <=> C3H5-S # Reaction 1116 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.78e+42, b: -10.4, Ea: 1.3647e+04} - {P: 0.039 atm, A: 4.32e+37, b: -8.79, Ea: 1.3594e+04} - {P: 1.0 atm, A: 1.19e+44, b: -10.19, Ea: 1.8728e+04} - {P: 1.0 atm, A: 8.49e+35, b: -8.43, Ea: 1.2356e+04} - {P: 10.0 atm, A: 6.02e+43, b: -9.74, Ea: 2.0561e+04} - {P: 10.0 atm, A: 3.04e+32, b: -7.01, Ea: 1.2357e+04} - {P: 100.0 atm, A: 1.42e+42, b: -8.91, Ea: 2.2235e+04} - {P: 100.0 atm, A: 1.69e+27, b: -5.07, Ea: 1.169e+04} note: '\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: C3H4-P + O <=> C3H3 + OH # Reaction 1117 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.9e+11, b: 0.205, Ea: 3140.0} - {P: 1.0 atm, A: 7.58e+11, b: 0.048, Ea: 3550.0} - {P: 10.0 atm, A: 2.4e+12, b: -0.066, Ea: 5020.0} - {P: 30.0 atm, A: 1.44e+15, b: -0.82, Ea: 7670.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R_ADDITIONO ___________________________________________________________________________________________________________ \Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING - equation: C3H4-P + O <=> C2H3 + HCO # Reaction 1118 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.2e+12, b: 0.09, Ea: 1770.0} - {P: 1.0 atm, A: 2.4e+12, b: -0.012, Ea: 1950.0} - {P: 10.0 atm, A: 1.2e+12, b: 0.129, Ea: 2830.0} - {P: 30.0 atm, A: 2.4e+13, b: -0.219, Ea: 4260.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> C2H4 + CO # Reaction 1119 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.09e+14, b: -0.543, Ea: 2170.0} - {P: 1.0 atm, A: 2.95e+14, b: -0.587, Ea: 2220.0} - {P: 10.0 atm, A: 9.54e+13, b: -0.427, Ea: 2370.0} - {P: 30.0 atm, A: 1.51e+12, b: 0.135, Ea: 2500.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O => C2H2 + CO + H2 # Reaction 1120 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 8.11e+22, b: -3.54, Ea: 5000.0} - {P: 1.0 atm, A: 8.45e+22, b: -3.54, Ea: 5020.0} - {P: 10.0 atm, A: 5.37e+21, b: -3.13, Ea: 5720.0} - {P: 30.0 atm, A: 4.78e+19, b: -2.51, Ea: 5950.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> CH3 + HCCO # Reaction 1121 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.2e+10, b: 0.887, Ea: 2230.0} - {P: 1.0 atm, A: 1.2e+10, b: 0.901, Ea: 2170.0} - {P: 10.0 atm, A: 9.54e+09, b: 0.936, Ea: 2150.0} - {P: 30.0 atm, A: 6.02e+08, b: 1.26, Ea: 1630.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> C2H3CHO # Reaction 1122 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 4.78e+44, b: -11.1, Ea: 1.18e+04} - {P: 10.0 atm, A: 8.91e+32, b: -6.69, Ea: 7510.0} - {P: 30.0 atm, A: 3.16e+31, b: -6.0, Ea: 7710.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> CH3CHCO # Reaction 1123 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 5.01e+29, b: -6.21, Ea: 6320.0} - {P: 10.0 atm, A: 4.78e+35, b: -7.52, Ea: 8280.0} - {P: 30.0 atm, A: 1.17e+29, b: -5.29, Ea: 6900.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> CH3CCO + H # Reaction 1124 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.8e+10, b: 0.712, Ea: 2890.0} - {P: 1.0 atm, A: 1.9e+10, b: 0.803, Ea: 2850.0} - {P: 10.0 atm, A: 3.02e+10, b: 0.773, Ea: 3330.0} - {P: 30.0 atm, A: 6.02e+09, b: 0.996, Ea: 3570.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> C3H3O + H # Reaction 1125 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.58e+06, b: 1.71, Ea: 2950.0} - {P: 1.0 atm, A: 1.9e+06, b: 1.89, Ea: 2740.0} - {P: 10.0 atm, A: 6.02e+06, b: 1.75, Ea: 3490.0} - {P: 30.0 atm, A: 3.8e+08, b: 1.26, Ea: 5220.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-P + O <=> C2H3CO + H # Reaction 1126 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.51e+08, b: 1.3, Ea: 4020.0} - {P: 1.0 atm, A: 1.51e+05, b: 2.16, Ea: 2340.0} - {P: 10.0 atm, A: 1.2e+06, b: 1.92, Ea: 3310.0} - {P: 30.0 atm, A: 3.02e+06, b: 1.81, Ea: 4310.0} note: '\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING' - equation: C3H4-A + O <=> C3H3 + OH # Reaction 1127 rate-constant: {A: 5.24e+11, b: 0.7, Ea: 5880.0} note: '\Author: SP !\Ref: LLNL !\Comment: OLD RATE IN ARAMCO2.0 IS MIGHT HIGHER THAN C4H8-1+C3H5-A' - equation: C3H4-A + O <=> C2H4 + CO # Reaction 1128 rate-constant: {A: 6.24e+06, b: 2.05, Ea: 180.0} note: '\Author: SP !\Ref: LLNL !\Comment: BASED ON INFROMATION FROM VANUZZO ET AL., AND NGUYEN( J. PHYS. CHEM. A, VOL. 110, NO. 44, 2006)' - equation: C3H4-A + O <=> C3H4O1-2 # Reaction 1129 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.6792738e+05, b: 0.54898018, Ea: -7052.6631} - {P: 1.0 atm, A: 4.51272e+27, b: -5.6762934, Ea: 1487.4851} - {P: 10.0 atm, A: 2.31657e+51, b: -12.235144, Ea: 1.4682028e+04} - {P: 30.0 atm, A: 2.02009e+48, b: -11.172639, Ea: 1.4083267e+04} - {P: 100.0 atm, A: 2.97752e+43, b: -9.6417131, Ea: 1.2220968e+04} note: '\Author: YS TEST NEW CHANNLES BY ANALOGY TO PROPENE !\Ref: CAVALLOTTI ET. AL., J. PHYS. CHEM. LETT. 2014, 5, 4213-4218, LEONORI ET AL. J. PHYS. CHEM. C 2015, 119, 14632-14652 !\Comment: WARNING' - equation: C3H4-A + O <=> CH3CCO + H # Reaction 1130 rate-constant: {A: 2.958e+09, b: 1.28, Ea: 2472.0} note: '\Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: C2H2+O<=>HCCO+H' - equation: C2H3 + CO (+M) <=> CH3CCO (+M) # Reaction 1131 type: falloff low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1936.0} high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: SP !\Ref: GRI3.0 !\Comment: WARNING' - equation: CH3CCO + O2 => CH2CO2 + CO + H # Reaction 1132 rate-constant: {A: 4.78e+12, b: -0.142, Ea: 1150.0} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>CO2+CO+H' - equation: CH3CCO + O2 => CH3CO + CO + O # Reaction 1133 rate-constant: {A: 218.0, b: 2.692, Ea: 3541.0} note: '\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>HCO+CO+O' - equation: CH3CCO + OH <=> CO + CH3COH # Reaction 1134 rate-constant: {A: 1.5e+14, b: -0.0575, Ea: 260.77} note: '\Author: UB !\Ref: REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897 !\Comment: HCCO+OH<=>CO+HCOH' - equation: C3H4-P + HCO <=> C3H5-A + CO # Reaction 1135 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: C2H2+HCO<=>C2H3+CO' - equation: C3H4-A + HCO <=> C3H5-A + CO # Reaction 1136 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: C2H2+HCO<=>C2H3+CO' - equation: CH3COH + O2 => CO2 + CH3 + OH # Reaction 1137 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: CH3COH + O2 <=> CO2 + CH3OH # Reaction 1138 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: CH3COH + O => CO2 + H + CH3 # Reaction 1139 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: CH3COH + O => CO + OH + CH3 # Reaction 1140 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: CH3COH + H <=> CH2O + CH3 # Reaction 1141 rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: CH3COH + OH <=> CH3CO + H2O # Reaction 1142 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING' - equation: C3H4-A + OH <=> CH2CCH2OH # Reaction 1143 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 3.13e+64, b: -17.33, Ea: 1.522e+04} - {P: 0.0009869 atm, A: 8.44e+37, b: -9.1, Ea: 4180.0} - {P: 0.009869 atm, A: 9.71e+54, b: -13.91, Ea: 1.315e+04} - {P: 0.009869 atm, A: 1.75e+35, b: -7.98, Ea: 4068.0} - {P: 0.09869 atm, A: 4.59e+47, b: -11.22, Ea: 1.207e+04} - {P: 0.09869 atm, A: 1.61e+35, b: -7.87, Ea: 4353.0} - {P: 0.1313 atm, A: 2.47e+47, b: -11.09, Ea: 1.223e+04} - {P: 0.1313 atm, A: 4.59e+34, b: -7.66, Ea: 4288.0} - {P: 0.9869 atm, A: 2.59e+44, b: -9.87, Ea: 1.297e+04} - {P: 0.9869 atm, A: 4.77e+29, b: -5.88, Ea: 3477.0} - {P: 9.869 atm, A: 3.26e+39, b: -8.08, Ea: 1.336e+04} - {P: 9.869 atm, A: 5.0e+22, b: -3.47, Ea: 2109.0} - {P: 98.69 atm, A: 5.73e+32, b: -5.83, Ea: 1.274e+04} - {P: 98.69 atm, A: 3.6e+16, b: -1.38, Ea: 780.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING - equation: C3H4-A + OH <=> SC3H4OH # Reaction 1144 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 2.76e+47, b: -11.31, Ea: 1.178e+04} - {P: 0.000987 atm, A: 4.19e+39, b: -9.6, Ea: 4965.0} - {P: 0.00987 atm, A: 1.0, b: 3.558, Ea: -5421.134} - {P: 0.0987 atm, A: 2.27e+23, b: -3.42, Ea: 4182.0} - {P: 0.0987 atm, A: 6.3e-18, b: -16.98, Ea: -1.01e+05} - {P: 0.131 atm, A: 1.0, b: 3.813, Ea: -3944.392} - {P: 0.987 atm, A: 8.67e+22, b: -3.1, Ea: 5518.0} - {P: 0.987 atm, A: 5.79e-28, b: 10.4, Ea: -2.229e+04} - {P: 9.87 atm, A: 1.14e+27, b: -4.05, Ea: 1.121e+04} - {P: 9.87 atm, A: 9.63e+19, b: -2.61, Ea: 1696.0} - {P: 98.7 atm, A: 9.35e+28, b: -4.42, Ea: 1.6e+04} - {P: 98.7 atm, A: 2.8e+10, b: 0.53, Ea: -868.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-A + OH <=> CH2CO + CH3 # Reaction 1145 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 3.03e+22, b: -3.01, Ea: 6341.0} - {P: 0.0009869 atm, A: 8.33e+08, b: 1.01, Ea: 26.8} - {P: 0.009869 atm, A: 3.46e+26, b: -4.03, Ea: 1.086e+04} - {P: 0.009869 atm, A: 4.23e+07, b: 1.4, Ea: 765.1} - {P: 0.09869 atm, A: 4.27e+25, b: -3.56, Ea: 1.398e+04} - {P: 0.09869 atm, A: 7.9e+05, b: 1.78, Ea: 1082.0} - {P: 0.1313 atm, A: 2.06e+25, b: -3.45, Ea: 1.432e+04} - {P: 0.1313 atm, A: 3.45e+06, b: 1.55, Ea: 1330.0} - {P: 0.9869 atm, A: 4.07e+25, b: -3.41, Ea: 1.837e+04} - {P: 0.9869 atm, A: 1.51e+04, b: 2.2, Ea: 1759.0} - {P: 9.869 atm, A: 4.47e+20, b: -1.9, Ea: 2.004e+04} - {P: 9.869 atm, A: 1.29e-03, b: 4.35, Ea: 1625.0} - {P: 98.69 atm, A: 7.91e+12, b: 0.32, Ea: 1.998e+04} - {P: 98.69 atm, A: 3.1e-12, b: 6.76, Ea: 656.4} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: CH3C(OH)CH <=> CH3COCH2 # Reaction 1146 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 34.7, b: 0.0, Ea: 7218.0} - {P: 0.0009869 atm, A: 0.0, b: 0.0, Ea: 0.0} - {P: 0.009869 atm, A: 7.41e-39, b: 10.61, Ea: -2.48e+04} - {P: 0.009869 atm, A: 0.0, b: 0.0, Ea: 0.0} - {P: 0.09869 atm, A: 1.53e+114, b: -32.93, Ea: 6.085e+04} - {P: 0.09869 atm, A: 0.0, b: 0.0, Ea: 0.0} - {P: 0.1313 atm, A: 7.46e-127, b: 40.81, Ea: -3.272e+04} - {P: 0.1313 atm, A: 9.9e-161, b: 21.1, Ea: -1.549e+05} - {P: 0.9869 atm, A: 4.59e+67, b: -17.76, Ea: 4.773e+04} - {P: 0.9869 atm, A: 1.7e+37, b: -16.07, Ea: -964.0} - {P: 9.869 atm, A: 1.54e-102, b: 26.07, Ea: -5.504e+04} - {P: 9.869 atm, A: 1.06e+47, b: -10.91, Ea: 4.208e+04} - {P: 98.69 atm, A: 4.07e+51, b: -11.66, Ea: 5.002e+04} - {P: 98.69 atm, A: 4.93e+26, b: -4.92, Ea: 3.225e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: CH3C(OH)CH <=> CH2CO + CH3 # Reaction 1147 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.73e+15, b: -2.117, Ea: 2.5217668e+04} - {P: 0.00987 atm, A: 3.1e+24, b: -4.45, Ea: 3.046e+04} - {P: 0.00987 atm, A: 4.55, b: -10.09, Ea: -2.212e+04} - {P: 0.0987 atm, A: 2.19e+20, b: -2.899, Ea: 3.0492e+04} - {P: 0.131 atm, A: 3.86e+19, b: -2.78, Ea: 2.982e+04} - {P: 0.131 atm, A: 3.86e+19, b: -2.78, Ea: 2.982e+04} - {P: 0.987 atm, A: 3.88e+45, b: -10.25, Ea: 4.334e+04} - {P: 0.987 atm, A: 3.67e+21, b: -3.65, Ea: 2.987e+04} - {P: 9.87 atm, A: 1.17e+41, b: -8.56, Ea: 4.471e+04} - {P: 9.87 atm, A: 5.81e+15, b: -1.66, Ea: 2.994e+04} - {P: 98.7 atm, A: 6.8e+31, b: -5.55, Ea: 4.462e+04} - {P: 98.7 atm, A: 2.31e+05, b: 1.67, Ea: 2.836e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: SC3H4OH <=> CH2CO + CH3 # Reaction 1148 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.59e+45, b: -10.31, Ea: 5.804e+04} - {P: 0.0009869 atm, A: 4.37e+15, b: -2.01, Ea: 4.16e+04} - {P: 0.009869 atm, A: 4.18e+40, b: -8.69, Ea: 5.805e+04} - {P: 0.009869 atm, A: 4.22e+16, b: -2.03, Ea: 4.367e+04} - {P: 0.09869 atm, A: 8.86e+32, b: -6.22, Ea: 5.604e+04} - {P: 0.09869 atm, A: 1.02e+17, b: -1.97, Ea: 4.542e+04} - {P: 0.1313 atm, A: 3.91e+31, b: -5.8, Ea: 5.555e+04} - {P: 0.1313 atm, A: 4.2e+16, b: -1.84, Ea: 4.546e+04} - {P: 0.9869 atm, A: 2.66e+31, b: -5.6, Ea: 5.732e+04} - {P: 0.9869 atm, A: 2.97e+15, b: -1.48, Ea: 4.625e+04} - {P: 9.869 atm, A: 4.36e+31, b: -5.46, Ea: 6.087e+04} - {P: 9.869 atm, A: 2.66e+10, b: 0.09, Ea: 4.602e+04} - {P: 98.69 atm, A: 1.05e+30, b: -4.78, Ea: 6.481e+04} - {P: 98.69 atm, A: 1.65e+04, b: 2.01, Ea: 4.543e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-P + OH <=> PC3H4OH-2 # Reaction 1149 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 4.45e+58, b: -15.46, Ea: 1.4e+04} - {P: 0.0009869 atm, A: 5.0e+38, b: -9.39, Ea: 4926.0} - {P: 0.009869 atm, A: 1.19e+51, b: -12.69, Ea: 1.208e+04} - {P: 0.009869 atm, A: 3.16e+40, b: -9.81, Ea: 5704.0} - {P: 0.09869 atm, A: 1.31e+50, b: -12.02, Ea: 1.326e+04} - {P: 0.09869 atm, A: 9.98e+37, b: -8.76, Ea: 5709.0} - {P: 0.1313 atm, A: 9.0e+49, b: -11.92, Ea: 1.342e+04} - {P: 0.1313 atm, A: 3.58e+37, b: -8.59, Ea: 5671.0} - {P: 0.9869 atm, A: 5.36e+47, b: -10.93, Ea: 1.428e+04} - {P: 0.9869 atm, A: 3.15e+33, b: -7.11, Ea: 5101.0} - {P: 9.869 atm, A: 9.76e+43, b: -9.47, Ea: 1.507e+04} - {P: 9.869 atm, A: 1.03e+27, b: -4.84, Ea: 3902.0} - {P: 98.69 atm, A: 3.05e+38, b: -7.55, Ea: 1.516e+04} - {P: 98.69 atm, A: 5.51e+20, b: -2.69, Ea: 2617.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-P + OH <=> CH3C(OH)CH # Reaction 1150 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 2.72e+56, b: -14.84, Ea: 1.395e+04} - {P: 0.0009869 atm, A: 1.45e+37, b: -9.01, Ea: 5016.0} - {P: 0.009869 atm, A: 3.08e+50, b: -12.55, Ea: 1.286e+04} - {P: 0.009869 atm, A: 7.76e+38, b: -9.39, Ea: 5859.0} - {P: 0.09869 atm, A: 9.42e+48, b: -11.7, Ea: 1.399e+04} - {P: 0.09869 atm, A: 4.15e+35, b: -8.1, Ea: 5646.0} - {P: 0.1313 atm, A: 4.82e+48, b: -11.56, Ea: 1.412e+04} - {P: 0.1313 atm, A: 1.06e+35, b: -7.88, Ea: 5565.0} - {P: 0.9869 atm, A: 5.38e+45, b: -10.36, Ea: 1.481e+04} - {P: 0.9869 atm, A: 3.81e+29, b: -5.96, Ea: 4629.0} - {P: 9.869 atm, A: 5.69e+39, b: -8.25, Ea: 1.451e+04} - {P: 9.869 atm, A: 6.09e+24, b: -4.28, Ea: 3734.0} - {P: 98.69 atm, A: 3.78e+34, b: -6.46, Ea: 1.475e+04} - {P: 98.69 atm, A: 9.42e+16, b: -1.62, Ea: 2073.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H4-P + OH <=> CH2CO + CH3 # Reaction 1151 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 2.66e+19, b: -2.65, Ea: 3168.0} - {P: 0.0009869 atm, A: 5.97e+05, b: 1.79, Ea: 30.3} - {P: 0.009869 atm, A: 2.65e+23, b: -3.76, Ea: 6001.0} - {P: 0.009869 atm, A: 1.77e+06, b: 1.67, Ea: 651.6} - {P: 0.09869 atm, A: 1.07e+26, b: -4.36, Ea: 9186.0} - {P: 0.09869 atm, A: 8.17e+06, b: 1.51, Ea: 1900.0} - {P: 0.1313 atm, A: 1.25e+26, b: -4.35, Ea: 9552.0} - {P: 0.1313 atm, A: 8.4e+06, b: 1.5, Ea: 2055.0} - {P: 0.9869 atm, A: 4.07e+26, b: -4.29, Ea: 1.256e+04} - {P: 0.9869 atm, A: 4.68e+06, b: 1.6, Ea: 3216.0} - {P: 9.869 atm, A: 1.62e+25, b: -3.63, Ea: 1.6e+04} - {P: 9.869 atm, A: 2.58e+04, b: 2.24, Ea: 4381.0} - {P: 98.69 atm, A: 1.6e+23, b: -2.8, Ea: 2.082e+04} - {P: 98.69 atm, A: 247.0, b: 2.59, Ea: 5447.0} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: PC3H4OH-1 <=> PC3H4OH-2 # Reaction 1152 rate-constant: {A: 2.65e+36, b: -8.86, Ea: 5.1019e+04} note: |- =========================================================================================================== \SUBSPECIES: PC3H4OH-1PC3H4OH-2PC3H4OH-3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: PC3H4OH-1 <=> CH3CHCO + H # Reaction 1153 rate-constant: {A: 5.69e+52, b: -13.38, Ea: 4.5049e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: PC3H4OH-1 + O2 <=> CH3CHCO + HO2 # Reaction 1154 rate-constant: {A: 5.26e+17, b: -1.638, Ea: 869.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: CH2CHCHOH + O2 <=> C2H3CHO + HO2 # Reaction 1155 rate-constant: {A: 5.26e+17, b: -1.638, Ea: 869.0} note: '\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING' - equation: C3H3 <=> C3H2C + H # Reaction 1156 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.4e+42, b: -9.05, Ea: 9.628e+04} - {P: 0.003 atm, A: 3.82e+41, b: -8.61, Ea: 9.648e+04} - {P: 0.01 atm, A: 9.71e+39, b: -8.03, Ea: 9.646e+04} - {P: 0.03 atm, A: 1.33e+38, b: -7.39, Ea: 9.615e+04} - {P: 0.1 atm, A: 4.77e+35, b: -6.59, Ea: 9.549e+04} - {P: 0.3 atm, A: 1.37e+33, b: -5.79, Ea: 9.46e+04} - {P: 1.0 atm, A: 1.33e+30, b: -4.87, Ea: 9.341e+04} - {P: 3.0 atm, A: 2.07e+27, b: -4.01, Ea: 9.221e+04} - {P: 10.0 atm, A: 2.49e+24, b: -3.13, Ea: 9.095e+04} - {P: 30.0 atm, A: 2.15e+22, b: -2.49, Ea: 9.029e+04} - {P: 100.0 atm, A: 4.7e+20, b: -1.96, Ea: 9.032e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: PC3H4OH-1PC3H4OH-2PC3H4OH-3 =========================================================================================================== =========================================================================================================== \SUBSPECIES: C3H3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791 !\Comment: WARNING !SP_ - equation: C3H3 <=> C3H2 + H # Reaction 1157 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.1e+37, b: -7.68, Ea: 1.054e+05} - {P: 0.003 atm, A: 3.94e+39, b: -8.14, Ea: 1.057e+05} - {P: 0.01 atm, A: 5.43e+41, b: -8.53, Ea: 1.066e+05} - {P: 0.03 atm, A: 6.97e+42, b: -8.65, Ea: 1.076e+05} - {P: 0.1 atm, A: 1.19e+43, b: -8.52, Ea: 1.084e+05} - {P: 0.3 atm, A: 2.69e+42, b: -8.18, Ea: 1.089e+05} - {P: 1.0 atm, A: 6.46e+40, b: -7.55, Ea: 1.089e+05} - {P: 3.0 atm, A: 3.49e+38, b: -6.78, Ea: 1.085e+05} - {P: 10.0 atm, A: 1.7e+35, b: -5.71, Ea: 1.076e+05} - {P: 30.0 atm, A: 4.43e+31, b: -4.59, Ea: 1.062e+05} - {P: 100.0 atm, A: 3.38e+27, b: -3.33, Ea: 1.045e+05} note: '\Author: SP !\Ref: KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791 !\Comment: WARNING !SP_' - equation: C3H3 + O <=> CH2O + C2H # Reaction 1158 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C3H3 + O <=> C2HCHO + H # Reaction 1159 rate-constant: {A: 1.4e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: KUKKADAPU1@LLNL.GOV, BASED ON RECOMMENDATION FROM SLAGLE ET AL., PROCI 23(1991), 115-121 !\Comment: WARNING' - equation: C3H3 + HCO <=> C3H4-A + CO # Reaction 1160 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C3H3 + HCO <=> C3H4-P + CO # Reaction 1161 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C2H5 + C2H <=> C3H3 + CH3 # Reaction 1162 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W.; HAMPSON, R.F., J. PHYS. CHEM. REF. DATA 15, 1087(1986) !\Comment: WARNING' - equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 1163 rate-constant: {A: 1.7e+05, b: 1.7, Ea: 1500.0} note: '\Author: SP !\Ref: DAVID K. HAHN,FARADAY DISCUSS., 2002, 119, 79-100 !\Comment: WARNING' - equation: C3H3 + CH <=> C4H3-N + H # Reaction 1164 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: JAM !\Comment: WARNING' - equation: C3H3 + HO2 <=> C3H3O + OH # Reaction 1165 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING - equation: C3H3 + HO2 <=> C3H3O2H # Reaction 1166 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 4.73e+25, b: -4.13, Ea: 2923.8} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING' - equation: C3H3 + HO2 <=> C2HCHO + H2O # Reaction 1167 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING' - equation: C3H3O2H <=> C2HCHO + H2O # Reaction 1168 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING' - equation: C3H3O => C2HCHO + H # Reaction 1169 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.0e+15, b: -2.31, Ea: 1.46679e+04} - {P: 0.01 atm, A: 1.5e+22, b: -3.96, Ea: 1.8283e+04} - {P: 0.1 atm, A: 1.95e+23, b: -3.99, Ea: 1.91433e+04} - {P: 1.0 atm, A: 1.15e+25, b: -4.24, Ea: 2.03112e+04} - {P: 10.0 atm, A: 1.76e+28, b: -4.89, Ea: 2.27652e+04} - {P: 100.0 atm, A: 1.41e+27, b: -4.28, Ea: 2.37706e+04} - {P: 1000.0 atm, A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: SP !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325 3346 \COMMENT !\Comment: WARNING' - equation: C2HCHO <=> C2H2 + CO # Reaction 1170 rate-constant: {A: 2.51e+14, b: 0.0, Ea: 6.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H + HCO <=> C2HCHO # Reaction 1171 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2HCHO + OH => H2O + CO + C2H # Reaction 1172 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: SP !\Ref: LLNL !\Comment: WARNING' - equation: C2HCHO + O => OH + CO + C2H # Reaction 1173 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: SP !\Ref: LLNL !\Comment: WARNING' - equation: C2HCHO + HO2 => H2O2 + CO + C2H # Reaction 1174 rate-constant: {A: 9400.0, b: 2.7, Ea: 1.152e+04} note: '\Author: SP !\Ref: LLNL !\Comment: WARNING' - equation: C2HCHO + O2 => HO2 + CO + C2H # Reaction 1175 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: '\Author: SP !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: C3H3 + H <=> C3H2 + H2 # Reaction 1176 rate-constant: {A: 2.14e+05, b: 2.52, Ea: 7453.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+H<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692. !\Comment: WARNING - equation: C3H3 + H <=> C3H2(S) + H2 # Reaction 1177 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 2.951e+09, b: 1.28, Ea: 1.3474e+04} - {P: 1.0 atm, A: 1.097e+10, b: 1.13, Ea: 1.3929e+04} - {P: 10.0 atm, A: 3.311e+13, b: 0.195, Ea: 1.7579e+04} note: '\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING' - equation: C3H3 + H <=> H2CCC(S) + H2 # Reaction 1178 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 2.692e+09, b: 1.05, Ea: 5371.0} - {P: 1.0 atm, A: 2.884e+13, b: -0.03, Ea: 9448.0} - {P: 10.0 atm, A: 1.0e+18, b: -1.23, Ea: 1.5111e+04} note: '\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING' - equation: C3H3 + H <=> C3H2C + H2 # Reaction 1179 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 1.072e+07, b: 1.37, Ea: 1.5557e+04} - {P: 1.0 atm, A: 1.349e+07, b: 1.34, Ea: 1.556e+04} - {P: 10.0 atm, A: 7.244e+09, b: 0.606, Ea: 1.8356e+04} note: '\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING' - equation: C3H2C + O2 <=> C2H2 + CO2 # Reaction 1180 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING' - equation: C3H3 + OH <=> C2H3 + HCO # Reaction 1181 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.07088e+19, b: -1.65, Ea: 4470.0} - {P: 1.0 atm, A: 1.09582e+19, b: -1.65, Ea: 4628.0} - {P: 10.0 atm, A: 4.56815e+25, b: -3.41, Ea: 1.209e+04} - {P: 30.0 atm, A: 2.29e+36, b: -6.25, Ea: 2.41e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING - equation: C3H3 + OH => H2 + C2H2 + CO # Reaction 1182 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 9.77e+17, b: -1.6, Ea: 1850.0} - {P: 1.0 atm, A: 1.51e+20, b: -2.2, Ea: 3992.0} - {P: 10.0 atm, A: 1.78e+29, b: -4.61, Ea: 1.3931e+04} - {P: 30.0 atm, A: 5.49e+18, b: -1.8, Ea: 2757.0} note: '\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING' - equation: C3H3 + OH <=> C2H4 + CO # Reaction 1183 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.25817e+23, b: -3.46, Ea: 395.0} - {P: 1.0 atm, A: 3.30934e+29, b: -5.24, Ea: 5051.0} - {P: 10.0 atm, A: 3.79963e+13, b: -1.01, Ea: -1.416e+04} - {P: 30.0 atm, A: 1.77722e+35, b: -6.86, Ea: 6225.0} note: '\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING' - equation: C3H3 + C3H3 <=> C6H6 # Reaction 1184 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 6.5e+68, b: -16.7, Ea: 2.79e+04} - {P: 0.0395 atm, A: 3.52e+39, b: -8.82, Ea: 7050.0} - {P: 1.0 atm, A: 1.58e+55, b: -12.6, Ea: 2.23e+04} - {P: 10.0 atm, A: 1.95e+50, b: -11.0, Ea: 2.03e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H3 + C3H3 <=> C6H5 + H # Reaction 1185 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 7.9e+53, b: -11.9, Ea: 2.9e+04} - {P: 0.0395 atm, A: 6.9e+33, b: -6.72, Ea: 1.38e+04} - {P: 1.0 atm, A: 8.5e+47, b: -9.98, Ea: 3.68e+04} - {P: 10.0 atm, A: 1.84e+26, b: -3.88, Ea: 2.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H3 <=> FULVENE # Reaction 1186 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 1.17e+69, b: -17.0, Ea: 2.59e+04} - {P: 0.0395 atm, A: 8.6e+43, b: -10.3, Ea: 7990.0} - {P: 1.0 atm, A: 2.75e+62, b: -14.7, Ea: 2.56e+04} - {P: 1.0 atm, A: 1.5e+35, b: -7.37, Ea: 5960.0} - {P: 10.0 atm, A: 2.81e+60, b: -13.9, Ea: 2.71e+04} - {P: 10.0 atm, A: 3.98e+29, b: -5.5, Ea: 4670.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H5-A => FULVENE + H + H # Reaction 1187 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 1.14e+45, b: -9.66, Ea: 1.97e+04} - {P: 0.0395 atm, A: 2.29e+43, b: -9.12, Ea: 2.05e+04} - {P: 1.0 atm, A: 1.89e+38, b: -7.53, Ea: 2.39e+04} - {P: 10.0 atm, A: 4.44e+23, b: -3.36, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H3 <=> C4H5-2C2H # Reaction 1188 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 4.16e+71, b: -17.6, Ea: 2.93e+04} - {P: 0.0395 atm, A: 4.36e+40, b: -9.17, Ea: 7570.0} - {P: 1.0 atm, A: 3.16e+59, b: -13.8, Ea: 2.5e+04} - {P: 1.0 atm, A: 1.28e+32, b: -6.35, Ea: 5430.0} - {P: 10.0 atm, A: 5.3e+60, b: -14.0, Ea: 2.81e+04} - {P: 10.0 atm, A: 1.6e+28, b: -5.04, Ea: 4520.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-2C2H <=> FULVENE # Reaction 1189 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 5.75e+76, b: -18.7, Ea: 9.55e+04} - {P: 1.0 atm, A: 2.34e+56, b: -12.6, Ea: 8.64e+04} - {P: 10.0 atm, A: 4.9e+26, b: -4.14, Ea: 6.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H5-A <=> CHCCH2CH2CHCH2 # Reaction 1190 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 2.11e+68, b: -16.7, Ea: 2.58e+04} - {P: 0.013 atm, A: 3.95e+32, b: -6.69, Ea: 3850.0} - {P: 0.039 atm, A: 4.66e+65, b: -15.8, Ea: 2.6e+04} - {P: 0.039 atm, A: 3.53e+30, b: -5.98, Ea: 3460.0} - {P: 1.0 atm, A: 3.27e+55, b: -12.4, Ea: 2.49e+04} - {P: 1.0 atm, A: 1.6e+25, b: -4.15, Ea: 2360.0} - {P: 10.0 atm, A: 4.0e+12, b: -0.02, Ea: -1200.0} - {P: 100.0 atm, A: 4.0e+12, b: -0.02, Ea: -1200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H5-A <=> CH2CCHCH2CHCH2 # Reaction 1191 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 1.96e+65, b: -15.9, Ea: 2.27e+04} - {P: 0.013 atm, A: 1.46e+35, b: -7.48, Ea: 4280.0} - {P: 0.039 atm, A: 1.42e+64, b: -15.4, Ea: 2.35e+04} - {P: 0.039 atm, A: 8.55e+32, b: -6.69, Ea: 3880.0} - {P: 1.0 atm, A: 2.3e+27, b: -4.78, Ea: 2760.0} - {P: 1.0 atm, A: 3.63e+56, b: -12.8, Ea: 2.38e+04} - {P: 10.0 atm, A: 4.5e+12, b: -0.01, Ea: -1650.0} - {P: 100.0 atm, A: 4.5e+12, b: -0.01, Ea: -1650.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCCH2CH2CHCH2 <=> CH2CCHCH2CHCH2 # Reaction 1192 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 1.6e+43, b: -9.68, Ea: 4.98e+04} - {P: 0.0395 atm, A: 3.04e+40, b: -8.82, Ea: 4.91e+04} - {P: 1.0 atm, A: 1.25e+32, b: -6.24, Ea: 4.58e+04} - {P: 10.0 atm, A: 4.22e+24, b: -4.02, Ea: 4.21e+04} - {P: 100.0 atm, A: 4.68e+16, b: -1.7, Ea: 3.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CCHCH2CHCH2 => FULVENE + H + H # Reaction 1193 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 3.41e+37, b: -8.05, Ea: 5.1e+04} - {P: 0.0395 atm, A: 3.19e+36, b: -7.68, Ea: 5.13e+04} - {P: 1.0 atm, A: 3.2e+32, b: -6.31, Ea: 5.16e+04} - {P: 10.0 atm, A: 2.2e+06, b: -4.45, Ea: 4.94e+04} - {P: 100.0 atm, A: 5.3e+21, b: -3.01, Ea: 4.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCCH2CH2CHCH2 => FULVENE + H + H # Reaction 1194 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 3.72e+75, b: -19.7, Ea: 8.35e+04} - {P: 0.0395 atm, A: 5.22e+84, b: -21.2, Ea: 9.32e+04} - {P: 1.0 atm, A: 4.34e+83, b: -20.6, Ea: 1.02e+05} - {P: 10.0 atm, A: 9.08e+70, b: -16.9, Ea: 9.99e+04} - {P: 100.0 atm, A: 3.13e+22, b: -3.51, Ea: 6.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-2C2H <=> C6H6 # Reaction 1195 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 6.76e+98, b: -24.58, Ea: 1.2231e+05} - {P: 1.0 atm, A: 1.62e+53, b: -11.34, Ea: 1.0021e+05} - {P: 10.0 atm, A: 2.82e+51, b: -10.68, Ea: 1.0695e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-2C2H <=> C6H5 + H # Reaction 1196 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 2.69e+84, b: -20.14, Ea: 1.219e+05} - {P: 1.0 atm, A: 4.17e+77, b: -17.68, Ea: 1.3352e+05} - {P: 10.0 atm, A: 3.09e+43, b: -7.928, Ea: 1.1865e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H4-A => FULVENE + H # Reaction 1197 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.02e+06, b: 0.419, Ea: 2500.0} - {P: 0.01 atm, A: 5.18e+18, b: -2.745, Ea: 1.0547e+04} - {P: 0.1 atm, A: 5.0e+22, b: -3.5, Ea: 1.5163e+04} - {P: 1.0 atm, A: 1.64e+21, b: -2.727, Ea: 1.6939e+04} - {P: 10.0 atm, A: 7.5e+16, b: -1.256, Ea: 1.6362e+04} - {P: 100.0 atm, A: 4.74e+11, b: 0.265, Ea: 1.3597e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C3H4-P => H + FULVENE # Reaction 1198 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.48e+31, b: -6.053, Ea: 1.9361e+04} - {P: 0.001 atm, A: 1.46e+30, b: -5.74, Ea: 2.0758e+04} - {P: 0.001 atm, A: 4.79e+33, b: -6.656, Ea: 2.2236e+04} - {P: 0.01 atm, A: 1.16e+35, b: -7.125, Ea: 2.143e+04} - {P: 0.01 atm, A: 1.44e+33, b: -6.627, Ea: 2.2316e+04} - {P: 0.01 atm, A: 5.08e+35, b: -7.261, Ea: 2.3244e+04} - {P: 0.1 atm, A: 2.04e+41, b: -8.813, Ea: 2.726e+04} - {P: 0.1 atm, A: 5.78e+39, b: -8.426, Ea: 2.8146e+04} - {P: 0.1 atm, A: 4.74e+43, b: -9.452, Ea: 2.9925e+04} - {P: 1.0 atm, A: 7.44e+46, b: -10.229, Ea: 3.4917e+04} - {P: 1.0 atm, A: 1.23e+46, b: -10.068, Ea: 3.6047e+04} - {P: 1.0 atm, A: 1.22e+52, b: -11.686, Ea: 3.9215e+04} - {P: 10.0 atm, A: 1.05e+49, b: -10.643, Ea: 4.2746e+04} - {P: 10.0 atm, A: 5.47e+48, b: -10.622, Ea: 4.4077e+04} - {P: 10.0 atm, A: 1.02e+56, b: -12.592, Ea: 4.8363e+04} - {P: 100.0 atm, A: 5.98e+45, b: -9.545, Ea: 4.9505e+04} - {P: 100.0 atm, A: 2.07e+45, b: -9.458, Ea: 5.0839e+04} - {P: 100.0 atm, A: 1.8e+52, b: -11.31, Ea: 5.5571e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H2(S) + M <=> C3H2 + M # Reaction 1199 type: three-body rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 18% @2006K PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 29% @2006K PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 33% @2006K PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 23% @2006K PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 18% @550K PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 17%, MEAN = 18%, MAX = 74% @550K =========================================================================================================== \ENDSUBSPECIES: C3H3 =========================================================================================================== =========================================================================================================== \SUBSPECIES: C3H2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H2(S) + H <=> H2CCC(S) + H # Reaction 1200 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CCC(S) + O2 <=> CO2 + C2H2 # Reaction 1201 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H2 + O => CO + H + C2H # Reaction 1202 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: KUKKADAPU1@LLNL.GOV,FROM ANL MODEL !\Comment: WARNING' - equation: C3H2 + OH => C2H2 + HCO # Reaction 1203 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: FROM ANL MODEL... !\Comment: WARNING' - equation: C3H2 + OH => C2H2 + H + CO # Reaction 1204 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 5.815e+21, b: -2.2, Ea: 1.34332e+04} - {P: 1.0 atm, A: 3.534e+22, b: -2.4, Ea: 1.46827e+04} - {P: 10.0 atm, A: 1.844e+23, b: -2.6, Ea: 1.57693e+04} note: '\Author: SP !\Ref: FROM ANL MODEL... !\Comment: WARNING' - equation: C3H2 + O2 <=> CO2 + C2H2 # Reaction 1205 rate-constant: {A: 1.15e+06, b: 2.245, Ea: 367.6} note: '\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING' - equation: C3H2 + O2 => CO2 + C2H + H # Reaction 1206 rate-constant: {A: 1.15e+06, b: 2.245, Ea: 367.6} note: '\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING' - equation: C3H2 + O2 => HCCO + CO + H # Reaction 1207 rate-constant: {A: 2.5e+05, b: 2.245, Ea: 367.6} note: '\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING' - equation: CH3CHCO + OH <=> C2H5 + CO2 # Reaction 1208 rate-constant: {A: 1.73e+12, b: 0.0, Ea: -1010.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C3H2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH3CHCO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: CH3CHCO + OH <=> SC2H4OH + CO # Reaction 1209 rate-constant: {A: 2.0e+12, b: 0.0, Ea: -1010.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3CHCO + H <=> C2H5 + CO # Reaction 1210 rate-constant: {A: 4.4e+12, b: 0.0, Ea: 1459.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: CH3CHCO + O <=> CH3CHO + CO # Reaction 1211 rate-constant: {A: 3.2e+12, b: 0.0, Ea: -437.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: NC3H7OH (+M) <=> C3H6 + H2O (+M) # Reaction 1212 type: falloff low-P-rate-constant: {A: 1.988e+81, b: -18.59, Ea: 7.819e+04} high-P-rate-constant: {A: 3.52e+13, b: 0.0, Ea: 6.726e+04} Troe: {A: 0.13, T3: 1.0, T1: 8.938e+09, T2: 9.33e+09} note: |- =========================================================================================================== \ENDSUBSPECIES: CH3CHCO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C3H4-AC3H4-P ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC3H7OH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC3H7OH (+M) <=> CH3 + PC2H4OH (+M) # Reaction 1213 type: falloff low-P-rate-constant: {A: 2.204e+64, b: -13.39, Ea: 9.533e+04} high-P-rate-constant: {A: 8.806e+23, b: -2.119, Ea: 8.982e+04} Troe: {A: 0.307, T3: 1109.8, T1: 9.33e+09, T2: 9.33e+09} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH (+M) <=> C2H5 + CH2OH (+M) # Reaction 1214 type: falloff low-P-rate-constant: {A: 1.68e+89, b: -20.36, Ea: 9.94e+04} high-P-rate-constant: {A: 1.73e+26, b: -2.72, Ea: 8.62e+04} Troe: {A: 5.5845e-03, T3: 358.0, T1: 4.93e+07, T2: 2480.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH (+M) <=> NC3H7 + OH (+M) # Reaction 1215 type: falloff low-P-rate-constant: {A: 8.92e+57, b: -11.78, Ea: 9.941e+04} high-P-rate-constant: {A: 5.257e+20, b: -1.339, Ea: 9.463e+04} Troe: {A: 0.355, T3: 941.95, T1: 9.92e+09, T2: 9.92e+09} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH <=> C3H6OH1-3 + H # Reaction 1216 rate-constant: {A: 1.837e+17, b: -0.356, Ea: 1.012e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH <=> C3H6OH1-2 + H # Reaction 1217 rate-constant: {A: 3.52e+18, b: -0.728, Ea: 1.004e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH <=> C3H6OH1-1 + H # Reaction 1218 rate-constant: {A: 1.778e+16, b: -0.173, Ea: 9.531e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH <=> NC3H7O + H # Reaction 1219 rate-constant: {A: 7.029e+14, b: 0.074, Ea: 1.049e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O2 <=> C3H6OH1-1 + HO2 # Reaction 1220 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.946e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC3H7OH + H <=> C3H6OH1-1 + H2 # Reaction 1221 rate-constant: {A: 1.79e+05, b: 2.53, Ea: 3420.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + OH <=> C3H6OH1-1 + H2O # Reaction 1222 rate-constant: {A: 5.56e+10, b: 0.5, Ea: -380.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O <=> C3H6OH1-1 + OH # Reaction 1223 rate-constant: {A: 1.45e+05, b: 2.47, Ea: 876.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HO2 <=> C3H6OH1-1 + H2O2 # Reaction 1224 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O2 <=> C3H6OH1-1 + CH3O2H # Reaction 1225 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3 <=> C3H6OH1-1 + CH4 # Reaction 1226 rate-constant: {A: 19.93, b: 3.37, Ea: 7634.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + C2H5 <=> C3H6OH1-1 + C2H6 # Reaction 1227 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HCO <=> C3H6OH1-1 + CH2O # Reaction 1228 rate-constant: {A: 1.0e+07, b: 1.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH2OH <=> C3H6OH1-1 + CH3OH # Reaction 1229 rate-constant: {A: 60.0, b: 2.95, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O <=> C3H6OH1-1 + CH3OH # Reaction 1230 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O2 <=> C3H6OH1-2 + HO2 # Reaction 1231 rate-constant: {A: 2.44e+12, b: 0.22, Ea: 4.976e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + H <=> C3H6OH1-2 + H2 # Reaction 1232 rate-constant: {A: 1.113e+05, b: 2.4, Ea: 2010.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + OH <=> C3H6OH1-2 + H2O # Reaction 1233 rate-constant: {A: 5.588e+07, b: 1.61, Ea: 1176.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O <=> C3H6OH1-2 + OH # Reaction 1234 rate-constant: {A: 1.44e+05, b: 2.61, Ea: 3029.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HO2 <=> C3H6OH1-2 + H2O2 # Reaction 1235 rate-constant: {A: 2.3e-03, b: 3.37, Ea: 466.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O2 <=> C3H6OH1-2 + CH3O2H # Reaction 1236 rate-constant: {A: 1560.0, b: 2.81, Ea: 1.428e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3 <=> C3H6OH1-2 + CH4 # Reaction 1237 rate-constant: {A: 8.02, b: 3.23, Ea: 6461.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + C2H5 <=> C3H6OH1-2 + C2H6 # Reaction 1238 rate-constant: {A: 7.66, b: 3.11, Ea: 1.221e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HCO <=> C3H6OH1-2 + CH2O # Reaction 1239 rate-constant: {A: 5.16e+05, b: 2.25, Ea: 1.676e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH2OH <=> C3H6OH1-2 + CH3OH # Reaction 1240 rate-constant: {A: 15.3, b: 3.11, Ea: 1.221e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O <=> C3H6OH1-2 + CH3OH # Reaction 1241 rate-constant: {A: 3.02, b: 0.18, Ea: 4703.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + H <=> C3H6OH1-3 + H2 # Reaction 1242 rate-constant: {A: 6.66e+05, b: 2.54, Ea: 6756.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + OH <=> C3H6OH1-3 + H2O # Reaction 1243 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O <=> C3H6OH1-3 + OH # Reaction 1244 rate-constant: {A: 9.81e+05, b: 2.43, Ea: 4750.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HO2 <=> C3H6OH1-3 + H2O2 # Reaction 1245 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O2 <=> C3H6OH1-3 + CH3O2H # Reaction 1246 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3 <=> C3H6OH1-3 + CH4 # Reaction 1247 rate-constant: {A: 0.453, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + C2H5 <=> C3H6OH1-3 + C2H6 # Reaction 1248 rate-constant: {A: 0.462, b: 3.65, Ea: 9142.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HCO <=> C3H6OH1-3 + CH2O # Reaction 1249 rate-constant: {A: 1.02e+05, b: 2.5, Ea: 1.844e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH2OH <=> C3H6OH1-3 + CH3OH # Reaction 1250 rate-constant: {A: 101.0, b: 2.95, Ea: 1.397e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O <=> C3H6OH1-3 + CH3OH # Reaction 1251 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O2 <=> NC3H7O + HO2 # Reaction 1252 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + H <=> NC3H7O + H2 # Reaction 1253 rate-constant: {A: 5.36e+04, b: 2.53, Ea: 4405.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + OH <=> NC3H7O + H2O # Reaction 1254 rate-constant: {A: 1.5e+10, b: 0.8, Ea: 2534.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + O <=> NC3H7O + OH # Reaction 1255 rate-constant: {A: 1.58e+07, b: 2.0, Ea: 4448.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HO2 <=> NC3H7O + H2O2 # Reaction 1256 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 2.4e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O2 <=> NC3H7O + CH3O2H # Reaction 1257 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 2.4e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3 <=> NC3H7O + CH4 # Reaction 1258 rate-constant: {A: 2.04, b: 3.57, Ea: 7721.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + C2H5 <=> NC3H7O + C2H6 # Reaction 1259 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + HCO <=> NC3H7O + CH2O # Reaction 1260 rate-constant: {A: 3.4e+04, b: 2.5, Ea: 1.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH2OH <=> NC3H7O + CH3OH # Reaction 1261 rate-constant: {A: 120.0, b: 2.76, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7OH + CH3O <=> NC3H7O + CH3OH # Reaction 1262 rate-constant: {A: 2.3e+10, b: 0.0, Ea: 2900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7O <=> C3H6OH1-3 # Reaction 1263 rate-constant: {A: 9.0e-05, b: 4.59, Ea: 1.14e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: SP !\Ref: DAMES, GREEN, INT J CHEM KIN 48.9(2016) !\Comment: WARNING - equation: C3H6OH1-3 <=> C2H4 + CH2OH # Reaction 1264 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 5.96e+22, b: -4.59, Ea: 3.02e+04} - {P: 0.1 atm, A: 1.63e+32, b: -6.8, Ea: 3.71e+04} - {P: 1.0 atm, A: 9.29e+38, b: -8.33, Ea: 4.33e+04} - {P: 10.0 atm, A: 9.08e+42, b: -9.08, Ea: 4.86e+04} - {P: 100.0 atm, A: 2.61e+37, b: -7.15, Ea: 4.82e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING - equation: C3H6OH1-3 <=> C3H5OH + H # Reaction 1265 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 2.37e+31, b: -6.82, Ea: 3.38e+04} - {P: 0.1 atm, A: 1.76e+38, b: -8.33, Ea: 3.95e+04} - {P: 1.0 atm, A: 9.92e+41, b: -9.05, Ea: 4.38e+04} - {P: 10.0 atm, A: 6.47e+41, b: -8.64, Ea: 4.63e+04} - {P: 100.0 atm, A: 6.51e+35, b: -6.61, Ea: 4.54e+04} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-3 <=> C2H5 + CH2O # Reaction 1266 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 5.96e+23, b: -4.84, Ea: 3.0e+04} - {P: 0.1 atm, A: 2.88e+32, b: -6.84, Ea: 3.67e+04} - {P: 1.0 atm, A: 7.1e+41, b: -9.13, Ea: 4.48e+04} - {P: 10.0 atm, A: 1.63e+42, b: -8.86, Ea: 4.77e+04} - {P: 100.0 atm, A: 2.9e+36, b: -6.88, Ea: 4.71e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-3 <=> C3H6 + OH # Reaction 1267 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 5.39e+22, b: -4.8, Ea: 2.87e+04} - {P: 0.1 atm, A: 1.81e+31, b: -6.76, Ea: 3.58e+04} - {P: 1.0 atm, A: 3.16e+37, b: -8.17, Ea: 4.19e+04} - {P: 10.0 atm, A: 8.3e+40, b: -8.78, Ea: 4.68e+04} - {P: 100.0 atm, A: 6.57e+38, b: -7.85, Ea: 4.86e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-3 <=> IC3H5OH + H # Reaction 1268 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 2.37e+31, b: -6.82, Ea: 3.38e+04} - {P: 0.1 atm, A: 1.76e+38, b: -8.33, Ea: 3.95e+04} - {P: 1.0 atm, A: 9.92e+41, b: -9.05, Ea: 4.38e+04} - {P: 10.0 atm, A: 6.47e+41, b: -8.64, Ea: 4.63e+04} - {P: 100.0 atm, A: 6.51e+35, b: -6.61, Ea: 4.54e+04} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-2 <=> H + C3H5OH # Reaction 1269 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 2.44e-15, b: 5.91, Ea: 1.41e+04} - {P: 0.1 atm, A: 3.95e+09, b: -0.47, Ea: 2.59e+04} - {P: 1.0 atm, A: 1.36e+28, b: -5.24, Ea: 3.83e+04} - {P: 10.0 atm, A: 2.57e+37, b: -7.39, Ea: 4.67e+04} - {P: 100.0 atm, A: 1.78e+37, b: -6.92, Ea: 5.02e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-3 <=> C3H6OH1-2 # Reaction 1270 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 1.0e-04, b: 1.0, Ea: 1.0e+04} - {P: 0.1 atm, A: 1.01e+39, b: -8.34, Ea: 3.82e+04} - {P: 1.0 atm, A: 5.67e+41, b: -8.8, Ea: 4.19e+04} - {P: 10.0 atm, A: 5.96e+40, b: -8.21, Ea: 4.37e+04} - {P: 100.0 atm, A: 4.54e+34, b: -6.18, Ea: 4.25e+04} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-2 <=> H + SC3H5OH # Reaction 1271 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 0.195, b: 1.9, Ea: 1.7e+04} - {P: 0.00526 atm, A: 0.0417, b: 2.07, Ea: 1.68e+04} - {P: 0.1 atm, A: 1.65e+18, b: -2.96, Ea: 2.8e+04} - {P: 0.1 atm, A: 7.84e+17, b: -2.89, Ea: 2.8e+04} - {P: 1.0 atm, A: 1.79e+32, b: -6.51, Ea: 3.84e+04} - {P: 1.0 atm, A: 1.33e+32, b: -6.49, Ea: 3.85e+04} - {P: 10.0 atm, A: 4.4e+35, b: -7.05, Ea: 4.31e+04} - {P: 10.0 atm, A: 4.52e+35, b: -7.06, Ea: 4.33e+04} - {P: 100.0 atm, A: 6.43e+30, b: -5.32, Ea: 4.31e+04} - {P: 100.0 atm, A: 7.38e+30, b: -5.34, Ea: 4.33e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-1 <=> C2H3OH + CH3 # Reaction 1272 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.01e+39, b: -8.34, Ea: 3.82e+04} - {P: 1.0 atm, A: 5.67e+41, b: -8.8, Ea: 4.19e+04} - {P: 10.0 atm, A: 5.96e+40, b: -8.21, Ea: 4.37e+04} - {P: 100.0 atm, A: 4.54e+34, b: -6.18, Ea: 4.25e+04} note: '\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-1 <=> C2H5CHO + H # Reaction 1273 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 2.37e+31, b: -6.82, Ea: 3.38e+04} - {P: 0.1 atm, A: 1.76e+38, b: -8.33, Ea: 3.95e+04} - {P: 1.0 atm, A: 9.92e+41, b: -9.05, Ea: 4.38e+04} - {P: 10.0 atm, A: 6.47e+41, b: -8.64, Ea: 4.63e+04} - {P: 100.0 atm, A: 6.51e+35, b: -6.61, Ea: 4.54e+04} note: '\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH1-1 <=> C2H5 + CH2O # Reaction 1274 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 5.39e+22, b: -4.8, Ea: 2.87e+04} - {P: 0.1 atm, A: 1.81e+31, b: -6.76, Ea: 3.58e+04} - {P: 1.0 atm, A: 3.16e+37, b: -8.17, Ea: 4.19e+04} - {P: 10.0 atm, A: 8.3e+40, b: -8.78, Ea: 4.68e+04} - {P: 100.0 atm, A: 6.57e+38, b: -7.85, Ea: 4.86e+04} note: '\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: NC3H7O <=> C2H5CHO + H # Reaction 1275 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 1.0e-04, b: 1.0, Ea: 1.0e+04} - {P: 0.1 atm, A: 3.14e+05, b: 0.32, Ea: 1.39e+04} - {P: 1.0 atm, A: 1.72e+19, b: -3.41, Ea: 1.8e+04} - {P: 10.0 atm, A: 1.44e+29, b: -5.92, Ea: 2.22e+04} - {P: 100.0 atm, A: 2.93e+35, b: -7.31, Ea: 2.64e+04} note: '\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: NC3H7O <=> C2H5 + CH2O # Reaction 1276 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 1.22e+32, b: -7.45, Ea: 1.7e+04} - {P: 0.1 atm, A: 1.19e+35, b: -7.95, Ea: 1.84e+04} - {P: 1.0 atm, A: 2.46e+35, b: -7.69, Ea: 1.92e+04} - {P: 10.0 atm, A: 5.18e+31, b: -6.18, Ea: 1.91e+04} - {P: 100.0 atm, A: 9.11e+23, b: -3.44, Ea: 1.77e+04} note: '\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: O2 + C3H6OH1-1 <=> HO2 + C2H5CHO # Reaction 1277 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.26e+17, b: -1.637, Ea: 838.0} - {P: 0.01 atm, A: 5.26e+17, b: -1.637, Ea: 838.0} - {P: 0.1 atm, A: 5.26e+17, b: -1.637, Ea: 838.0} - {P: 1.0 atm, A: 5.28e+17, b: -1.638, Ea: 839.0} - {P: 10.0 atm, A: 1.54e+18, b: -1.771, Ea: 1120.0} - {P: 100.0 atm, A: 3.78e+20, b: -2.429, Ea: 3090.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: O2 + C3H6OH1-3 => HO2 + C3H5OH # Reaction 1278 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 5000.0} note: |- C3H6OH1-2+O2<=>C2H5CHO+HO2 +1.50000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: RATE BY MATUSHI IS HIGHER \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: O2 + NC3H7O <=> HO2 + C2H5CHO # Reaction 1279 rate-constant: {A: 1.75e+11, b: 0.0, Ea: 1746.573} note: '\Author: SP !\Ref: ZABARNICK, S.; HEICKLEN, J. THE REACTIONS OF ALKOXY RADICALS WITH O2. II. N-C3H7O RADICALS INT. J. CHEM. KINET. 17, 477(1985), T<=>247 - 361K !\Comment: WARNING' - equation: C3H6OH1-2 + O2 <=> TQJC3H6OH # Reaction 1280 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: TQJC3H6OH => C3H5OH + HO2 # Reaction 1281 rate-constant: {A: 3.86e+07, b: 1.48, Ea: 2.9631e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQJC3H6OH => TQC3H6OI # Reaction 1282 rate-constant: {A: 2.61e+10, b: 0.29, Ea: 2.0378e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQJC3H6OH => QC3H5OHP # Reaction 1283 rate-constant: {A: 1.35e-03, b: 4.55, Ea: 2.6985e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQJC3H6OH => TQC3H5OHI # Reaction 1284 rate-constant: {A: 1760.0, b: 2.69, Ea: 2.1498e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQJC3H6OH => SC3H5OH + HO2 # Reaction 1285 rate-constant: {A: 2.07e+13, b: 0.0, Ea: 3.2999e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQC3H6OI => CH3CHO + CH2O + OH # Reaction 1286 rate-constant: {A: 1.99e+19, b: -1.5, Ea: 1.082e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: QC3H5OHP => C3H5OH + HO2 # Reaction 1287 rate-constant: {A: 8.17e+09, b: 0.8, Ea: 1.4231e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: QC3H5OHP => CY(COC)COH + OH # Reaction 1288 rate-constant: {A: 2.26e+10, b: 0.56, Ea: 1.0498e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQC3H5OHI => CCY(COC)OH + OH # Reaction 1289 rate-constant: {A: 3.9e+12, b: 0.02, Ea: 9532.0} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: TQC3H5OHI => SC3H5OH + HO2 # Reaction 1290 rate-constant: {A: 5.22e+14, b: -0.24, Ea: 1.6658e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: QC3H5OHP + O2 <=> QC3H5OHPO2 # Reaction 1291 rate-constant: {A: 2.402e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QC3H5OHPO2 <=> C3H4OHOOH1-3-2 + HO2 # Reaction 1292 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QC3H5OHPO2 <=> C3H4OH1KT2-3 + OH # Reaction 1293 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4OHOOH1-3-2 => CH2CO + CH2OH + OH # Reaction 1294 rate-constant: {A: 2.1e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: SP !\Ref: MIYOSHI !\Comment: WARNING' - equation: C3H4OH1KT2-3 => CH2O + OH + CO + CH2OH # Reaction 1295 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H6OI <=> C3H6O1-2 + HO2 # Reaction 1296 rate-constant: {A: 1.37e+10, b: 0.85, Ea: 3.72628e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CCH2OH + H <=> C3H5OH # Reaction 1297 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \SUBSPECIES: C3H5OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: C3H5OH + H <=> CH2CCH2OH + H2 # Reaction 1298 rate-constant: {A: 3.9e+05, b: 2.5, Ea: 5821.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: C3H5OH + O2 <=> CH2CCH2OH + HO2 # Reaction 1299 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.069e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C3H5OH + OH <=> CH2CCH2OH + H2O # Reaction 1300 rate-constant: {A: 5.06e+12, b: 0.0, Ea: 5960.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C3H5OH + CH3 <=> CH2CCH2OH + CH4 # Reaction 1301 rate-constant: {A: 2.4e+11, b: 0.0, Ea: 8030.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: CH2CCH2OH + H2O2 <=> C3H5OH + HO2 # Reaction 1302 rate-constant: {A: 3.01e+09, b: 0.0, Ea: 2583.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: CH2CCH2OH <=> C2H2 + CH2OH # Reaction 1303 rate-constant: {A: 2.163e+40, b: -8.31, Ea: 4.511e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: CH2CCH2OH <=> CH2O + C2H3 # Reaction 1304 rate-constant: {A: 9.24e+10, b: 0.87, Ea: 3.046e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING' - equation: CH2CCH2OH <=> C2H3CHO + H # Reaction 1305 rate-constant: {A: 1.11e+11, b: 0.48, Ea: 3.677e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING' - equation: CH2CCH2OH <=> HCO + C2H4 # Reaction 1306 rate-constant: {A: 9.24e+10, b: 0.87, Ea: 3.046e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING' - equation: C3H5O + O2 <=> C2H3CHO + HO2 # Reaction 1307 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 6000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ACETALDEHYDE ANALOG !\Comment: WARNING - equation: SC3H5OH <=> C2H5CHO # Reaction 1308 rate-constant: {A: 8.59e+11, b: 0.318, Ea: 5.59e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C3H5OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: SC3H5OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SARATHY ET AL. CNF2012 !\Comment: WARNING - equation: SC3H5OH + O2 => C2H3CHO + H + HO2 # Reaction 1309 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 3.91e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BILL SEPT 2013 AND WARNING !\Comment: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F - equation: SC3H5OH + OH => C2H3CHO + H + H2O # Reaction 1310 rate-constant: {A: 3.1e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING' - equation: SC3H5OH + H => C2H3CHO + H + H2 # Reaction 1311 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING' - equation: SC3H5OH + O => C2H3CHO + H + OH # Reaction 1312 rate-constant: {A: 1.75e+12, b: 0.7, Ea: 5884.0} note: '\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING' - equation: SC3H5OH + HO2 => C2H3CHO + H + H2O2 # Reaction 1313 rate-constant: {A: 9600.0, b: 2.6, Ea: 1.39e+04} note: '\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING' - equation: SC3H5OH + CH3 => C2H3CHO + H + CH4 # Reaction 1314 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING' - equation: SC3H5OH + CH3O2 => C2H3CHO + H + CH3O2H # Reaction 1315 rate-constant: {A: 9600.0, b: 2.6, Ea: 1.39e+04} note: '\Author: WARNING !\Ref: USE HO2 ABSTRACTION RATE CONSTANT !\Comment: WARNING' - equation: SC3H5OH + CH3O => C2H3CHO + H + CH3OH # Reaction 1316 rate-constant: {A: 8.3e+10, b: 0.0, Ea: 2600.0} note: '\Author: WARNING !\Ref: LITERATURE SOURCE UNKNOWN !\Comment: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD' - equation: SC3H5OH + HO2 <=> C2H5CHO + HO2 # Reaction 1317 rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6810.0} note: '\Author: WARNING !\Ref: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25?9. !\Comment: WARNING' - equation: SC3H5OH + HOCHO <=> C2H5CHO + HOCHO # Reaction 1318 rate-constant: {A: 0.0281, b: 3.286, Ea: -4509.0} note: '\Author: WARNING !\Ref: DASILVA, ANGEW. CHEM. 122(2010) 7685?687 !\Comment: WARNING' - equation: C3H6OH1-1 <=> SC3H5OH + H # Reaction 1319 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 5.96e+23, b: -4.84, Ea: 3.0e+04} - {P: 0.00526 atm, A: 5.96e+22, b: -4.59, Ea: 3.02e+04} - {P: 0.1 atm, A: 2.88e+32, b: -6.84, Ea: 3.67e+04} - {P: 0.1 atm, A: 1.63e+32, b: -6.8, Ea: 3.71e+04} - {P: 1.0 atm, A: 7.1e+41, b: -9.13, Ea: 4.48e+04} - {P: 1.0 atm, A: 9.29e+38, b: -8.33, Ea: 4.33e+04} - {P: 10.0 atm, A: 1.63e+42, b: -8.86, Ea: 4.77e+04} - {P: 10.0 atm, A: 9.08e+42, b: -9.08, Ea: 4.86e+04} - {P: 100.0 atm, A: 2.9e+36, b: -6.88, Ea: 4.71e+04} - {P: 100.0 atm, A: 2.61e+37, b: -7.15, Ea: 4.82e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: IC3H7OH (+M) <=> C3H6 + H2O (+M) # Reaction 1320 type: falloff low-P-rate-constant: {A: 4.8206e+94, b: -22.464, Ea: 8.353e+04} high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 6.8e+04} Troe: {A: 2.8246e-04, T3: 361.97, T1: 1.2873e+04, T2: 4491.0} note: |- =========================================================================================================== \ENDSUBSPECIES: SC3H5OH =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC3H7OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: IC3H7OH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC3H7OH (+M) <=> CH3 + SC2H4OH (+M) # Reaction 1321 type: falloff low-P-rate-constant: {A: 2.852e+69, b: -14.89, Ea: 9.465e+04} high-P-rate-constant: {A: 1.345e+24, b: -2.274, Ea: 8.696e+04} Troe: {A: 0.336, T3: 774.5, T1: 9.684e+09, T2: 8.214e+09} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH (+M) <=> IC3H7 + OH (+M) # Reaction 1322 type: falloff low-P-rate-constant: {A: 1.9e+78, b: -17.5, Ea: 1.08e+05} high-P-rate-constant: {A: 6.43e+22, b: -1.87, Ea: 9.632e+04} Troe: {A: 8.6766e-05, T3: 293.41, T1: 1.9749e+04, T2: 1674.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + TC3H6OH <=> IC3H7OH # Reaction 1323 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + C3H6OH2-1 <=> IC3H7OH # Reaction 1324 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + IC3H7O <=> IC3H7OH # Reaction 1325 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + O2 <=> C3H6OH2-1 + HO2 # Reaction 1326 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.2e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC3H7OH + O2 <=> TC3H6OH + HO2 # Reaction 1327 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.37e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + OH <=> C3H6OH2-1 + H2O # Reaction 1328 rate-constant: {A: 1.054e+10, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + OH <=> TC3H6OH + H2O # Reaction 1329 rate-constant: {A: 1805.0, b: 2.89, Ea: -2611.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + OH <=> IC3H7O + H2O # Reaction 1330 rate-constant: {A: 588.0, b: 2.82, Ea: -585.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + H <=> C3H6OH2-1 + H2 # Reaction 1331 rate-constant: {A: 1.444e+07, b: 2.0, Ea: 6526.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + H <=> TC3H6OH + H2 # Reaction 1332 rate-constant: {A: 3.61e+06, b: 2.0, Ea: 2663.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + H <=> IC3H7O + H2 # Reaction 1333 rate-constant: {A: 945.0, b: 3.14, Ea: 8700.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + O <=> C3H6OH2-1 + OH # Reaction 1334 rate-constant: {A: 1.96e+06, b: 2.43, Ea: 4750.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + O <=> TC3H6OH + OH # Reaction 1335 rate-constant: {A: 5.13e+11, b: 0.21, Ea: 4890.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3 <=> C3H6OH2-1 + CH4 # Reaction 1336 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3 <=> TC3H6OH + CH4 # Reaction 1337 rate-constant: {A: 9.56e-04, b: 4.97, Ea: 5710.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3 <=> IC3H7O + CH4 # Reaction 1338 rate-constant: {A: 1.02, b: 3.57, Ea: 8220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3O <=> C3H6OH2-1 + CH3OH # Reaction 1339 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3O <=> TC3H6OH + CH3OH # Reaction 1340 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6460.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + HO2 <=> C3H6OH2-1 + H2O2 # Reaction 1341 rate-constant: {A: 0.0113, b: 4.52, Ea: 1.385e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + HO2 <=> TC3H6OH + H2O2 # Reaction 1342 rate-constant: {A: 1.25e-05, b: 5.26, Ea: 7468.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + HO2 <=> IC3H7O + H2O2 # Reaction 1343 rate-constant: {A: 6.47e-07, b: 5.3, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3O2 <=> C3H6OH2-1 + CH3O2H # Reaction 1344 rate-constant: {A: 1.68e+13, b: 0.0, Ea: 2.044e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7OH + CH3O2 <=> TC3H6OH + CH3O2H # Reaction 1345 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.486e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6OH2-1 <=> C2H3OH + CH3 # Reaction 1346 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 2.81e+15, b: -2.39, Ea: 2.33e+04} - {P: 0.1 atm, A: 1.72e+26, b: -4.99, Ea: 3.0e+04} - {P: 1.0 atm, A: 2.27e+33, b: -6.63, Ea: 3.58e+04} - {P: 10.0 atm, A: 2.83e+36, b: -7.14, Ea: 4.01e+04} - {P: 100.0 atm, A: 2.72e+32, b: -5.66, Ea: 4.04e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING - equation: IC3H5OH + H <=> C3H6OH2-1 # Reaction 1347 rate-constant: {A: 6.25e+11, b: 0.51, Ea: 4020.0} note: '\Author: WARNING !\Ref: BASED ON IC4H8+H<=>IC4H9 !\Comment: WARNING' - equation: TC3H6OH <=> CH3COCH3 + H # Reaction 1348 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 7.83e+32, b: -6.98, Ea: 3.28e+04} - {P: 0.1 atm, A: 1.93e+38, b: -8.12, Ea: 3.8e+04} - {P: 1.0 atm, A: 1.57e+40, b: -8.34, Ea: 4.13e+04} - {P: 10.0 atm, A: 3.01e+37, b: -7.25, Ea: 4.22e+04} - {P: 100.0 atm, A: 3.3e+29, b: -4.72, Ea: 3.97e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: TC3H6OH <=> IC3H5OH + H # Reaction 1349 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 7.48e+14, b: -2.41, Ea: 2.55e+04} - {P: 0.1 atm, A: 1.91e+31, b: -6.54, Ea: 3.76e+04} - {P: 1.0 atm, A: 2.48e+38, b: -8.14, Ea: 4.44e+04} - {P: 10.0 atm, A: 1.66e+41, b: -8.53, Ea: 4.94e+04} - {P: 100.0 atm, A: 4.81e+35, b: -6.59, Ea: 4.93e+04} note: '\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H5-T + OH <=> IC3H5OH # Reaction 1350 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\Comment: WARNING' - equation: IC3H7O <=> CH3CHO + CH3 # Reaction 1351 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 1.76e+31, b: -7.2, Ea: 1.64e+04} - {P: 0.1 atm, A: 1.18e+35, b: -7.97, Ea: 1.8e+04} - {P: 1.0 atm, A: 8.1e+35, b: -7.88, Ea: 1.89e+04} - {P: 10.0 atm, A: 1.09e+34, b: -6.93, Ea: 1.92e+04} - {P: 100.0 atm, A: 6.42e+27, b: -4.63, Ea: 1.84e+04} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: IC3H7O <=> CH3COCH3 + H # Reaction 1352 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00526 atm, A: 4.26e+04, b: 0.15, Ea: 8990.0} - {P: 0.1 atm, A: 2.91e+14, b: -2.31, Ea: 1.3e+04} - {P: 1.0 atm, A: 9.13e+21, b: -4.18, Ea: 1.6e+04} - {P: 10.0 atm, A: 4.64e+28, b: -5.79, Ea: 1.92e+04} - {P: 100.0 atm, A: 1.37e+34, b: -7.02, Ea: 2.28e+04} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING' - equation: C3H6OH2-1 + O2 <=> IQJC3H6OH # Reaction 1353 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: IQJC3H6OH => IQC3H5OHPJC # Reaction 1354 rate-constant: {A: 1.92e+05, b: 2.03, Ea: 2.019e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: IQJC3H6OH <=> IQC3H6OT # Reaction 1355 rate-constant: {A: 1.18e+10, b: 0.39, Ea: 2.0322e+04} note: '\AUTHOR: SP !\REF: Lizardo-Huerta, J. C., et al. Physical Chemistry Chemical Physics 18.17 (2016): 12231-12251.!\COMMENT:' - equation: IQJC3H6OH => IQC3H5OHPJ # Reaction 1356 rate-constant: {A: 1.53e+05, b: 2.05, Ea: 2.23e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: 2KCAL/MOL INCREASED' - equation: IQJC3H6OH => IC3H5OH + HO2 # Reaction 1357 rate-constant: {A: 3.65e+13, b: -0.15, Ea: 3.479e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: IQC3H5OHPJC => C(OH)CY(COC) + OH # Reaction 1358 rate-constant: {A: 8.62e+10, b: 0.56, Ea: 9184.0} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C(OH)CY(COC) + OH => CH3CHCO + OH + H2O # Reaction 1359 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SP !\Ref: C4H7OH2O1-2+OH=>H2O+CH3+CH2COHCHO !\Comment: WARNING' - equation: C(OH)CY(COC) + HO2 => CH3CHCO + OH + H2O2 # Reaction 1360 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SP !\Ref: C4H7OH2O1-2+HO2=>H2O2+CH3+CH2COHCHO !\Comment: WARNING' - equation: IQC3H5OHPJC => IC3H5OH + HO2 # Reaction 1361 rate-constant: {A: 5.46e+10, b: 0.92, Ea: 1.4881e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: IQC3H5OHPJC + O2 <=> C3KET21 + HO2 # Reaction 1362 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: PQC4H7OHS-2+O2<=>NC4KET21+HO2' - equation: IQC3H6OT => CH3CHO + CH2O + OH # Reaction 1363 rate-constant: {A: 8.69e+21, b: -2.37, Ea: 1.2629e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: PQC4H8OS=>C2H5CHO+CH2O+OH' - equation: IQC3H5OHPJ => CY(CCOC)OH + OH # Reaction 1364 rate-constant: {A: 2.31e+15, b: -1.08, Ea: 2.1617e+04} note: '\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: IQC3H5OHPJ => C2H3OH + CH2O + OH # Reaction 1365 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.625306e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: IQC3H5OHPJ + O2 <=> QC3H5OHPO2 # Reaction 1366 rate-constant: {A: 1.22e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H5OH + OH <=> SC3H4OH + H2O # Reaction 1367 rate-constant: {A: 2.1e+07, b: 1.77, Ea: 271.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H5OH + HO2 <=> SC3H4OH + H2O2 # Reaction 1368 rate-constant: {A: 0.0771, b: 4.4, Ea: 1.3547e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQJC3H6OH <=> CHOCOHCH3 + OH # Reaction 1369 rate-constant: {A: 2.72e+29, b: -5.41, Ea: 4.6486e+04} note: '\Author: SP !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974 !\Comment: WARNING' - equation: IQC3H5OHPJC <=> IQC3H6OT # Reaction 1370 rate-constant: {A: 1.68e-13, b: 7.58, Ea: 2.5459e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQC3H6OT <=> C3H6O1-2 + HO2 # Reaction 1371 rate-constant: {A: 1.05e+12, b: 0.33, Ea: 3.5706e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC3H6OH + O2 <=> CH3COCH3 + HO2 # Reaction 1372 rate-constant: {A: 2.23e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: CHOCOHCH3 + OH => CH3CHCO + OH + H2O # Reaction 1373 rate-constant: {A: 6.13299e+04, b: 2.65, Ea: -4586.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(COC)COH + OH => C2H2OH + CH2O + H2O # Reaction 1374 rate-constant: {A: 1260.0, b: 2.97, Ea: -2660.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(COC)COH + HO2 => C2H2OH + CH2O + H2O2 # Reaction 1375 rate-constant: {A: 1.4e-05, b: 5.26, Ea: 8267.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(COC)COH + OH => C2H3CHO + OH + H2O # Reaction 1376 rate-constant: {A: 566.0, b: 2.93, Ea: -4039.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(COC)COH + OH => CH2CO + CH2OH + H2O # Reaction 1377 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(COC)OH + OH => CH3CHCO + OH + H2O # Reaction 1378 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(CCOC)OH + OH => CH2O + C2H2OH + H2O # Reaction 1379 rate-constant: {A: 566.0, b: 2.93, Ea: -4039.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(CCOC)OH + OH => CH2O + CH2CO + H + H2O # Reaction 1380 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(COC)COH + HO2 => C2H3CHO + OH + H2O2 # Reaction 1381 rate-constant: {A: 0.181, b: 3.98, Ea: 9056.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(COC)COH + HO2 => CH2CO + CH2OH + H2O2 # Reaction 1382 rate-constant: {A: 8.6, b: 3.46, Ea: 9732.326} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(COC)OH + HO2 => CH3CHCO + OH + H2O2 # Reaction 1383 rate-constant: {A: 8.6, b: 3.46, Ea: 9732.326} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(CCOC)OH + HO2 => CH2O + C2H2OH + H2O2 # Reaction 1384 rate-constant: {A: 0.181, b: 3.98, Ea: 9056.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CY(CCOC)OH + HO2 => CH2O + CH2CO + H + H2O2 # Reaction 1385 rate-constant: {A: 8.6, b: 3.46, Ea: 9732.326} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHI + O2 <=> C3KET12 + HO2 # Reaction 1386 rate-constant: {A: 1.683e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: TQC3H5OHIO2 <=> TQC3H5OHIQ-I # Reaction 1387 rate-constant: {A: 2.56e+12, b: -0.13, Ea: 3.436e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIQ-I => HO2CHO + CH3CHO + OH # Reaction 1388 rate-constant: {A: 5.819e+05, b: 2.4, Ea: 2.279e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIQ-I <=> C3KET12 + HO2 # Reaction 1389 rate-constant: {A: 1.829e+10, b: 0.79, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIO2 <=> TQC3H5OHIQ-P # Reaction 1390 rate-constant: {A: 5.69e+08, b: 0.78, Ea: 2.185e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIQ-P <=> C2H3COHOOH + HO2 # Reaction 1391 rate-constant: {A: 1.83e+10, b: 0.79, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIQ-P => C2H3OOH + HOCHO + OH # Reaction 1392 rate-constant: {A: 5.38e+11, b: 0.07, Ea: 2.48e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIQ-P <=> COHOOHCY(COC) + OH # Reaction 1393 rate-constant: {A: 2.28e+08, b: 1.29, Ea: 9890.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIQ-P <=> OHCY(COCC)OOH + OH # Reaction 1394 rate-constant: {A: 4.58e+15, b: -1.08, Ea: 1.844e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3COHOOH => HOCHO + C2H3 + OH # Reaction 1395 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3OOH => CH2CO + H + OH # Reaction 1396 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: COHOOHCY(COC) => HOCHO + CH2CHO + OH # Reaction 1397 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OHCY(COCC)OOH => HOCHO + CH2CHO + OH # Reaction 1398 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHIO2 <=> TQC3H5OHTO2 # Reaction 1399 rate-constant: {A: 2.956e+09, b: 0.04, Ea: 1.635e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC3H5OHTO2 <=> OHCOCOOHCH3 + OH # Reaction 1400 rate-constant: {A: 1.2e+10, b: 0.35, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OHCOCOOHCH3 => CO + CH3CHO + 2 OH # Reaction 1401 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQC3H5OHPJO2 <=> IQC3H5OTQ-I # Reaction 1402 rate-constant: {A: 4.13e+07, b: 1.0, Ea: 2.107e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQC3H5OTQ-I => OH + CH2O + HO2CH2CHO # Reaction 1403 rate-constant: {A: 1.2e+10, b: 0.35, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2CHO => OH + CH2O + HCO # Reaction 1404 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQC3H5OHPJO2 <=> IQC3H5OHQ-SJ # Reaction 1405 rate-constant: {A: 8.204e+10, b: 0.13, Ea: 1.947e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQC3H5OHQ-SJ <=> CHOCOHCH2OOH + OH # Reaction 1406 rate-constant: {A: 1.2e+10, b: 0.35, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHOCOHCH2OOH => OH + CH2O + H + CHOCHO # Reaction 1407 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7O + O2 <=> CH3COCH3 + HO2 # Reaction 1408 rate-constant: {A: 9.09e+09, b: 0.0, Ea: 390.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BALLA ET AL., CHEM. PHYSICS, 99, 323(1985) !\Comment: WARNING - equation: CH3COCH3 <=> CH3CO + CH3 # Reaction 1409 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.05e+58, b: -12.796, Ea: 1.000301e+05} - {P: 0.1 atm, A: 3.3e+51, b: -10.574, Ea: 9.82212e+04} - {P: 1.0 atm, A: 1.31e+42, b: -7.657, Ea: 9.46606e+04} - {P: 10.0 atm, A: 2.16e+33, b: -4.989, Ea: 9.09165e+04} - {P: 100.0 atm, A: 9.4e+28, b: -3.669, Ea: 8.90228e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: IC3H7OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CH3COCH3 \MECHCOMMENTS: ACETONE HAS NOLOW-TEMPERATURE CHEMISTRY ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SAXENA ET AL. PROCEEDINGS. 32 123-130(2009) !\Comment: WARNING - equation: CH3COCH2 + H <=> CH3COCH3 # Reaction 1410 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WJP !\Comment: WARNING' - equation: CH3COCH3 + OH <=> CH3COCH2 + H2O # Reaction 1411 rate-constant: {A: 1.25e+05, b: 2.483, Ea: 445.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: CH3COCH3 + H <=> CH3COCH2 + H2 # Reaction 1412 rate-constant: {A: 9.8e+05, b: 2.43, Ea: 5160.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: CH3COCH3 + O <=> CH3COCH2 + OH # Reaction 1413 rate-constant: {A: 5.13e+11, b: 0.211, Ea: 4890.0} note: '\Author: WARNING !\Ref: FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING' - equation: CH3COCH3 + CH3 <=> CH3COCH2 + CH4 # Reaction 1414 rate-constant: {A: 3.96e+11, b: 0.0, Ea: 9784.0} note: '\Author: WARNING !\Ref: S. PICHON, COMBUSTION AND FLAME(2009) 156(2) 494?04. !\Comment: WARNING' - equation: CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH # Reaction 1415 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6460.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3COCH3 + O2 <=> CH3COCH2 + HO2 # Reaction 1416 rate-constant: {A: 6.03e+13, b: 0.0, Ea: 4.85e+04} note: '\Author: WARNING !\Ref: A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\Comment: WARNING' - equation: CH3COCH3 + HO2 <=> CH3COCH2 + H2O2 # Reaction 1417 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING' - equation: CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H # Reaction 1418 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING' - equation: CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + C3KET21 # Reaction 1419 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: CH3COCH2 <=> CH2CO + CH3 # Reaction 1420 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 5.41e+58, b: -14.54, Ea: 5.567e+04} - {P: 0.0009869 atm, A: 1.04e+46, b: -11.16, Ea: 4.747e+04} - {P: 0.009869 atm, A: 5.78e+57, b: -13.89, Ea: 5.688e+04} - {P: 0.009869 atm, A: 1.55e+42, b: -9.7, Ea: 4.71e+04} - {P: 0.09869 atm, A: 4.72e+55, b: -12.92, Ea: 5.801e+04} - {P: 0.09869 atm, A: 7.49e+36, b: -7.81, Ea: 4.622e+04} - {P: 0.1313 atm, A: 2.02e+55, b: -12.77, Ea: 5.812e+04} - {P: 0.1313 atm, A: 1.23e+36, b: -7.53, Ea: 4.607e+04} - {P: 0.9869 atm, A: 1.28e+52, b: -11.54, Ea: 5.875e+04} - {P: 0.9869 atm, A: 3.99e+30, b: -5.63, Ea: 4.501e+04} - {P: 9.869 atm, A: 1.74e+46, b: -9.54, Ea: 5.837e+04} - {P: 9.869 atm, A: 3.96e+24, b: -3.58, Ea: 4.374e+04} - {P: 98.69 atm, A: 7.04e+36, b: -6.61, Ea: 5.55e+04} - {P: 98.69 atm, A: 3.5e+19, b: -1.89, Ea: 4.258e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING - equation: CH3COCH2 + HO2 <=> CH3COCH2O + OH # Reaction 1421 rate-constant: {A: 8.05e+17, b: -1.503, Ea: 4820.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SP !\Ref: FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING - equation: CH3COCH2 + HO2 <=> C3KET21 # Reaction 1422 rate-constant: {A: 1.82e+40, b: -8.906, Ea: 8120.0} note: '\Author: SP !\Ref: FROM C3H5-A+HO2, 10 ATM RATE KUKKADAPU1.LLNL.GOV !\Comment: WARNING' - equation: CH3COCH2 + CH3O2 <=> CH3COCH2O + CH3O # Reaction 1423 rate-constant: {A: 1.205e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WJP !\Comment: WARNING' - equation: CH3COCH2 + O2 <=> CH3COCH2O2 # Reaction 1424 rate-constant: {A: 1.2e+11, b: 0.0, Ea: -1100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: CH2O + CH3COCH2O2 <=> HCO + C3KET21 # Reaction 1425 rate-constant: {A: 1.288e+11, b: 0.0, Ea: 9000.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: HO2 + CH3COCH2O2 <=> C3KET21 + O2 # Reaction 1426 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: C2H3 + HCO <=> C2H3CHO # Reaction 1427 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CH3COCH3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H3CHO ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: C2H3CHO + H <=> C2H3CO + H2 # Reaction 1428 rate-constant: {A: 6.9e+05, b: 2.4, Ea: 1905.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING - equation: C2H3CHO + O <=> C2H3CO + OH # Reaction 1429 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING' - equation: C2H3CHO + OH <=> C2H3CO + H2O # Reaction 1430 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHO + O2 <=> C2H3CO + HO2 # Reaction 1431 rate-constant: {A: 9.0e+12, b: 0.5, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHO + HO2 <=> C2H3CO + H2O2 # Reaction 1432 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING' - equation: C2H3CHO + CH3 <=> C2H3CO + CH4 # Reaction 1433 rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.0} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING' - equation: C2H3CHO + C2H3 <=> C2H3CO + C2H4 # Reaction 1434 rate-constant: {A: 1.74e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE. !\Comment: WARNING' - equation: C2H3CHO + CH3O <=> C2H3CO + CH3OH # Reaction 1435 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+CH3O !\Comment: WARNING' - equation: C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H # Reaction 1436 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING' - equation: C2H3 + CO <=> C2H3CO # Reaction 1437 rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4810.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING - equation: C2H5COCH2 + HO2 <=> NC4KET21 # Reaction 1438 rate-constant: {A: 1.82e+40, b: -8.906, Ea: 8120.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H3CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H5COCH2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: ! !FROM C3H5-A+HO2, 10 ATM RATE KUKKADAPU1.LLNL.GOV !\Comment: WARNING - equation: C2H5COCH2 + HO2 => CH2O + OH + C2H5CO # Reaction 1439 rate-constant: {A: 8.05e+17, b: -1.503, Ea: 4820.0} note: '\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING' - equation: NC3H7COCH2 + HO2 <=> NC5KET21 # Reaction 1440 rate-constant: {A: 1.82e+40, b: -8.906, Ea: 8120.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H5COCH2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC3H7COCH2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: ! !FROM C3H5-A+HO2, 10 ATM RATE KUKKADAPU1.LLNL.GOV !\Comment: WARNING - equation: NC3H7COCH2 + HO2 => CH2O + OH + NC3H7CO # Reaction 1441 rate-constant: {A: 8.05e+17, b: -1.503, Ea: 4820.0} note: '\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING' - equation: C6Y2-1J + HO2 <=> C6KET21 # Reaction 1442 rate-constant: {A: 1.82e+40, b: -8.906, Ea: 8120.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC3H7COCH2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6Y2-1J ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: SP !\Ref: ! !FROM C3H5-A+HO2, 10 ATM RATE KUKKADAPU1.LLNL.GOV !\Comment: WARNING - equation: C6Y2-1J + HO2 => CH2O + OH + PC4H9CO # Reaction 1443 rate-constant: {A: 8.05e+17, b: -1.503, Ea: 4820.0} note: '\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING' - equation: CH2CH2CHO + H <=> C2H5CHO # Reaction 1444 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6Y2-1J ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H5CHO ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H5CHO <=> H + CH3CHCHO # Reaction 1445 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.31e+59, b: -13.73, Ea: 1.10141e+05} - {P: 0.1 atm, A: 1.16e+58, b: -13.09, Ea: 1.11963e+05} - {P: 1.0 atm, A: 9.59e+53, b: -11.63, Ea: 1.12202e+05} - {P: 2.0 atm, A: 9.5e+51, b: -10.97, Ea: 1.11761e+05} - {P: 5.0 atm, A: 5.0e+48, b: -9.94, Ea: 1.10699e+05} - {P: 10.0 atm, A: 5.47e+45, b: -9.03, Ea: 1.095e+05} - {P: 20.0 atm, A: 2.47e+42, b: -8.02, Ea: 1.07958e+05} - {P: 100.0 atm, A: 4.3e+33, b: -5.44, Ea: 1.03294e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO (+M) <=> HCO + C2H5 (+M) # Reaction 1446 type: falloff low-P-rate-constant: {A: 2.87e+84, b: -18.6, Ea: 1.0106e+05} high-P-rate-constant: {A: 1.3e+26, b: -3.0, Ea: 8.64059e+04} Troe: {A: 2.491e-03, T3: 376.8, T1: 6.089, T2: 4632.0} note: '\Author: SP !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: C2H5CHO (+M) <=> CH3 + CH2CHO (+M) # Reaction 1447 type: falloff low-P-rate-constant: {A: 1.26e+87, b: -19.4, Ea: 1.0128e+05} high-P-rate-constant: {A: 1.16e+25, b: -2.8, Ea: 8.57182e+04} Troe: {A: 2.491e-03, T3: 372.5, T1: 6.089, T2: 5252.0} note: '\Author: SP !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: C2H5CHO <=> H + C2H5CO # Reaction 1448 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.56e+63, b: -14.61, Ea: 1.09466e+05} - {P: 0.1 atm, A: 9.89e+60, b: -13.66, Ea: 1.10729e+05} - {P: 1.0 atm, A: 6.7e+55, b: -11.91, Ea: 1.10241e+05} - {P: 2.0 atm, A: 3.26e+53, b: -11.17, Ea: 1.09556e+05} - {P: 5.0 atm, A: 7.2e+49, b: -10.04, Ea: 1.0817e+05} - {P: 10.0 atm, A: 4.48e+46, b: -9.07, Ea: 1.06742e+05} - {P: 20.0 atm, A: 1.3e+43, b: -8.02, Ea: 1.04999e+05} - {P: 100.0 atm, A: 1.6e+34, b: -5.4, Ea: 1.00067e+05} note: '\Author: SP !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: C2H5CHO + H <=> C2H5CO + H2 # Reaction 1449 rate-constant: {A: 8.46e+05, b: 2.3, Ea: 1545.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SP !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING - equation: C2H5CHO + H <=> CH3CHCHO + H2 # Reaction 1450 rate-constant: {A: 2.15e+06, b: 2.29, Ea: 2880.0} note: '\Author: SP !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286 !\Comment: WARNING' - equation: C2H5CHO + H <=> CH2CH2CHO + H2 # Reaction 1451 rate-constant: {A: 2.63e+05, b: 2.69, Ea: 6450.0} note: '\Author: SP !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286 !\Comment: WARNING' - equation: C2H5CHO + O <=> C2H5CO + OH # Reaction 1452 rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1800.0} note: '\Author: SP !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING' - equation: C2H5CHO + O <=> CH3CHCHO + OH # Reaction 1453 rate-constant: {A: 1.444e+11, b: 0.23, Ea: 2970.0} note: '\Author: SP !\Ref: ZHANG ET AL. !\Comment: WARNING' - equation: C2H5CHO + O <=> CH2CH2CHO + OH # Reaction 1454 rate-constant: {A: 3.71e+06, b: 2.4, Ea: 5505.0} note: '\Author: SP !\Ref: ZHANG ET AL. !\Comment: WARNING' - equation: C2H5CHO + OH <=> C2H5CO + H2O # Reaction 1455 rate-constant: {A: 2.8e+12, b: 0.0, Ea: -709.0} note: '\Author: WARNING !\Ref: S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480. !\Comment: WARNING' - equation: C2H5CHO + OH <=> CH3CHCHO + H2O # Reaction 1456 rate-constant: {A: 236.0, b: 3.15, Ea: -3050.045} note: '\Author: SP !\Ref: ZHANG ET AL. !\Comment: ANALOGY WITH 2-BUTANONE, C.-W. ZHOU, PHYS. CHEM. CHEM. PHYS. 13(2011) 11175-11192.' - equation: C2H5CHO + OH <=> CH2CH2CHO + H2O # Reaction 1457 rate-constant: {A: 5.25e+09, b: 0.97, Ea: 1590.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3 <=> C2H5CO + CH4 # Reaction 1458 rate-constant: {A: 2.99, b: 3.6, Ea: 4338.0} note: '\Author: SP !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: C2H5CHO + CH3 <=> CH3CHCHO + CH4 # Reaction 1459 rate-constant: {A: 0.616, b: 3.6, Ea: 6581.0} note: '\Author: SP !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: C2H5CHO + CH3 <=> CH2CH2CHO + CH4 # Reaction 1460 rate-constant: {A: 0.105, b: 4.0, Ea: 9253.0} note: '\Author: SP !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: C2H5CHO + HO2 <=> CH2CH2CHO + H2O2 # Reaction 1461 rate-constant: {A: 40.8, b: 3.59, Ea: 1.72e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + HO2 <=> CH3CHCHO + H2O2 # Reaction 1462 rate-constant: {A: 0.202, b: 3.82, Ea: 9348.83} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + HO2 <=> C2H5CO + H2O2 # Reaction 1463 rate-constant: {A: 4.1e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + O2 <=> C2H5CO + HO2 # Reaction 1464 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} note: '\Author: SP !\Ref: ANALOGY TO CH3CHO !\Comment: WARNING' - equation: C2H5CHO + C2H5 <=> C2H5CO + C2H6 # Reaction 1465 rate-constant: {A: 7.36e+04, b: 2.0, Ea: 5917.09} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5 <=> CH3CHCHO + C2H6 # Reaction 1466 rate-constant: {A: 3.0e+10, b: 0.0, Ea: 8600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5 <=> CH2CH2CHO + C2H6 # Reaction 1467 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3O <=> C2H5CO + CH3OH # Reaction 1468 duplicate: true rate-constant: {A: 1.69e+05, b: 2.0438, Ea: 2353.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3O <=> C2H5CO + CH3OH # Reaction 1469 duplicate: true rate-constant: {A: 9620.0, b: 2.5005, Ea: 158.95} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5O <=> C2H5CO + C2H5OH # Reaction 1470 duplicate: true rate-constant: {A: 1.69e+05, b: 2.0438, Ea: 2353.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5O <=> C2H5CO + C2H5OH # Reaction 1471 duplicate: true rate-constant: {A: 9620.0, b: 2.5005, Ea: 158.95} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H # Reaction 1472 duplicate: true rate-constant: {A: 1.9158, b: 3.6426, Ea: 5641.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H # Reaction 1473 duplicate: true rate-constant: {A: 9.81e-04, b: 4.3201, Ea: 2636.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5CO3 <=> C2H5CO + C2H5CO3H # Reaction 1474 duplicate: true rate-constant: {A: 1.9158, b: 3.6426, Ea: 5641.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5CO3 <=> C2H5CO + C2H5CO3H # Reaction 1475 duplicate: true rate-constant: {A: 9.81e-04, b: 4.3201, Ea: 2636.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + C2H5CO3 <=> CH3CO + C2H5CO3H # Reaction 1476 duplicate: true rate-constant: {A: 1.9158, b: 3.6426, Ea: 5641.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + C2H5CO3 <=> CH3CO + C2H5CO3H # Reaction 1477 duplicate: true rate-constant: {A: 9.81e-04, b: 4.3201, Ea: 2636.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3O <=> CH3CHCHO + CH3OH # Reaction 1478 rate-constant: {A: 1.02e+12, b: 0.0, Ea: 2979.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3O <=> CH2CH2CHO + CH3OH # Reaction 1479 rate-constant: {A: 2.41e+12, b: 0.0, Ea: 7090.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H # Reaction 1480 rate-constant: {A: 3.72e-05, b: 5.0, Ea: 3504.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H5O2 <=> C2H5O2H + C2H5CO # Reaction 1481 rate-constant: {A: 3.72e-05, b: 5.0, Ea: 4804.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + C2H3 <=> C2H5CO + C2H4 # Reaction 1482 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: C2H5CHO + NC3H7 <=> C2H5CO + C3H8 # Reaction 1483 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: C2H5CHO + IC3H7 <=> C2H5CO + C3H8 # Reaction 1484 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: C2H5CO + O2 <=> C2H5CO3 # Reaction 1485 rate-constant: {A: 3.15e+59, b: -15.3, Ea: 1.4e+04} note: |- C2H5CHO+C3H5-A<=>C2H5CO+C3H6 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H5CO3 <=> QCH3CHCO3H # Reaction 1486 rate-constant: {A: 2.79e+42, b: -10.1, Ea: 3.91082e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CO3 <=> QCH2CH2CO3H # Reaction 1487 rate-constant: {A: 7.15, b: 3.12, Ea: 1.934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CHCO3H <=> CH3CHCO + HO2 # Reaction 1488 rate-constant: {A: 1.27e-15, b: 8.78, Ea: 9266.54} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CHCO3H <=> CH3#CHCOO# + OH # Reaction 1489 rate-constant: {A: 3.34e+14, b: -0.746, Ea: 1.30738e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH2CH2CO3H <=> cCH2COOCH2# + OH # Reaction 1490 rate-constant: {A: 3.96e+25, b: -5.29, Ea: 2.90028e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CO3 <=> CH3CHCO + HO2 # Reaction 1491 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.3e+90, b: -26.391, Ea: 5.7898e+04} - {P: 0.1 atm, A: 1.05e+52, b: -14.563, Ea: 4.2301e+04} - {P: 1.0 atm, A: 9.64e+64, b: -17.7, Ea: 4.9e+04} - {P: 1.0 atm, A: 1.59e+54, b: -14.8, Ea: 4.3e+04} - {P: 10.0 atm, A: 3.74e+69, b: -18.4, Ea: 5.29e+04} - {P: 10.0 atm, A: 4.87e+55, b: -14.6, Ea: 4.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CO3 + HO2 <=> C2H5CO3H + O2 # Reaction 1492 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CO3H <=> C2H5CO2 + OH # Reaction 1493 rate-constant: {A: 5.01e+14, b: 0.0, Ea: 4.015e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CO2 + M <=> C2H5 + CO2 + M # Reaction 1494 type: three-body rate-constant: {A: 4.4e+15, b: 0.0, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CHCO3H + O2 <=> CH3CH(OO)CO3H # Reaction 1495 rate-constant: {A: 6.65e+22, b: -3.28, Ea: 2694.88} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CO3H => cCH2OCH#CO3H + OH # Reaction 1496 rate-constant: {A: 2.87e+29, b: -6.03, Ea: 4.90954e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: cCH2OCH#CO3H => C2H3O1-2 + CO2 + OH # Reaction 1497 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CO3H <=> CH2CH(OOH)CO3H # Reaction 1498 rate-constant: {A: 7.45e+08, b: -0.201, Ea: 3.18605e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CO3H => KCH3COCO3H + OH # Reaction 1499 rate-constant: {A: 1.29e+15, b: -1.92, Ea: 3.5845e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CO3H <=> CH3CH(OOH)CO3 # Reaction 1500 rate-constant: {A: 8.35e+10, b: -0.557, Ea: 1.93347e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OOH)CO3 => cCH2OCH#CO3H + OH # Reaction 1501 rate-constant: {A: 8.89e+30, b: -5.73, Ea: 4.18277e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OOH)CO3 => KCH3COCO3H + OH # Reaction 1502 rate-constant: {A: 2.04e+09, b: 0.515, Ea: 2.32465e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OOH)CO3 <=> CH2CH(OOH)CO3H # Reaction 1503 rate-constant: {A: 1.98e+16, b: -1.63, Ea: 2.5974e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH(OOH)CO3H => cCH2OCH#CO3H + OH # Reaction 1504 rate-constant: {A: 6.12e+15, b: -1.06, Ea: 1.64864e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: KCH3COCO3H => CH3CO + CO2 + OH # Reaction 1505 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH2CH2CO3H + O2 <=> O2CH2CH2CO3H # Reaction 1506 rate-constant: {A: 1.46e+18, b: -1.85, Ea: 1005.84} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2CH2CH2CO3H => HO2CH2CH2CO3 # Reaction 1507 rate-constant: {A: 1.95e+09, b: 0.0, Ea: 1.27168e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2CH2CH2CO3H => cCH2OCH#CO3H + OH # Reaction 1508 rate-constant: {A: 1.72e+05, b: 1.6, Ea: 2.58824e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHCHO + O2 <=> CH3CH(OO)CHO # Reaction 1509 rate-constant: {A: 9.1e+50, b: -12.2, Ea: 1.563e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CHO <=> QCH2CH(OOH)CHO # Reaction 1510 rate-constant: {A: 1.0, b: 2.934, Ea: 2.5846957e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CHO <=> QCH3CH(OOH)CO # Reaction 1511 rate-constant: {A: 3.329e+04, b: 1.555, Ea: 1.3271196e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CHO <=> C2H3CHO + HO2 # Reaction 1512 rate-constant: {A: 6.4e+25, b: -4.02, Ea: 3.49139e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CHO <=> CH3CHCO + HO2 # Reaction 1513 rate-constant: {A: 2.13e+25, b: -4.02, Ea: 3.49139e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CH(OOH)CO <=> CH3CHCO + HO2 # Reaction 1514 rate-constant: {A: 2.452e+14, b: -0.679, Ea: 2.4207971e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CH(OOH)CO => CO + CH3CHO + OH # Reaction 1515 rate-constant: {A: 1.494e+13, b: 0.153, Ea: 1.0143214e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH2CH(OOH)CHO <=> C2H3CHO + HO2 # Reaction 1516 rate-constant: {A: 5.923e+14, b: -0.714, Ea: 9134.807} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CH(OOH)CO <=> CH3#CHCOO# + OH # Reaction 1517 rate-constant: {A: 1.873e+13, b: -0.533, Ea: 2.7354364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH2CH(OOH)CHO <=> CYC2H3OCHO + OH # Reaction 1518 rate-constant: {A: 1.573e+14, b: -0.534, Ea: 1.483154e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH(OO)CHO => CO + CH3CHO + OH # Reaction 1519 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 2.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHCHO + HO2 => CO + CH3CHO + H2O # Reaction 1520 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHCHO + HO2 => HCO + CH3CHO + OH # Reaction 1521 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH3CH(OOH)CO + O2 <=> CH3CH(OOH)CO3 # Reaction 1522 rate-constant: {A: 6.87e+25, b: -4.35, Ea: 4019.75} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QCH2CH(OOH)CHO + O2 <=> O2CH2CH(OOH)CHO # Reaction 1523 rate-constant: {A: 6.87e+25, b: -4.35, Ea: 4019.75} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2CH2CH(OOH)CHO => KHO2CH2COCHO + OH # Reaction 1524 rate-constant: {A: 2.04e+09, b: 0.515, Ea: 2.32465e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: KHO2CH2COCHO => CH2O + CO + HCO + OH # Reaction 1525 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2CH2CH(OOH)CHO <=> HO2CH2CH(OOH)CO # Reaction 1526 rate-constant: {A: 1.98e+16, b: -1.63, Ea: 2.5974e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2CH(OOH)CO => HO2CH2cCHOCO# + OH # Reaction 1527 rate-constant: {A: 6.12e+15, b: -1.06, Ea: 1.64864e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2CH(OO)CHO <=> O2CH2CH(OOH)CHO # Reaction 1528 rate-constant: {A: 8.35e+10, b: -0.557, Ea: 1.93347e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2CH(OO)CHO => HCOCH(OOH)CHO + OH # Reaction 1529 rate-constant: {A: 1.95e+10, b: 0.154, Ea: 2.5612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2CH(OO)CHO <=> HO2CH2CH(OOH)CO # Reaction 1530 rate-constant: {A: 7.45e+08, b: -0.201, Ea: 3.18605e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCOCH(OOH)CHO => HCO + HCO + HCO + OH # Reaction 1531 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2cCHOCO# => CH2O + HCO + CO + OH # Reaction 1532 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2CHO + O2 <=> O2CH2CH2CHO # Reaction 1533 rate-constant: {A: 2.07e+16, b: -1.3, Ea: 803.419} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2CH2CH2CHO <=> QHO2CH2CH2CO # Reaction 1534 rate-constant: {A: 2.86e+16, b: -1.67, Ea: 1.221e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: C3H6CHO-2O2<=>C3H6COQ2' - equation: QHO2CH2CH2CO => CO + CH3CHO + OH # Reaction 1535 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.36e+17, b: -2.95, Ea: 8100.0} - {P: 0.1 atm, A: 2.38e+18, b: -2.95, Ea: 8100.0} - {P: 1.0 atm, A: 2.51e+19, b: -2.95, Ea: 8110.0} - {P: 10.0 atm, A: 4.16e+20, b: -3.02, Ea: 8240.0} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: QHO2CH2CH2CO <=> C2H3CHO + HO2 # Reaction 1536 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.12e+07, b: -3.76, Ea: 2.168e+04} - {P: 0.1 atm, A: 1.1e+08, b: -3.76, Ea: 2.168e+04} - {P: 1.0 atm, A: 9.2e+08, b: -3.73, Ea: 2.163e+04} - {P: 10.0 atm, A: 2.09e+09, b: -3.55, Ea: 2.122e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: O2CH2CH2CHO <=> QHO2CH2CHCHO # Reaction 1537 rate-constant: {A: 2.79e+42, b: -10.1, Ea: 3.91082e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QHO2CH2CHCHO <=> CYC2H3OCHO + OH # Reaction 1538 rate-constant: {A: 1.05e+10, b: 0.68, Ea: 1.6964e+04} note: '\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: WARNING' - equation: CYC2H3OCHO + OH => H2O + CH2CO + HCO # Reaction 1539 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CYC2H3OCHO + HO2 => H2O2 + CH2CO + HCO # Reaction 1540 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: QHO2CH2CHCHO <=> C2H3CHO + HO2 # Reaction 1541 rate-constant: {A: 1.27e-15, b: 8.78, Ea: 9266.54} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QHO2CH2CH2CO + O2 <=> HO2CH2CH2CO3 # Reaction 1542 rate-constant: {A: 1.46e+18, b: -1.85, Ea: 1005.84} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2CH2CH2CO3 => KCHOCH2CO3H + OH # Reaction 1543 rate-constant: {A: 1.67e+05, b: 1.48, Ea: 1.62379e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: KCHOCH2CO3H => CH2CHO + CO2 + OH # Reaction 1544 rate-constant: {A: 2.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: QHO2CH2CHCHO + O2 <=> HO2CH2CH(OO)CHO # Reaction 1545 rate-constant: {A: 6.65e+22, b: -3.28, Ea: 2694.88} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CO <=> C2H5 + CO # Reaction 1546 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 2.71e+04, b: 2.24, Ea: 5.79e+04} - {P: 0.0009869 atm, A: 7.5e+19, b: -3.79, Ea: 1.31e+04} - {P: 0.009869 atm, A: 1.03e+34, b: -8.02, Ea: 1.722e+04} - {P: 0.009869 atm, A: 2.96e+32, b: -6.92, Ea: 2.442e+04} - {P: 0.09869 atm, A: 2.12e+34, b: -7.75, Ea: 1.77e+04} - {P: 0.09869 atm, A: 3.76e+38, b: -8.36, Ea: 2.869e+04} - {P: 0.9869 atm, A: 5.84e+33, b: -7.2, Ea: 1.818e+04} - {P: 0.9869 atm, A: 1.53e+61, b: -14.6, Ea: 4.322e+04} - {P: 9.869 atm, A: 5.82e+31, b: -6.2, Ea: 1.847e+04} - {P: 9.869 atm, A: 1.39e+151, b: -40.33, Ea: 9.939e+04} - {P: 98.69 atm, A: 2.8e+12, b: 0.0, Ea: 1.315e+04} - {P: 98.69 atm, A: 2.22e+37, b: -7.65, Ea: 2.172e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: SP\ REF !\Ref: WARNING !\Comment: WARNING - equation: C3H6O3 => 3 CH2O # Reaction 1547 rate-constant: {A: 3.58e+12, b: 0.0, Ea: 3.693833e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H5CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C3H6O3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: UNDEFINED ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6O3 + OH => H2O + 2 CH2O + HCO # Reaction 1548 rate-constant: {A: 8.19e+12, b: 0.0, Ea: 460.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O3 + H => H2 + 2 CH2O + HCO # Reaction 1549 rate-constant: {A: 1.722e+08, b: 1.9, Ea: 6748.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O3 + O => OH + 2 CH2O + HCO # Reaction 1550 rate-constant: {A: 5.43e+13, b: 0.0, Ea: 7080.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O3 + HO2 => H2O2 + 2 CH2O + HCO # Reaction 1551 rate-constant: {A: 1.233e+04, b: 2.5, Ea: 1.421e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O3 + O2 => HO2 + 2 CH2O + HCO # Reaction 1552 rate-constant: {A: 3.69e+06, b: 3.0, Ea: 5.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6O3 + CH3 => CH4 + 2 CH2O + HCO # Reaction 1553 rate-constant: {A: 1.091e-06, b: 5.42, Ea: 4998.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8OOH1-3 => OH + CH2O + C3H6 # Reaction 1554 rate-constant: {A: 1.23e+09, b: 1.3, Ea: 2.49e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C3H6O3 ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C3 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C4 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H10 \MECHCOMMENTS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31 / 07 / 2015 \MECHCOMMENTS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION \MECHCOMMENTS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS? \MECHCOMMENTS: THESE REACTIONS HAVE BEEN STORED IN THE C4H8-1 / 2 CHEMISTRY ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO(FROM KUIWEN'S MECH) !\Comment: WARNING - equation: C4H8OOH2-4 => OH + CH3CHO + C2H4 # Reaction 1555 rate-constant: {A: 3.08e+08, b: 1.5, Ea: 2.35e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H10 (+M) <=> C2H5 + C2H5 (+M) # Reaction 1556 type: falloff low-P-rate-constant: {A: 4.72e+18, b: 0.0, Ea: 4.9578e+04} high-P-rate-constant: {A: 1.355e+37, b: -6.036, Ea: 9.2929e+04} Troe: {A: 0.07998, T3: 1.0e-20, T1: 3.243e+04, T2: 4858.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING - equation: C4H10 (+M) <=> NC3H7 + CH3 (+M) # Reaction 1557 type: falloff low-P-rate-constant: {A: 5.34e+17, b: 0.0, Ea: 4.2959e+04} high-P-rate-constant: {A: 6.6e+52, b: -10.626, Ea: 1.0033e+05} Troe: {A: 0.09502, T3: 1.0e-20, T1: 5348.0, T2: 4326.0} note: '\Author: WARNING !\Ref: BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING' - equation: C4H10 <=> PC4H9 + H # Reaction 1558 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.45e+90, b: -21.91, Ea: 1.40564e+05} - {P: 0.1 atm, A: 4.63e+76, b: -17.64, Ea: 1.34669e+05} - {P: 1.0 atm, A: 4.94e+58, b: -12.32, Ea: 1.25435e+05} - {P: 10.0 atm, A: 4.8e+40, b: -7.06, Ea: 1.15302e+05} - {P: 100.0 atm, A: 1.49e+27, b: -3.15, Ea: 1.07323e+05} note: '\Author: WARNING !\Ref: ESTIMATE FROM RECOMBINATION(1E14 0 0) !\Comment: WARNING' - equation: C4H10 <=> SC4H9 + H # Reaction 1559 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.1e+88, b: -21.24, Ea: 1.36355e+05} - {P: 0.1 atm, A: 4.34e+73, b: -16.76, Ea: 1.2959e+05} - {P: 1.0 atm, A: 7.39e+55, b: -11.52, Ea: 1.20199e+05} - {P: 10.0 atm, A: 8.52e+38, b: -6.58, Ea: 1.10556e+05} - {P: 100.0 atm, A: 5.4e+26, b: -3.05, Ea: 1.03313e+05} note: '\Author: WARNING !\Ref: ESTIMATE FROM RECOMBINATION(1E14 0 0) !\Comment: WARNING' - equation: C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2 # Reaction 1560 rate-constant: {A: 1.744e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING - equation: C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2 # Reaction 1561 rate-constant: {A: 1.744e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2 # Reaction 1562 rate-constant: {A: 3.433e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2 # Reaction 1563 rate-constant: {A: 3.433e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2 # Reaction 1564 rate-constant: {A: 1.744e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2 # Reaction 1565 rate-constant: {A: 3.433e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H10 + H <=> PC4H9 + H2 # Reaction 1566 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_H_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING - equation: C4H10 + O2 <=> PC4H9 + HO2 # Reaction 1567 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 5.234e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\Comment: WARNING' - equation: C4H10 + O <=> PC4H9 + OH # Reaction 1568 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705(1983) !\Comment: WARNING' - equation: C4H10 + OH <=> PC4H9 + H2O # Reaction 1569 rate-constant: {A: 1.054e+10, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: DROEGE, A. T. AND TULLY, F. P. !\Comment: WARNING' - equation: C4H10 + HO2 <=> PC4H9 + H2O2 # Reaction 1570 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: C4H10 + CH3 <=> PC4H9 + CH4 # Reaction 1571 rate-constant: {A: 34.5, b: 3.44, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + CH3O <=> PC4H9 + CH3OH # Reaction 1572 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING' - equation: C4H10 + C2H5 <=> PC4H9 + C2H6 # Reaction 1573 rate-constant: {A: 1.58e+11, b: 0.0, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING' - equation: C4H10 + C2H3 <=> PC4H9 + C2H4 # Reaction 1574 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174(1978) !\Comment: WARNING' - equation: C4H10 + C2H5O <=> PC4H9 + C2H5OH # Reaction 1575 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: ANOLOGY TO CH3O !\Comment: WARNING' - equation: C4H10 + C3H5-A <=> PC4H9 + C3H6 # Reaction 1576 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING' - equation: C4H10 + NC3H7O2 <=> PC4H9 + NC3H7O2H # Reaction 1577 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + IC3H7O2 <=> PC4H9 + IC3H7O2H # Reaction 1578 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + PC4H9 <=> SC4H9 + C4H10 # Reaction 1579 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING' - equation: C4H10 + PC4H9O2 <=> PC4H9 + PC4H9O2H # Reaction 1580 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + SC4H9O2 <=> PC4H9 + SC4H9O2H # Reaction 1581 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + IC4H9O2 <=> PC4H9 + IC4H9O2H # Reaction 1582 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + TC4H9O2 <=> PC4H9 + TC4H9O2H # Reaction 1583 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + H <=> SC4H9 + H2 # Reaction 1584 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: C4H10 + O2 <=> SC4H9 + HO2 # Reaction 1585 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.98e+04} note: '\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING' - equation: C4H10 + O <=> SC4H9 + OH # Reaction 1586 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705(1983) !\Comment: WARNING' - equation: C4H10 + OH <=> SC4H9 + H2O # Reaction 1587 rate-constant: {A: 9.34e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: DROEGE, A. T. AND TULLY, F. P. !\Comment: WARNING' - equation: C4H10 + HO2 <=> SC4H9 + H2O2 # Reaction 1588 rate-constant: {A: 126.4, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING' - equation: C4H10 + CH3 <=> SC4H9 + CH4 # Reaction 1589 rate-constant: {A: 3.02, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: C4H10 + CH3O <=> SC4H9 + CH3OH # Reaction 1590 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING' - equation: C4H10 + C2H5 <=> SC4H9 + C2H6 # Reaction 1591 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING' - equation: C4H10 + C2H3 <=> SC4H9 + C2H4 # Reaction 1592 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174(1978) !\Comment: WARNING' - equation: C4H10 + C2H5O <=> SC4H9 + C2H5OH # Reaction 1593 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: ANOLOGY TO CH3O !\Comment: WARNING' - equation: C4H10 + C3H5-A <=> SC4H9 + C3H6 # Reaction 1594 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 1.64e+04} note: '\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING' - equation: C4H10 + NC3H7O2 <=> SC4H9 + NC3H7O2H # Reaction 1595 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + IC3H7O2 <=> SC4H9 + IC3H7O2H # Reaction 1596 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + PC4H9O2 <=> SC4H9 + PC4H9O2H # Reaction 1597 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + SC4H9O2 <=> SC4H9 + SC4H9O2H # Reaction 1598 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + IC4H9O2 <=> SC4H9 + IC4H9O2H # Reaction 1599 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + TC4H9O2 <=> SC4H9 + TC4H9O2H # Reaction 1600 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: C4H10 + CH3O2 <=> PC4H9 + CH3O2H # Reaction 1601 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: C4H10 + CH3O2 <=> SC4H9 + CH3O2H # Reaction 1602 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + C2H5O2 <=> PC4H9 + C2H5O2H # Reaction 1603 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: C4H10 + C2H5O2 <=> SC4H9 + C2H5O2H # Reaction 1604 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + CH3CO3 <=> CH3CO3H + PC4H9 # Reaction 1605 rate-constant: {A: 20.8, b: 3.59, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + CH3CO3 <=> CH3CO3H + SC4H9 # Reaction 1606 rate-constant: {A: 126.0, b: 3.37, Ea: 8720.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + O2CHO <=> PC4H9 + HO2CHO # Reaction 1607 rate-constant: {A: 20.8, b: 3.59, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + O2CHO <=> SC4H9 + HO2CHO # Reaction 1608 rate-constant: {A: 126.0, b: 3.37, Ea: 8720.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8OOH1-2O2 <=> C4H72-1OOH + HO2 # Reaction 1609 rate-constant: {A: 2.54e+10, b: 0.804, Ea: 3.00985e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>ALKENEKHP+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING - equation: C4H8OOH1-3O2 <=> C4H71-4OOH + HO2 # Reaction 1610 rate-constant: {A: 5.13e+09, b: 1.0, Ea: 3.04e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-3O2 <=> C4H72-1OOH + HO2 # Reaction 1611 rate-constant: {A: 2.54e+10, b: 0.804, Ea: 3.00985e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-4O2 <=> C4H71-4OOH + HO2 # Reaction 1612 rate-constant: {A: 1.44e+07, b: 1.38, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-3O2 <=> C4H71-3OOH + HO2 # Reaction 1613 rate-constant: {A: 5.13e+09, b: 1.0, Ea: 3.04e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-4O2 <=> C4H71-3OOH + HO2 # Reaction 1614 rate-constant: {A: 1.44e+07, b: 1.38, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-2O2 <=> C4H71-3,4OOH # Reaction 1615 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>POOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING - equation: C4H8OOH1-2O2 <=> C4H72-3,4OOH # Reaction 1616 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-2O2 <=> NC4KET12 + OH # Reaction 1617 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-3O2 <=> C4H71-2,4OOH # Reaction 1618 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-3O2 <=> C4H72-1,3OOH # Reaction 1619 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-3O2 <=> NC4KET13 + OH # Reaction 1620 rate-constant: {A: 1.09e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-4O2 <=> C4H72-1,4OOH # Reaction 1621 duplicate: true rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-4O2 <=> C4H72-1,4OOH # Reaction 1622 duplicate: true rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH1-4O2 <=> NC4KET14 + OH # Reaction 1623 rate-constant: {A: 4800.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-1O2 <=> C4H72-3,4OOH # Reaction 1624 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-1O2 <=> C4H71-3,4OOH # Reaction 1625 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-1O2 <=> NC4KET21 + OH # Reaction 1626 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-3O2 <=> C4H71-2,3OOH # Reaction 1627 duplicate: true rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-3O2 <=> C4H71-2,3OOH # Reaction 1628 duplicate: true rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-3O2 <=> NC4KET23 + OH # Reaction 1629 rate-constant: {A: 1.75e+06, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-4O2 <=> C4H71-2,4OOH # Reaction 1630 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-4O2 <=> C4H72-1,3OOH # Reaction 1631 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H8OOH2-4O2 <=> NC4KET24 + OH # Reaction 1632 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: PC4H9 + HO2 <=> PC4H9O + OH # Reaction 1633 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: CH3O2 + PC4H9 <=> CH3O + PC4H9O # Reaction 1634 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9 + HO2 <=> SC4H9O + OH # Reaction 1635 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9 + CH3O2 <=> CH3O + SC4H9O # Reaction 1636 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: C4H71-3,4OOH <=> C4H7O1-3OOH-4 + OH # Reaction 1637 rate-constant: {A: 2.44e+09, b: 0.78, Ea: 1.8e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>RH+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING - equation: C4H71-3,4OOH <=> C4H7O1-4OOH-2 + OH # Reaction 1638 rate-constant: {A: 1.72e+09, b: 0.76, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-3,4OOH <=> C4H7O2-3OOH-1 + OH # Reaction 1639 rate-constant: {A: 6.99e+09, b: 0.815, Ea: 9788.3} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-3,4OOH <=> C4H7O1-3OOH-2 + OH # Reaction 1640 rate-constant: {A: 2.59e+09, b: 0.69, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H71-2,4OOH <=> C4H7O1-2OOH-4 + OH # Reaction 1641 rate-constant: {A: 2.35e+10, b: 0.68, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H71-2,4OOH <=> C4H7O1-4OOH-2 + OH # Reaction 1642 rate-constant: {A: 1.72e+09, b: 0.76, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,3OOH <=> C4H7O1-2OOH-3 + OH # Reaction 1643 rate-constant: {A: 1.71e+09, b: 1.06, Ea: 1.09e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,3OOH <=> C4H7O2-3OOH-1 + OH # Reaction 1644 rate-constant: {A: 6.99e+09, b: 0.815, Ea: 9788.3} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,4OOH <=> C4H7O1-2OOH-4 + OH # Reaction 1645 rate-constant: {A: 1.71e+09, b: 1.06, Ea: 1.09e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,4OOH <=> C4H7O1-3OOH-4 + OH # Reaction 1646 rate-constant: {A: 2.59e+09, b: 0.69, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H71-2,3OOH <=> C4H7O1-2OOH-3 + OH # Reaction 1647 rate-constant: {A: 2.35e+10, b: 0.68, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H71-2,3OOH <=> C4H7O1-3OOH-2 + OH # Reaction 1648 rate-constant: {A: 2.44e+09, b: 0.78, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H71-3,4OOH => C2H4 + OH + HO2CH2CHO # Reaction 1649 rate-constant: {A: 1.23e+09, b: 1.3, Ea: 2.49e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C2H5 + CH3CHO <=> SC4H9O # Reaction 1650 rate-constant: {A: 3.33e+10, b: 0.0, Ea: 6397.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: HENRY J. CURRAN INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING - equation: C4H72-3,4OOH <=> C4H72-1OOH + HO2 # Reaction 1651 rate-constant: {A: 2.568e+11, b: 0.538, Ea: 1.53247e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>RH+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING - equation: C4H71-2,4OOH <=> C4H71-4OOH + HO2 # Reaction 1652 rate-constant: {A: 2.67e+11, b: 0.5, Ea: 1.58e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,3OOH <=> C4H72-1OOH + HO2 # Reaction 1653 rate-constant: {A: 2.568e+11, b: 0.538, Ea: 1.53247e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,3OOH <=> C4H71-3OOH + HO2 # Reaction 1654 rate-constant: {A: 6.03e+09, b: 0.95, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,4OOH <=> C4H71-4OOH + HO2 # Reaction 1655 rate-constant: {A: 2.568e+11, b: 0.538, Ea: 1.53247e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H71-2,3OOH <=> C4H71-3OOH + HO2 # Reaction 1656 rate-constant: {A: 6.03e+09, b: 0.95, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: C4H72-1,4OOH <=> C4H72-1OOH + HO2 # Reaction 1657 rate-constant: {A: 2.67e+11, b: 0.5, Ea: 1.58e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING' - equation: PC4H9 + O2 <=> C4H8-1 + HO2 # Reaction 1658 rate-constant: {A: 0.837, b: 3.59, Ea: 1.196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING - equation: SC4H9 + O2 <=> C4H8-1 + HO2 # Reaction 1659 rate-constant: {A: 0.535, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING' - equation: SC4H9 + O2 <=> C4H8-2 + HO2 # Reaction 1660 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING' - equation: PC4H9 + O2 <=> PC4H9O2 # Reaction 1661 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI !\Comment: WARNING - equation: SC4H9 + O2 <=> SC4H9O2 # Reaction 1662 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: MIYOSHI !\Comment: WARNING' - equation: NC4KET12 => C2H5CHO + HCO + OH # Reaction 1663 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC4KET13 => CH3CHO + CH2CHO + OH # Reaction 1664 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: EA+1.4K,20140430 KWZ' - equation: NC4KET14 => CH2CH2CHO + CH2O + OH # Reaction 1665 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC4KET21 => CH2O + C2H5CO + OH # Reaction 1666 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC4KET23 => CH3CHO + CH3CO + OH # Reaction 1667 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC4KET24 => CH2O + CH3COCH2 + OH # Reaction 1668 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: EA+1K,20140430 KWZ' - equation: PC4H9O2 + H2 <=> PC4H9O2H + H # Reaction 1669 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} note: |- =========================================================================================================== \SUBSPECIES: PC4H9O2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING - equation: PC4H9O2 + HO2 <=> PC4H9O2H + O2 # Reaction 1670 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING' - equation: PC4H9O2 + H2O2 <=> PC4H9O2H + HO2 # Reaction 1671 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\Comment: WARNING' - equation: PC4H9O2 + CH4 <=> PC4H9O2H + CH3 # Reaction 1672 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 2.464e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH4+HO2 !\Comment: WARNING' - equation: PC4H9O2 + CH3OH <=> PC4H9O2H + CH2OH # Reaction 1673 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH3OH+HO2 !\Comment: WARNING' - equation: PC4H9O2 + CH2O <=> PC4H9O2H + HCO # Reaction 1674 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH2O+HO2 !\Comment: WARNING' - equation: PC4H9O2 + C2H6 <=> PC4H9O2H + C2H5 # Reaction 1675 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO # Reaction 1676 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: PC4H9O2 + C2H4 <=> PC4H9O2H + C2H3 # Reaction 1677 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H4+HO2 !\Comment: WARNING' - equation: PC4H9O2 + C3H6 <=> PC4H9O2H + C3H5-A # Reaction 1678 rate-constant: {A: 0.0535, b: 4.207, Ea: 1.32881e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING' - equation: PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO # Reaction 1679 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 9500.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + C2H3CHO <=> PC4H9O2H + C2H3CO # Reaction 1680 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7 # Reaction 1681 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7 # Reaction 1682 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\Comment: WARNING' - equation: PC4H9O2 + CH3 <=> PC4H9O + CH3O # Reaction 1683 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: PC4H9O2 + C2H5 <=> PC4H9O + C2H5O # Reaction 1684 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O # Reaction 1685 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O # Reaction 1686 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O # Reaction 1687 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O # Reaction 1688 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O # Reaction 1689 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2 + C4H71-3 <=> PC4H9O + C4H71-O # Reaction 1690 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9O2H <=> PC4H9O + OH # Reaction 1691 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.25e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: PC4H9O2 + CH3O2 => PC4H9O + CH3O + O2 # Reaction 1692 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: PC4H9O2 + CH3CO3 => PC4H9O + CH3CO2 + O2 # Reaction 1693 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 + C2H5O2 => PC4H9O + C2H5O + O2 # Reaction 1694 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 + NC3H7O2 => PC4H9O + NC3H7O + O2 # Reaction 1695 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 + IC3H7O2 => PC4H9O + IC3H7O + O2 # Reaction 1696 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 + PC4H9O2 => PC4H9O + PC4H9O + O2 # Reaction 1697 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 + SC4H9O2 => PC4H9O + SC4H9O + O2 # Reaction 1698 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 <=> C4H8OOH1-2 # Reaction 1699 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 2.005E+008 1.100 30100.0 - equation: PC4H9O2 <=> C4H8OOH1-3 # Reaction 1700 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 6.798E+006 1.300 18200.0' - equation: PC4H9O2 <=> C4H8OOH1-4 # Reaction 1701 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 4.111E+005 1.500 20000.0' - equation: PC4H9O2 <=> C4H8-1 + HO2 # Reaction 1702 rate-constant: {A: 1.258e+08, b: 1.38, Ea: 2.89e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO !\Comment: WARNING - equation: NC3H7CHO + H <=> PC4H9O # Reaction 1703 rate-constant: {A: 4.7e+09, b: 1.4346938, Ea: 4357.8901} note: |- =========================================================================================================== \ENDSUBSPECIES: PC4H9O2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: PC4H9O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING - equation: NC3H7 + CH2O <=> PC4H9O # Reaction 1704 rate-constant: {A: 5000.0, b: 2.4251635, Ea: 3238.8952} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: PC4H9 + IC3H7O2 <=> PC4H9O + IC3H7O # Reaction 1705 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- =========================================================================================================== \ENDSUBSPECIES: PC4H9O =========================================================================================================== =========================================================================================================== \SUBSPECIES: SC4H9O2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: PC4H9 + NC3H7O2 <=> PC4H9O + NC3H7O # Reaction 1706 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: PC4H9 + SC4H9O2 <=> PC4H9O + SC4H9O # Reaction 1707 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9 + IC3H7O2 <=> SC4H9O + IC3H7O # Reaction 1708 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9 + NC3H7O2 <=> SC4H9O + NC3H7O # Reaction 1709 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + H2 <=> SC4H9O2H + H # Reaction 1710 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING - equation: SC4H9O2 + HO2 <=> SC4H9O2H + O2 # Reaction 1711 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + CH2O <=> SC4H9O2H + HCO # Reaction 1712 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH2O+HO2 !\Comment: WARNING' - equation: SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO # Reaction 1713 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH2O+HO2 !\Comment: WARNING' - equation: SC4H9O2 + C2H6 <=> SC4H9O2H + C2H5 # Reaction 1714 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO # Reaction 1715 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 9500.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + C3H6 <=> SC4H9O2H + C3H5-A # Reaction 1716 rate-constant: {A: 0.0535, b: 4.207, Ea: 1.32881e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING' - equation: SC4H9O2 + C2H4 <=> SC4H9O2H + C2H3 # Reaction 1717 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.043e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H4+HO2 !\Comment: WARNING' - equation: SC4H9O2 + CH3OH <=> SC4H9O2H + CH2OH # Reaction 1718 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH3OH+HO2 !\Comment: WARNING' - equation: SC4H9O2 + C2H3CHO <=> SC4H9O2H + C2H3CO # Reaction 1719 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: SC4H9O2 + CH4 <=> SC4H9O2H + CH3 # Reaction 1720 rate-constant: {A: 1.12e+13, b: 0.0, Ea: 2.464e+04} note: '\Author: WARNING !\Ref: ANALOGY TO CH4+HO2 !\Comment: WARNING' - equation: SC4H9O2 + H2O2 <=> SC4H9O2H + HO2 # Reaction 1721 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\Comment: WARNING' - equation: SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7 # Reaction 1722 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7 # Reaction 1723 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\Comment: WARNING' - equation: SC4H9O2 + CH3O2 => SC4H9O + CH3O + O2 # Reaction 1724 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: SC4H9O2 + CH3CO3 => SC4H9O + CH3CO2 + O2 # Reaction 1725 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + NC3H7O2 => SC4H9O + NC3H7O + O2 # Reaction 1726 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + IC3H7O2 => SC4H9O + IC3H7O + O2 # Reaction 1727 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + SC4H9O2 => SC4H9O + SC4H9O + O2 # Reaction 1728 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + C2H5O2 => SC4H9O + C2H5O + O2 # Reaction 1729 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + CH3 <=> SC4H9O + CH3O # Reaction 1730 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: SC4H9O2 + C2H5 <=> SC4H9O + C2H5O # Reaction 1731 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O # Reaction 1732 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O # Reaction 1733 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O # Reaction 1734 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O # Reaction 1735 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O2 + C4H71-3 <=> SC4H9O + C4H71-O # Reaction 1736 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: SC4H9O + OH <=> SC4H9O2H # Reaction 1737 rate-constant: {A: 1.0e+15, b: -0.8, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING - equation: SC4H9O2 <=> C4H8OOH2-1 # Reaction 1738 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 4.862E+008 1.100 33500.0 - equation: SC4H9O2 <=> C4H8OOH2-3 # Reaction 1739 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 8.580E+008 0.900 29500.0' - equation: SC4H9O2 <=> C4H8OOH2-4 # Reaction 1740 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 4.795E+006 1.400 20800.0' - equation: SC4H9O2 <=> C4H8-1 + HO2 # Reaction 1741 rate-constant: {A: 5.13e+09, b: 1.0, Ea: 3.04e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO !\Comment: WARNING - equation: C4H8OOH1-2 <=> C4H8O1-2 + OH # Reaction 1742 rate-constant: {A: 1.71e+09, b: 1.06, Ea: 1.09e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO(FROM KUIWEN'S MECH) !\Comment: WARNING - equation: C4H8OOH1-3 <=> C4H8O1-3 + OH # Reaction 1743 rate-constant: {A: 2.59e+09, b: 0.69, Ea: 1.6e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H8OOH1-4 <=> C4H8O1-4 + OH # Reaction 1744 rate-constant: {A: 1.72e+08, b: 0.76, Ea: 1.11e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H8OOH2-1 <=> C4H8O1-2 + OH # Reaction 1745 rate-constant: {A: 2.35e+10, b: 0.68, Ea: 1.08e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H8OOH2-3 <=> C4H8O2-3 + OH # Reaction 1746 rate-constant: {A: 4.78e+09, b: 0.79, Ea: 9600.0} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H8OOH2-4 <=> C4H8O1-3 + OH # Reaction 1747 rate-constant: {A: 2.44e+09, b: 0.78, Ea: 1.8e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C2H5COCH3 + H <=> SC4H9O # Reaction 1748 rate-constant: {A: 2.7e+07, b: 1.7563257, Ea: 6206.1519} note: |- =========================================================================================================== \ENDSUBSPECIES: SC4H9O2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: SC4H9O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING - equation: C2H5CHO + CH3 <=> SC4H9O # Reaction 1749 rate-constant: {A: 1.2e+04, b: 2.2838256, Ea: 7978.1023} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C4H8O1-2 + H => C2H5COCH2 + H2 # Reaction 1750 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: SC4H9O =========================================================================================================== =========================================================================================================== \SUBSPECIES: C4_CYC_ETH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: SP !\Ref: WARNING !\Comment: WARNING - equation: C4H8O1-2 + O => C2H5COCH2 + OH # Reaction 1751 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + OH => C2H5COCH2 + H2O # Reaction 1752 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + HO2 => C2H5COCH2 + H2O2 # Reaction 1753 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + CH3 => C2H5COCH2 + CH4 # Reaction 1754 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + CH3O2 => C2H5COCH2 + CH3O2H # Reaction 1755 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + H => C2H3CHO + CH3 + H2 # Reaction 1756 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + O => C2H3CHO + CH3 + OH # Reaction 1757 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + OH => C2H3CHO + CH3 + H2O # Reaction 1758 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + HO2 => C2H3CHO + CH3 + H2O2 # Reaction 1759 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + CH3 => C2H3CHO + CH3 + CH4 # Reaction 1760 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-2 + CH3O2 => C2H3CHO + CH3 + CH3O2H # Reaction 1761 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + H => C3H6 + HCO + H2 # Reaction 1762 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + O => C3H6 + HCO + OH # Reaction 1763 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + OH => C3H6 + HCO + H2O # Reaction 1764 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + HO2 => C3H6 + HCO + H2O2 # Reaction 1765 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + CH3 => C3H6 + HCO + CH4 # Reaction 1766 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + CH3O2 => C3H6 + HCO + CH3O2H # Reaction 1767 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + H => C2H4 + CH3CO + H2 # Reaction 1768 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + O => C2H4 + CH3CO + OH # Reaction 1769 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + OH => C2H4 + CH3CO + H2O # Reaction 1770 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + HO2 => C2H4 + CH3CO + H2O2 # Reaction 1771 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + CH3 => C2H4 + CH3CO + CH4 # Reaction 1772 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-3 + CH3O2 => C2H4 + CH3CO + CH3O2H # Reaction 1773 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-4 + H => CH2CHO + C2H4 + H2 # Reaction 1774 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-4 + O => CH2CHO + C2H4 + OH # Reaction 1775 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-4 + OH => CH2CHO + C2H4 + H2O # Reaction 1776 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-4 + HO2 => CH2CHO + C2H4 + H2O2 # Reaction 1777 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-4 + CH3 => CH2CHO + C2H4 + CH4 # Reaction 1778 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O1-4 + CH3O2 => CH2CHO + C2H4 + CH3O2H # Reaction 1779 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O2-3 + H => CH2CH2COCH3 + H2 # Reaction 1780 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O2-3 + OH => CH2CH2COCH3 + H2O # Reaction 1781 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O2-3 + O => CH2CH2COCH3 + OH # Reaction 1782 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O2-3 + HO2 => CH2CH2COCH3 + H2O2 # Reaction 1783 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O2-3 + CH3O2 => CH2CH2COCH3 + CH3O2H # Reaction 1784 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H8O2-3 + CH3 => CH2CH2COCH3 + CH4 # Reaction 1785 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP !\Ref: WARNING !\Comment: WARNING' - equation: C4H7O12-4 => CH2CHO + C2H4 # Reaction 1786 rate-constant: {A: 5.36e+12, b: -0.08, Ea: 1.079e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: SP ! ! !RATES MODIFIED BY GOUTHAM !\Ref: WARNING !\Comment: WARNING - equation: C4H7O13-4 => C2H4 + CH2CHO # Reaction 1787 rate-constant: {A: 5.36e+12, b: -0.08, Ea: 1.079e+04} note: '\Author: SP ! ! !RATES MODIFIED BY GOUTHAM !\Ref: WARNING !\Comment: WARNING' - equation: C4H7O23-1 => CH3 + C2H3CHO # Reaction 1788 rate-constant: {A: 5.36e+12, b: -0.08, Ea: 1.079e+04} note: '\Author: SP ! ! !RATES MODIFIED BY GOUTHAM !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O2H-I + O2 <=> IC4H8OOH-IO2 # Reaction 1789 rate-constant: {A: 3.44e+16, b: -1.627, Ea: 199.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C4_CYC_ETH =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H10 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: IC4H10 \MECHCOMMENTS: NL: \KINETICS AND THERMO UPDATED AS PART OF IC4 09.09.19 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H8O2H-T + O2 <=> IC4H8OOH-TO2 # Reaction 1790 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H8O2H-I + O2 <=> TC4H8OOH-IO2 # Reaction 1791 rate-constant: {A: 3.44e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9 + O2 <=> IC4H8 + HO2 # Reaction 1792 rate-constant: {A: 0.837, b: 3.59, Ea: 1.196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: NL !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING - equation: TC4H9 + O2 <=> IC4H8 + HO2 # Reaction 1793 rate-constant: {A: 0.535, b: 3.71, Ea: 9322.0} note: '\Author: NL !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING' - equation: IC4H10 (+M) <=> CH3 + IC3H7 (+M) # Reaction 1794 type: falloff low-P-rate-constant: {A: 2.41e+19, b: 0.0, Ea: 5.2576e+04} high-P-rate-constant: {A: 2.52e+31, b: -4.102, Ea: 9.1495e+04} Troe: {A: 0.3662, T3: 815.3, T1: 60.79, T2: 1.0e+20} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING - equation: IC4H10 <=> TC4H9 + H # Reaction 1795 rate-constant: {A: 2.51e+98, b: -23.81, Ea: 1.453e+05} note: '\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING' - equation: IC4H10 <=> IC4H9 + H # Reaction 1796 rate-constant: {A: 9.85e+95, b: -23.11, Ea: 1.476e+05} note: '\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING' - equation: TC4H9O2 + CH4 <=> TC4H9O2H + CH3 # Reaction 1797 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 2.046e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING - equation: TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5 # Reaction 1798 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7 # Reaction 1799 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7 # Reaction 1800 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH # Reaction 1801 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH # Reaction 1802 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH # Reaction 1803 rate-constant: {A: 4.2e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO # Reaction 1804 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO # Reaction 1805 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO # Reaction 1806 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: TC4H9O2 + HO2 <=> TC4H9O2H + O2 # Reaction 1807 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: ESTIMATE? !\Comment: WARNING' - equation: TC4H9O2 + H2O2 <=> TC4H9O2H + HO2 # Reaction 1808 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + CH2O <=> TC4H9O2H + HCO # Reaction 1809 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 9000.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + C2H4 <=> TC4H9O2H + C2H3 # Reaction 1810 rate-constant: {A: 8.59, b: 3.754, Ea: 2.7132e+04} note: '\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: TC4H9O2 + H2 <=> TC4H9O2H + H # Reaction 1811 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} note: '\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING' - equation: TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A # Reaction 1812 rate-constant: {A: 0.0535, b: 4.207, Ea: 1.32881e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING' - equation: IC4H8OOH-IO2 <=> IC4KETII + OH # Reaction 1813 rate-constant: {A: 5.2e+04, b: 1.9, Ea: 1.88e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING - equation: IC4H8OOH-TO2 <=> IC4KETIT + OH # Reaction 1814 rate-constant: {A: 5.5e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING' - equation: IC4H9 + O2 <=> IC4H9O2 # Reaction 1815 rate-constant: {A: 6.86e+16, b: -1.627, Ea: 199.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: TC4H9 + O2 <=> TC4H9O2 # Reaction 1816 rate-constant: {A: 9.752e+11, b: 0.325, Ea: -417.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H10 + CH3 <=> IC4H9 + CH4 # Reaction 1817 rate-constant: {A: 5.4, b: 3.65, Ea: 7146.3} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H10 + H <=> IC4H9 + H2 # Reaction 1818 rate-constant: {A: 1.56e+08, b: 1.943, Ea: 7898.325} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H10 + OH <=> IC4H9 + H2O # Reaction 1819 rate-constant: {A: 6.7e+04, b: 2.665, Ea: -169.0} note: '\Author: WARNING !\Ref: JOE MICHAELS SYMP. PAPER 2008. !\Comment: WARNING' - equation: IC4H10 + C2H5 <=> IC4H9 + C2H6 # Reaction 1820 rate-constant: {A: 1.51e+12, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: ALLARA AND SHAW ANALOG !\Comment: WARNING' - equation: IC4H10 + HO2 <=> IC4H9 + H2O2 # Reaction 1821 rate-constant: {A: 31.2, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: IC4H10 + O <=> IC4H9 + OH # Reaction 1822 rate-constant: {A: 4.046e+07, b: 2.034, Ea: 5136.0} note: '\Author: WARNING !\Ref: NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING' - equation: IC4H10 + CH3O <=> IC4H9 + CH3OH # Reaction 1823 rate-constant: {A: 4.8e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+CH3O !\Comment: WARNING' - equation: IC4H10 + O2 <=> IC4H9 + HO2 # Reaction 1824 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 5.229e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\Comment: WARNING' - equation: IC4H10 + CH3O2 <=> IC4H9 + CH3O2H # Reaction 1825 rate-constant: {A: 2.77, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING' - equation: IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H # Reaction 1826 rate-constant: {A: 2.55e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: SCOTT AND WALKER C&F 129(4) 365--377 2002(*1.5) !\Comment: WARNING' - equation: IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H # Reaction 1827 rate-constant: {A: 2.55e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H # Reaction 1828 rate-constant: {A: 2.55e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H # Reaction 1829 rate-constant: {A: 2.55e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H # Reaction 1830 rate-constant: {A: 2.55e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H # Reaction 1831 rate-constant: {A: 2.55e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + O2CHO <=> IC4H9 + HO2CHO # Reaction 1832 rate-constant: {A: 2.52e+13, b: 0.0, Ea: 2.044e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H # Reaction 1833 rate-constant: {A: 2.25e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H # Reaction 1834 rate-constant: {A: 2.25e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING' - equation: IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H # Reaction 1835 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + H <=> TC4H9 + H2 # Reaction 1836 rate-constant: {A: 5.7e+07, b: 1.849, Ea: 4079.85} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H10 + CH3 <=> TC4H9 + CH4 # Reaction 1837 rate-constant: {A: 3.6, b: 3.46, Ea: 4589.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H10 + OH <=> TC4H9 + H2O # Reaction 1838 rate-constant: {A: 4.85e+06, b: 1.84, Ea: -999.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H10 + C2H5 <=> TC4H9 + C2H6 # Reaction 1839 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: FROM ISOBUTYL RATE !\Comment: WARNING' - equation: IC4H10 + HO2 <=> TC4H9 + H2O2 # Reaction 1840 rate-constant: {A: 975.0, b: 3.01, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H10 + O <=> TC4H9 + OH # Reaction 1841 rate-constant: {A: 1.968e+05, b: 2.402, Ea: 1150.0} note: '\Author: WARNING !\Ref: NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING' - equation: IC4H10 + CH3O <=> TC4H9 + CH3OH # Reaction 1842 rate-constant: {A: 1.9e+10, b: 0.0, Ea: 2800.0} note: '\Author: WARNING !\Ref: TAMURA ESTIMATE !\Comment: WARNING' - equation: IC4H10 + O2 <=> TC4H9 + HO2 # Reaction 1843 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4.82e+04} note: '\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING' - equation: IC4H10 + O2CHO <=> TC4H9 + HO2CHO # Reaction 1844 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.601e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING' - equation: IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H # Reaction 1845 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + CH3O2 <=> TC4H9 + CH3O2H # Reaction 1846 rate-constant: {A: 136.6, b: 3.12, Ea: 1.319e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING' - equation: IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H # Reaction 1847 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H # Reaction 1848 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H # Reaction 1849 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H # Reaction 1850 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H # Reaction 1851 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H # Reaction 1852 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING' - equation: IC4H10 + IC4H9 <=> TC4H9 + IC4H10 # Reaction 1853 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING' - equation: IC4H8OOH-IO2 <=> IC4H7OOH + HO2 # Reaction 1854 rate-constant: {A: 1.26e+08, b: 1.32, Ea: 2.89e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>ALKENEKHP+HO2 ___________________________________________________________________________________________________________ \Author: NL !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: IC4H8OOH-TO2 <=> IC4H7OOH + HO2 # Reaction 1855 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: NL !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: TC4H8OOH-IO2 <=> IC4H7OOH + HO2 # Reaction 1856 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: NL !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC4H9O2 <=> IC4H8 + HO2 # Reaction 1857 rate-constant: {A: 2.0e+08, b: 1.27, Ea: 2.96e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H8OOH-TO2 <=> TIC4H7Q2-I # Reaction 1858 rate-constant: {A: 3.0e+09, b: 1.2, Ea: 3.35e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>P(OOH)2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING - equation: IC4H8OOH-IO2 <=> IIC4H7Q2-I # Reaction 1859 rate-constant: {A: 5.0e+07, b: 1.3, Ea: 2.15e+04} note: '\Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING' - equation: IC4H8OOH-IO2 <=> IIC4H7Q2-T # Reaction 1860 rate-constant: {A: 2.32e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING' - equation: TC4H8OOH-IO2 <=> TIC4H7Q2-I # Reaction 1861 rate-constant: {A: 9.82e+07, b: 1.3, Ea: 2.15e+04} note: '\Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING' - equation: IC4H9O2 <=> IC3H7CHO + OH # Reaction 1862 rate-constant: {A: 5.6e+04, b: 2.42, Ea: 3.65e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALDEHYDE+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO_PART-1 !\Comment: WARNING - equation: IIC4H7Q2-I => AC3H5OOH + CH2O2H # Reaction 1863 rate-constant: {A: 2.36e+09, b: 1.2, Ea: 2.27e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: P(OOH)2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: TIC4H7Q2-I <=> IC4H7OOH + HO2 # Reaction 1864 rate-constant: {A: 1.22e+11, b: 0.57, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: GREEN 2003 !\Comment: WARNING' - equation: IIC4H7Q2-T <=> IC4H7OOH + HO2 # Reaction 1865 rate-constant: {A: 1.22e+11, b: 0.57, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TIC4H7Q2-I => ET12IC4-1OOH + OH # Reaction 1866 rate-constant: {A: 4.45e+09, b: 0.86, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IIC4H7Q2-I => ET12IC4-1OOH + OH # Reaction 1867 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IIC4H7Q2-T => ET12IC4-1OOH + OH # Reaction 1868 rate-constant: {A: 4.45e+09, b: 0.86, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: ET12IC4-1OOH => OH + CH2O + CH3COCH2 # Reaction 1869 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9 + HO2 <=> TC4H9O + OH # Reaction 1870 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: TC4H9 + CH3O2 <=> TC4H9O + CH3O # Reaction 1871 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: TC4H9 + NC3H7O2 <=> TC4H9O + NC3H7O # Reaction 1872 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: TC4H9 + SC4H9O2 <=> TC4H9O + SC4H9O # Reaction 1873 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: TC4H9 + PC4H9O2 <=> TC4H9O + PC4H9O # Reaction 1874 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: TC4H9 + IC3H7O2 <=> TC4H9O + IC3H7O # Reaction 1875 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9 + HO2 <=> IC4H9O + OH # Reaction 1876 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9 + CH3O2 <=> IC4H9O + CH3O # Reaction 1877 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9 + NC3H7O2 <=> IC4H9O + NC3H7O # Reaction 1878 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9 + SC4H9O2 <=> IC4H9O + SC4H9O # Reaction 1879 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9 + PC4H9O2 <=> IC4H9O + PC4H9O # Reaction 1880 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9 + IC3H7O2 <=> IC4H9O + IC3H7O # Reaction 1881 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + CH3O2 => IC4H9O + CH3O + O2 # Reaction 1882 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H9O2 + C2H5O2 => IC4H9O + C2H5O + O2 # Reaction 1883 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + CH3CO3 => IC4H9O + CH3CO2 + O2 # Reaction 1884 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + IC4H9O2 => O2 + IC4H9O + IC4H9O # Reaction 1885 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + TC4H9O2 => IC4H9O + TC4H9O + O2 # Reaction 1886 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + PC4H9O2 => IC4H9O + PC4H9O + O2 # Reaction 1887 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + SC4H9O2 => IC4H9O + SC4H9O + O2 # Reaction 1888 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + NC3H7O2 => IC4H9O + NC3H7O + O2 # Reaction 1889 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + IC3H7O2 => IC4H9O + IC3H7O + O2 # Reaction 1890 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + HO2 => IC4H9O + OH + O2 # Reaction 1891 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + CH3O2 => TC4H9O + CH3O + O2 # Reaction 1892 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + C2H5O2 => TC4H9O + C2H5O + O2 # Reaction 1893 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + CH3CO3 => TC4H9O + CH3CO2 + O2 # Reaction 1894 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + TC4H9O2 => TC4H9O + TC4H9O + O2 # Reaction 1895 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + PC4H9O2 => TC4H9O + PC4H9O + O2 # Reaction 1896 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + SC4H9O2 => TC4H9O + SC4H9O + O2 # Reaction 1897 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + NC3H7O2 => TC4H9O + NC3H7O + O2 # Reaction 1898 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + IC3H7O2 => TC4H9O + IC3H7O + O2 # Reaction 1899 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + HO2 => TC4H9O + OH + O2 # Reaction 1900 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4KETII => CH2O + CH3CHCHO + OH # Reaction 1901 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: NL_ALKANE RATE RULES !\Ref: WARNING !\Comment: WARNING - equation: IC4KETIT => CH3COCH3 + HCO + OH # Reaction 1902 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.3e+04} note: '\Author: NL_ALKANE RATE RULES !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + CH3 <=> IC4H9O + CH3O # Reaction 1903 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING - equation: IC4H9O2 + C2H5 <=> IC4H9O + C2H5O # Reaction 1904 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O # Reaction 1905 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O # Reaction 1906 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O # Reaction 1907 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O # Reaction 1908 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O # Reaction 1909 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O # Reaction 1910 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O # Reaction 1911 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + C4H71-3 <=> IC4H9O + C4H71-O # Reaction 1912 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O # Reaction 1913 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + CH3 <=> TC4H9O + CH3O # Reaction 1914 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + C2H5 <=> TC4H9O + C2H5O # Reaction 1915 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O # Reaction 1916 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O # Reaction 1917 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O # Reaction 1918 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O # Reaction 1919 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O # Reaction 1920 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O # Reaction 1921 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O # Reaction 1922 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 + C4H71-3 <=> TC4H9O + C4H71-O # Reaction 1923 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: NL_16.9.19 !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2 <=> IC4H8O2H-I # Reaction 1924 rate-constant: {A: 7.14e+06, b: 1.6, Ea: 2.1e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H9O2 <=> IC4H8O2H-T # Reaction 1925 rate-constant: {A: 2.32e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9O2 <=> TC4H8O2H-I # Reaction 1926 rate-constant: {A: 5.023e+08, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O2H-I <=> CC4H8O + OH # Reaction 1927 rate-constant: {A: 3.175e+11, b: 0.0, Ea: 1.8036e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GREEN 2003 !\Comment: WARNING - equation: IC4H8O2H-I => OH + CH2O + C3H6 # Reaction 1928 rate-constant: {A: 3.08e+13, b: 0.0, Ea: 2.67688e+04} note: '\Author: WARNING !\Ref: GREEN 2003 !\Comment: WARNING' - equation: IC4H8O2H-T <=> IC4H8O + OH # Reaction 1929 rate-constant: {A: 3.5e+12, b: 0.0, Ea: 1.18282e+04} note: '\Author: WARNING !\Ref: GREEN 2003 WARNING !\Comment: WARNING' - equation: IC4H8O2H-I <=> AC3H5OOH + CH3 # Reaction 1930 rate-constant: {A: 5.0e+10, b: 0.83, Ea: 2.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O2H-T <=> IC4H7OOH + H # Reaction 1931 rate-constant: {A: 1.8e+09, b: 1.52, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O2H-I <=> IC4H8O2H-T # Reaction 1932 rate-constant: {A: 5.26e-07, b: 5.64, Ea: 2.4541e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3COCH3 + CH3 <=> TC4H9O # Reaction 1933 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.19e+04} note: |- =========================================================================================================== \SUBSPECIES: TC4H9O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING - equation: IC4H9O + H <=> IC3H7CHO + H2 # Reaction 1934 rate-constant: {A: 1.99e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: TC4H9O =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC4H9O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING - equation: IC4H9O + O2 <=> IC3H7CHO + HO2 # Reaction 1935 rate-constant: {A: 1.93e+11, b: 0.0, Ea: 1660.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O + O <=> IC3H7CHO + OH # Reaction 1936 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING' - equation: IC4H9O + OH <=> IC3H7CHO + H2O # Reaction 1937 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING' - equation: IC4H9O + HO2 <=> IC3H7CHO + H2O2 # Reaction 1938 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING' - equation: IC4H9O + CH3 <=> IC3H7CHO + CH4 # Reaction 1939 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING' - equation: IC3H7CHO + H <=> IC4H9O # Reaction 1940 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 5860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING - equation: CH2O + IC3H7 <=> IC4H9O # Reaction 1941 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2330.0} note: '\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING' - equation: TC3H6CHO + H <=> IC3H7CHO # Reaction 1942 rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: IC4H9O =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC3H7CHOIC4H8O\SC4H7OH-I =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING - equation: SC4H7OH-I <=> IC3H7CHO # Reaction 1943 rate-constant: {A: 8.59e+11, b: 0.318, Ea: 5.59e+04} note: '\Author: WARNING !\Ref: AUTOMERIZATION OF 1-PROPENOL(CH3CHCHOH) TO PROPANAL(C2H5CHO) !\Comment: WARNING' - equation: IC3H7 + HCO <=> IC3H7CHO # Reaction 1944 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING' - equation: IC4H8O <=> IC3H7CHO # Reaction 1945 rate-constant: {A: 4.18e+13, b: 0.0, Ea: 5.272e+04} note: '\Author: WARNING !\Ref: X 2.0 !\Comment: WARNING' - equation: IC3H7CHO + HO2 <=> IC3H7CO + H2O2 # Reaction 1946 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.192e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING - equation: IC3H7CHO + CH3 <=> IC3H7CO + CH4 # Reaction 1947 rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8700.0} note: '\Author: WARNING !\Ref: BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\Comment: WARNING' - equation: IC3H7CHO + O <=> IC3H7CO + OH # Reaction 1948 rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.0} note: '\Author: WARNING !\Ref: SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\Comment: WARNING' - equation: IC3H7CHO + O2 <=> IC3H7CO + HO2 # Reaction 1949 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.76e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7CHO + OH <=> IC3H7CO + H2O # Reaction 1950 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: NL ! !KUKKADAPU1@LLNL.GOV !REVIEW OF ALDEHYDE+OH=RCO+H2O !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7CHO + H <=> IC3H7CO + H2 # Reaction 1951 rate-constant: {A: 2.6e+12, b: 0.0, Ea: 2600.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC3H7CHO + OH <=> IC3H6CHO + H2O # Reaction 1952 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC3H7CHO + HO2 <=> IC3H6CHO + H2O2 # Reaction 1953 rate-constant: {A: 2.74e+04, b: 2.55, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H # Reaction 1954 rate-constant: {A: 4.76e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: TC3H6CHO + H2 <=> IC3H7CHO + H # Reaction 1955 rate-constant: {A: 2.16e+05, b: 2.38, Ea: 1.899e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING' - equation: IC3H7CHO + HO2 <=> TC3H6CHO + H2O2 # Reaction 1956 rate-constant: {A: 8.0e+10, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: SYMP. INTL. COMB. PROC. 1979, 17, 525. !\Comment: WARNING' - equation: IC3H7CHO + OH <=> TC3H6CHO + H2O # Reaction 1957 rate-constant: {A: 1.684e+12, b: 0.0, Ea: -781.0} note: '\Author: WARNING !\Ref: SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\Comment: WARNING' - equation: IC4H8O + OH <=> TC3H6CHO + H2O # Reaction 1958 rate-constant: {A: 7.52e+04, b: 2.49, Ea: -1474.1} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC4H8O + H <=> TC3H6CHO + H2 # Reaction 1959 rate-constant: {A: 8.79e+04, b: 2.68, Ea: 2910.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC4H8O + HO2 <=> TC3H6CHO + H2O2 # Reaction 1960 rate-constant: {A: 2.45e-05, b: 5.26, Ea: 7475.1} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC4H8O + CH3O2 <=> TC3H6CHO + CH3O2H # Reaction 1961 rate-constant: {A: 1.225e-05, b: 5.26, Ea: 7475.1} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC4H8O + CH3 <=> TC3H6CHO + CH4 # Reaction 1962 rate-constant: {A: 19.93, b: 3.37, Ea: 7634.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC4H8O + O <=> TC3H6CHO + OH # Reaction 1963 rate-constant: {A: 1.45e+05, b: 2.47, Ea: 876.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC4H8O + O2 <=> TC3H6CHO + HO2 # Reaction 1964 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5.015e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+R<=>SC2H4OH+RH !\Comment: WARNING' - equation: IC3H7 + CO <=> IC3H7CO # Reaction 1965 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4810.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\Comment: WARNING - equation: C2H3CHO + CH3 <=> IC3H6CHO # Reaction 1966 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC3H5CHO + H <=> TC3H6CHO # Reaction 1967 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 1200.0} note: |- =========================================================================================================== \ENDSUBSPECIES: IC3H7CHOIC4H8O\SC4H7OH-I =========================================================================================================== =========================================================================================================== \SUBSPECIES: TC3H6CHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING - equation: IC3H6CO + H <=> TC3H6CHO # Reaction 1968 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 4800.0} note: '\Author: WARNING !\Ref: H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING' - equation: IC3H6CO + OH <=> IC3H7 + CO2 # Reaction 1969 rate-constant: {A: 1.73e+12, b: 0.0, Ea: -1010.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO 1C4H8+OH !\Comment: WARNING - equation: IC3H6CO + OH <=> C3H6OH2-1 + CO # Reaction 1970 rate-constant: {A: 2.0e+12, b: 0.0, Ea: -1010.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: TC3H6CHO + HO2 <=> IC3H7CHO + O2 # Reaction 1971 rate-constant: {A: 3.675e+12, b: 0.0, Ea: 1310.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: TC3H6CHO + CH3 <=> IC3H5CHO + CH4 # Reaction 1972 rate-constant: {A: 3.01e+12, b: -0.32, Ea: -131.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: TC3H6CHO + CH2O <=> IC3H7CHO + HCO # Reaction 1973 rate-constant: {A: 2.52e+08, b: 1.9, Ea: 1.819e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING' - equation: TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7 # Reaction 1974 rate-constant: {A: 470.0, b: 3.3, Ea: 1.984e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING' - equation: TC3H6OCHO + OH <=> TC3H6CHO + HO2 # Reaction 1975 rate-constant: {A: 2.018e+17, b: -1.2, Ea: 2.101e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91(PROPENE). !\Comment: WARNING - equation: TC3H6OCHO <=> CH3COCH3 + HCO # Reaction 1976 rate-constant: {A: 3.98e+13, b: 0.0, Ea: 9700.0} note: '\Author: WARNING !\Ref: CURRAN AND GAFFURI, 1995. !\Comment: WARNING' - equation: TC3H6CHO + OH <=> IC3H6OHCHO # Reaction 1977 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: C3H6OH2-1 + HCO <=> IC3H6OHCHO # Reaction 1978 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC3H6CHO + O2 => CO + CH3COCH3 + OH # Reaction 1979 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.4e+17, b: -1.84, Ea: 6530.0} - {P: 0.1 atm, A: 3.04e+20, b: -2.58, Ea: 8980.0} - {P: 1.0 atm, A: 3.3e+19, b: -2.22, Ea: 1.034e+04} - {P: 10.0 atm, A: 1.79e+14, b: -0.6, Ea: 1.012e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING !1 ! !KUKKADAPU1@LLNL.GOV' - equation: IC3H5CHO + H <=> IC3H5CO + H2 # Reaction 1980 rate-constant: {A: 7.1474036e+05, b: 2.35674, Ea: 1577.1627} note: |- =========================================================================================================== \ENDSUBSPECIES: TC3H6CHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC3H5CHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING - equation: IC3H5CHO + O2 <=> IC3H5CO + HO2 # Reaction 1981 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.07e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: IC3H5CHO + O <=> IC3H5CO + OH # Reaction 1982 rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.0} note: '\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING' - equation: IC3H5CHO + OH <=> IC3H5CO + H2O # Reaction 1983 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H5CHO + HO2 <=> IC3H5CO + H2O2 # Reaction 1984 rate-constant: {A: 1.1773e-04, b: 4.91966, Ea: 3684.2744} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: IC3H5CHO + CH3 <=> IC3H5CO + CH4 # Reaction 1985 rate-constant: {A: 1.24879, b: 3.63386, Ea: 4328.9348} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: IC3H5CHO + H <=> IC3H4CHO-A + H2 # Reaction 1986 rate-constant: {A: 3.64e+05, b: 2.455, Ea: 4361.2} note: '\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING' - equation: IC3H5CHO + O2 <=> IC3H4CHO-A + HO2 # Reaction 1987 rate-constant: {A: 5.96e+19, b: -1.67, Ea: 4.61921e+04} note: '\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING' - equation: IC3H5CHO + OH <=> IC3H4CHO-A + H2O # Reaction 1988 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING' - equation: IC3H5CHO + O <=> IC3H4CHO-A + OH # Reaction 1989 rate-constant: {A: 5.24e+11, b: 0.7, Ea: 5884.0} note: '\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING' - equation: IC3H5CHO + HO2 <=> IC3H4CHO-A + H2O2 # Reaction 1990 rate-constant: {A: 0.146, b: 4.12, Ea: 1.2802e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H5CHO + CH3 <=> IC3H4CHO-A + CH4 # Reaction 1991 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING' - equation: IC3H5CO <=> C3H5-T + CO # Reaction 1992 rate-constant: {A: 1.278e+20, b: -1.89, Ea: 3.446e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING - equation: C3H4-A + HCO <=> IC3H4CHO-A # Reaction 1993 rate-constant: {A: 4.020973e+04, b: 2.51815, Ea: 8847.5357} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H7OH-I + HO2 <=> IC3H7CHO + HO2 # Reaction 1994 rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6810.0} note: |- =========================================================================================================== \ENDSUBSPECIES: IC3H5CHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: SC4H7OH-I =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: SC4H7OH-I + HOCHO <=> IC3H7CHO + HOCHO # Reaction 1995 rate-constant: {A: 0.0281, b: 3.286, Ea: -4509.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H7OH-I + H <=> SC4H7OH-IP + H2 # Reaction 1996 rate-constant: {A: 2.24e+07, b: 2.04, Ea: 2840.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING - equation: SC4H7OH-I + O <=> SC4H7OH-IP + OH # Reaction 1997 rate-constant: {A: 0.01936, b: 4.54, Ea: -2468.4} note: '\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING' - equation: SC4H7OH-I + OH <=> SC4H7OH-IP + H2O # Reaction 1998 rate-constant: {A: 4.2e+07, b: 1.77, Ea: 271.4} note: '\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING' - equation: SC4H7OH-I + HO2 <=> SC4H7OH-IP + H2O2 # Reaction 1999 rate-constant: {A: 0.292, b: 4.12, Ea: 1.2802e+04} note: '\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING' - equation: SC4H7OH-I + CH3 <=> SC4H7OH-IP + CH4 # Reaction 2000 rate-constant: {A: 110.4, b: 3.27, Ea: 7150.0} note: '\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING' - equation: SC4H7OH-I + CH3O <=> SC4H7OH-IP + CH3OH # Reaction 2001 rate-constant: {A: 1.68e+11, b: 0.0, Ea: 2600.0} note: '\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING' - equation: SC4H7OH-I + CH3O2 <=> SC4H7OH-IP + CH3O2H # Reaction 2002 rate-constant: {A: 0.154, b: 4.403, Ea: 1.35472e+04} note: '\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING' - equation: SC4H7OH-IP + HO2 <=> SC4H7O-I + OH # Reaction 2003 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.98e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 1.01e+13, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 1.61e+18, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 4.81e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H7OH-IP + HO2 <=> SC4H7OOH-I # Reaction 2004 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.09e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 3.3e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 3.63e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 3.9e+34, b: -6.795, Ea: 7654.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H7OOH-I <=> SC4H7O-I + OH # Reaction 2005 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.01e+53, b: -12.285, Ea: 5.2661e+04} - {P: 1.0 atm, A: 3.02e+52, b: -11.592, Ea: 5.4256e+04} - {P: 10.0 atm, A: 4.92e+46, b: -9.608, Ea: 5.3425e+04} - {P: 100.0 atm, A: 6.01e+36, b: -6.499, Ea: 4.9934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H7O-I <=> PC3H4OH-2 + CH2O # Reaction 2006 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H6OH + H => CH3 + C3H4-A + OH # Reaction 2007 rate-constant: {A: 4.020973e+04, b: 2.51815, Ea: 8847.5357} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CC4H8O + OH => C3H6 + HCO + H2O # Reaction 2008 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: SC4H7OH-I =========================================================================================================== =========================================================================================================== \SUBSPECIES: CC4H8O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING - equation: CC4H8O + H => C3H6 + HCO + H2 # Reaction 2009 rate-constant: {A: 1.76e+07, b: 2.0, Ea: 5000.0} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + O => C3H6 + HCO + OH # Reaction 2010 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + HO2 => C3H6 + HCO + H2O2 # Reaction 2011 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + CH3O2 => C3H6 + HCO + CH3O2H # Reaction 2012 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + CH3 => C3H6 + HCO + CH4 # Reaction 2013 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + OH => IC4H7O + H2O # Reaction 2014 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + H => IC4H7O + H2 # Reaction 2015 rate-constant: {A: 1.76e+07, b: 2.0, Ea: 5000.0} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + O => IC4H7O + OH # Reaction 2016 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + HO2 => IC4H7O + H2O2 # Reaction 2017 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + CH3O2 => IC4H7O + CH3O2H # Reaction 2018 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: CC4H8O + CH3 => IC4H7O + CH4 # Reaction 2019 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: SP ! !GOK CORRECTED THE PRODUCTS !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + OH => C3H5-T + CH2O + H2O # Reaction 2020 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + H => C3H5-T + CH2O + H2 # Reaction 2021 rate-constant: {A: 1.76e+07, b: 2.0, Ea: 5000.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + O => C3H5-T + CH2O + OH # Reaction 2022 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + HO2 => C3H5-T + CH2O + H2O2 # Reaction 2023 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + CH3O2 => C3H5-T + CH2O + CH3O2H # Reaction 2024 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + CH3 => C3H5-T + CH2O + CH4 # Reaction 2025 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + OH => IC4H7O + H2O # Reaction 2026 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + H => IC4H7O + H2 # Reaction 2027 rate-constant: {A: 1.76e+07, b: 2.0, Ea: 5000.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + O => IC4H7O + OH # Reaction 2028 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + HO2 => IC4H7O + H2O2 # Reaction 2029 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + CH3O2 => IC4H7O + CH3O2H # Reaction 2030 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8O + CH3 => IC4H7O + CH4 # Reaction 2031 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9O2H <=> IC4H9O + OH # Reaction 2032 rate-constant: {A: 3.031e+20, b: -1.414, Ea: 4.60721e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CC4H8O =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC4H9O2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: NL !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: TC4H9O2H <=> TC4H9O + OH # Reaction 2033 rate-constant: {A: 8.618e+20, b: -1.641, Ea: 4.51556e+04} note: '\Author: NL !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC4H9O2 + HO2 <=> IC4H9O2H + O2 # Reaction 2034 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE? !\Comment: WARNING - equation: IC4H9O2 + H2O2 <=> IC4H9O2H + HO2 # Reaction 2035 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + H2 <=> IC4H9O2H + H # Reaction 2036 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 2.603e+04} note: '\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING' - equation: IC4H9O2 + CH4 <=> IC4H9O2H + CH3 # Reaction 2037 rate-constant: {A: 1.13e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH # Reaction 2038 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + CH2O <=> IC4H9O2H + HCO # Reaction 2039 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 9000.0} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5 # Reaction 2040 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3 # Reaction 2041 rate-constant: {A: 8.59, b: 3.754, Ea: 2.7132e+04} note: '\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH # Reaction 2042 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 1.936e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH # Reaction 2043 rate-constant: {A: 4.2e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO # Reaction 2044 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7 # Reaction 2045 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7 # Reaction 2046 rate-constant: {A: 1.7e+13, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING' - equation: IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO # Reaction 2047 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO # Reaction 2048 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: HALF OF CH2O+HO2 !\Comment: WARNING' - equation: IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A # Reaction 2049 rate-constant: {A: 0.0535, b: 4.207, Ea: 1.32881e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING' - equation: CH2(S) + C3H6 <=> IC4H8 # Reaction 2050 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.82e+57, b: -14.3, Ea: 1.71e+04} - {P: 0.01 atm, A: 1.15e+45, b: -11.1, Ea: 6145.2} - {P: 0.1 atm, A: 3.84e+59, b: -14.4, Ea: 1.84e+04} - {P: 0.1 atm, A: 1.83e+45, b: -10.7, Ea: 6638.5} - {P: 1.0 atm, A: 2.13e+58, b: -13.5, Ea: 2.04e+04} - {P: 1.0 atm, A: 1.3e+40, b: -8.77, Ea: 5863.8} - {P: 10.0 atm, A: 8.48e+52, b: -11.6, Ea: 2.07e+04} - {P: 10.0 atm, A: 2.27e+32, b: -6.14, Ea: 4317.9} - {P: 100.0 atm, A: 6.07e+47, b: -9.85, Ea: 2.21e+04} - {P: 100.0 atm, A: 1.28e+24, b: -3.49, Ea: 2529.9} note: |- =========================================================================================================== \ENDSUBSPECIES: IC4H9O2H =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: IC4H10 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: IC4H8 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: NL WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH2(S) + C3H6 <=> IC4H7 + H # Reaction 2051 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.2e+19, b: -2.06, Ea: 1150.0} - {P: 0.01 atm, A: 1.08e+07, b: 1.62, Ea: -3174.6} - {P: 0.1 atm, A: 2.27e+21, b: -2.44, Ea: 2650.0} - {P: 0.1 atm, A: 1.37e+05, b: 2.15, Ea: -3799.2} - {P: 1.0 atm, A: 4.44e+35, b: -6.55, Ea: 1.39e+04} - {P: 1.0 atm, A: 3.89e+14, b: -0.42, Ea: 1237.6} - {P: 10.0 atm, A: 1.18e+28, b: -4.09, Ea: 1.4e+04} - {P: 10.0 atm, A: 2.45e+10, b: 0.67, Ea: 750.93} - {P: 100.0 atm, A: 6.51e+26, b: -3.58, Ea: 1.89e+04} - {P: 100.0 atm, A: 181.0, b: 2.97, Ea: -746.03} note: '\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + C3H6 <=> C3H5-T + CH3 # Reaction 2052 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.77e+19, b: -1.94, Ea: 6790.0} - {P: 0.01 atm, A: 4.3e+12, b: 0.19, Ea: -110.41} - {P: 0.1 atm, A: 1.68e+19, b: -1.8, Ea: 4310.0} - {P: 0.1 atm, A: 2.26e+11, b: 0.54, Ea: 47.81} - {P: 1.0 atm, A: 4.16e+24, b: -3.19, Ea: 9760.0} - {P: 1.0 atm, A: 4.92e+09, b: 1.02, Ea: 599.77} - {P: 10.0 atm, A: 7.89e+24, b: -3.07, Ea: 1.39e+04} - {P: 10.0 atm, A: 1.47e+08, b: 1.33, Ea: 1228.4} - {P: 100.0 atm, A: 7.36e+29, b: -4.28, Ea: 2.38e+04} - {P: 100.0 atm, A: 8.11e+10, b: 0.55, Ea: 5506.5} note: '\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + CH3 <=> IC4H7 + H # Reaction 2053 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.12e+29, b: -4.95, Ea: 8000.0} - {P: 0.01 atm, A: 5.73e+15, b: -0.77, Ea: 1195.9} - {P: 0.1 atm, A: 4.86e+30, b: -5.03, Ea: 1.13e+04} - {P: 0.1 atm, A: 2.06e+13, b: -0.074, Ea: 1428.7} - {P: 1.0 atm, A: 5.3e+29, b: -4.57, Ea: 1.44e+04} - {P: 1.0 atm, A: 4.48e+10, b: 0.6, Ea: 1421.6} - {P: 10.0 atm, A: 1.32e+30, b: -4.54, Ea: 1.93e+04} - {P: 10.0 atm, A: 4.1e+06, b: 1.71, Ea: 1056.9} - {P: 100.0 atm, A: 5.16e+28, b: -4.03, Ea: 2.38e+04} - {P: 100.0 atm, A: 0.137, b: 3.91, Ea: -353.55} note: '\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 <=> C3H5-T + CH3 # Reaction 2054 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.76e+78, b: -18.7, Ea: 1.3e+05} - {P: 0.01 atm, A: 3.38e+59, b: -13.6, Ea: 1.13e+05} - {P: 0.1 atm, A: 1.75e+77, b: -17.9, Ea: 1.32e+05} - {P: 0.1 atm, A: 4.0e+60, b: -13.7, Ea: 1.15e+05} - {P: 1.0 atm, A: 1.16e+76, b: -17.2, Ea: 1.34e+05} - {P: 1.0 atm, A: 1.34e+55, b: -11.8, Ea: 1.14e+05} - {P: 10.0 atm, A: 1.62e+72, b: -15.8, Ea: 1.36e+05} - {P: 10.0 atm, A: 2.12e+47, b: -9.27, Ea: 1.12e+05} - {P: 100.0 atm, A: 4.3e+64, b: -13.4, Ea: 1.35e+05} - {P: 100.0 atm, A: 1.46e+39, b: -6.7, Ea: 1.09e+05} note: '\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 <=> IC4H7 + H # Reaction 2055 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.83e+75, b: -17.6, Ea: 1.2e+05} - {P: 0.01 atm, A: 5.96e+54, b: -12.3, Ea: 1.01e+05} - {P: 0.1 atm, A: 3.46e+70, b: -16.0, Ea: 1.2e+05} - {P: 0.1 atm, A: 2.74e+43, b: -8.87, Ea: 9.64e+04} - {P: 1.0 atm, A: 2.16e+71, b: -15.9, Ea: 1.25e+05} - {P: 1.0 atm, A: 1.26e+43, b: -8.51, Ea: 9.8e+04} - {P: 10.0 atm, A: 1.28e+66, b: -14.2, Ea: 1.25e+05} - {P: 10.0 atm, A: 9.46e+35, b: -6.26, Ea: 9.56e+04} - {P: 100.0 atm, A: 1.61e+57, b: -11.5, Ea: 1.22e+05} - {P: 100.0 atm, A: 8.68e+28, b: -4.06, Ea: 9.31e+04} note: '\Author: NL WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING' - equation: IC4H7-I1 + H <=> IC4H8 # Reaction 2056 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.82e+56, b: -14.28, Ea: 1.6407e+04} - {P: 0.01 atm, A: 1.95e+45, b: -11.4, Ea: 6309.0} - {P: 0.1 atm, A: 1.24e+62, b: -15.22, Ea: 1.9112e+04} - {P: 0.1 atm, A: 2.65e+48, b: -11.75, Ea: 7584.0} - {P: 1.0 atm, A: 3.77e+60, b: -14.24, Ea: 2.0603e+04} - {P: 1.0 atm, A: 4.28e+42, b: -9.54, Ea: 6789.0} - {P: 10.0 atm, A: 9.1e+56, b: -12.74, Ea: 2.2284e+04} - {P: 10.0 atm, A: 4.44e+34, b: -6.79, Ea: 5170.0} - {P: 100.0 atm, A: 6.39e+49, b: -10.35, Ea: 2.1902e+04} - {P: 100.0 atm, A: 5.11e+26, b: -4.13, Ea: 3313.0} - {P: 1000.0 atm, A: 1.42e+14, b: -0.06, Ea: 24.0} - {P: 1000.0 atm, A: 4.42e+11, b: 0.65, Ea: -306.0} note: '\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING' - equation: IC4H7-I1 + H <=> IC4H7 + H # Reaction 2057 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.47e+16, b: -0.84, Ea: 711.0} - {P: 0.01 atm, A: 453.0, b: 2.94, Ea: -4342.0} - {P: 0.1 atm, A: 1.47e+21, b: -2.26, Ea: 3180.0} - {P: 0.1 atm, A: 3.31e+11, b: 0.59, Ea: -749.0} - {P: 1.0 atm, A: 1.75e+30, b: -4.82, Ea: 1.0284e+04} - {P: 1.0 atm, A: 1.59e+13, b: 0.16, Ea: 963.0} - {P: 10.0 atm, A: 7.23e+28, b: -4.17, Ea: 1.3614e+04} - {P: 10.0 atm, A: 1.24e+10, b: 0.98, Ea: 842.0} - {P: 100.0 atm, A: 3.74e+28, b: -3.92, Ea: 1.8561e+04} - {P: 100.0 atm, A: 1.36e+06, b: 2.06, Ea: 447.0} note: '\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING' - equation: IC4H7-I1 + H <=> C3H5-T + CH3 # Reaction 2058 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.43e+16, b: -0.59, Ea: 4573.0} - {P: 0.01 atm, A: 4.31e+13, b: -0.01, Ea: 435.0} - {P: 0.1 atm, A: 1.76e+15, b: -0.314, Ea: 3087.0} - {P: 0.1 atm, A: 9.21e+13, b: -0.22, Ea: 782.0} - {P: 1.0 atm, A: 2.09e+22, b: -2.34, Ea: 8157.0} - {P: 1.0 atm, A: 9.24e+09, b: 1.12, Ea: 844.0} - {P: 10.0 atm, A: 1.76e+25, b: -3.01, Ea: 1.3177e+04} - {P: 10.0 atm, A: 4.4e+08, b: 1.41, Ea: 1351.0} - {P: 100.0 atm, A: 9.72e+30, b: -4.44, Ea: 2.2834e+04} - {P: 100.0 atm, A: 6.46e+12, b: 0.22, Ea: 5469.0} note: '\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING' - equation: IC4H8 + H <=> IC4H7 + H2 # Reaction 2059 rate-constant: {A: 7.3e+05, b: 2.455, Ea: 4361.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING - equation: IC4H8 + O2 <=> IC4H7 + HO2 # Reaction 2060 rate-constant: {A: 1.323e+18, b: -1.156, Ea: 4.5131673e+04} note: '\Author: NL !\Ref: ZHOU, SIMMIE, SOMERS, GOLDSMITH, CURRAN, J. PHYS. CHEM. A 2017, 121, 1890-1899 !\Comment: WARNING' - equation: IC4H8 + O <=> IC4H7 + OH # Reaction 2061 rate-constant: {A: 0.01936, b: 4.54, Ea: -2468.4} note: '\Author: NL PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: IC4H8 + OH <=> IC4H7 + H2O # Reaction 2062 rate-constant: {A: 4.2e+07, b: 1.77, Ea: 271.4} note: '\Author: NL !\Ref: KHALED ET AL. 2017 PROCI !\Comment: WARNING' - equation: IC4H8 + HO2 <=> IC4H7 + H2O2 # Reaction 2063 rate-constant: {A: 0.292, b: 4.12, Ea: 1.2802e+04} note: '\Author: NL !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: IC4H8 + CH3 <=> IC4H7 + CH4 # Reaction 2064 rate-constant: {A: 110.4, b: 3.27, Ea: 7150.0} note: "\\Author: NL_KUN WANG'S MECHANISM(2019) !\\Ref: WARNING !\\Comment:\ \ WARNING" - equation: IC4H8 + CH3O <=> IC4H7 + CH3OH # Reaction 2065 rate-constant: {A: 1.68e+11, b: 0.0, Ea: 2600.0} note: '\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3O2 <=> IC4H7 + CH3O2H # Reaction 2066 rate-constant: {A: 0.154, b: 4.403, Ea: 1.35472e+04} note: '\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + C2H5 <=> IC4H7 + C2H6 # Reaction 2067 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 9800.0} note: '\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + C2H5O2 <=> IC4H7 + C2H5O2H # Reaction 2068 rate-constant: {A: 0.1152, b: 4.403, Ea: 1.35472e+04} note: '\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3CO3 <=> IC4H7 + CH3CO3H # Reaction 2069 rate-constant: {A: 0.154, b: 4.403, Ea: 1.35472e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + O2CHO <=> IC4H7 + HO2CHO # Reaction 2070 rate-constant: {A: 1.928e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + IC4H9O2 <=> IC4H7 + IC4H9O2H # Reaction 2071 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + TC4H9O2 <=> IC4H7 + TC4H9O2H # Reaction 2072 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + PC4H9O2 <=> IC4H7 + PC4H9O2H # Reaction 2073 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + SC4H9O2 <=> IC4H7 + SC4H9O2H # Reaction 2074 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + IC3H7O2 <=> IC4H7 + IC3H7O2H # Reaction 2075 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + NC3H7O2 <=> IC4H7 + NC3H7O2H # Reaction 2076 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + IC4H7O2 <=> IC4H7 + IC4H7OOH # Reaction 2077 rate-constant: {A: 0.146, b: 4.12, Ea: 1.2802e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + IC4H7O <=> IC4H7 + IC4H7OH # Reaction 2078 rate-constant: {A: 2.7e+11, b: 0.0, Ea: 4000.0} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH # Reaction 2079 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + C2H3 <=> IC4H7 + C2H4 # Reaction 2080 rate-constant: {A: 108.0, b: 3.34, Ea: 3000.0} note: '\Author: NL_ANALOGY !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: IC4H8 + C3H5-A <=> IC4H7 + C3H6 # Reaction 2081 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + C3H5-S <=> IC4H7 + C3H6 # Reaction 2082 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + C3H5-T <=> IC4H7 + C3H6 # Reaction 2083 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + H <=> IC4H7-I1 + H2 # Reaction 2084 duplicate: true rate-constant: {A: 510.1, b: 3.234, Ea: 1.2357e+04} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: IC4H8 + H <=> IC4H7-I1 + H2 # Reaction 2085 duplicate: true rate-constant: {A: 396.9, b: 3.252, Ea: 1.2007e+04} note: '\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: IC4H8 + O2 <=> IC4H7-I1 + HO2 # Reaction 2086 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + O <=> IC4H7-I1 + OH # Reaction 2087 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} note: '\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + OH <=> IC4H7-I1 + H2O # Reaction 2088 rate-constant: {A: 1.25e+06, b: 2.16, Ea: 1414.0} note: '\Author: NL !\Ref: KHALED ET AL. 2017 PROCI !\Comment: WARNING' - equation: IC4H8 + HO2 <=> IC4H7-I1 + H2O2 # Reaction 2089 rate-constant: {A: 957.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3 <=> IC4H7-I1 + CH4 # Reaction 2090 rate-constant: {A: 719.0, b: 2.938, Ea: 1.3913e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + CH2O <=> IC4H8 + HCO # Reaction 2091 rate-constant: {A: 16.5, b: 3.17, Ea: 9399.8} note: '\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + C2H3 <=> IC4H7-I1 + C2H4 # Reaction 2092 rate-constant: {A: 94.0, b: 3.13, Ea: 8300.0} note: '\Author: NL !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING' - equation: IC4H8 + O <=> TC3H6CHO + H # Reaction 2093 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING - equation: IC4H8 + O <=> CH3COCH2 + CH3 # Reaction 2094 duplicate: true rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: IC4H8 + O <=> CH3COCH2 + CH3 # Reaction 2095 duplicate: true rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: '\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: IC4H8 + O <=> IC3H7 + HCO # Reaction 2096 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: IC4H8 + O <=> C3H6 + CH2O # Reaction 2097 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: IC4H8 + H <=> IC4H9 # Reaction 2098 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.08177554e+60, b: -15.3291958, Ea: 1.82033909e+04} - {P: 0.1 atm, A: 1.32987545e+57, b: -13.8481426, Ea: 1.95398908e+04} - {P: 1.0 atm, A: 1.49024916e+47, b: -10.5045446, Ea: 1.78342512e+04} - {P: 10.0 atm, A: 1.50969538e+33, b: -6.06218608, Ea: 1.34115071e+04} - {P: 100.0 atm, A: 1.22111337e+21, b: -2.30044118, Ea: 8972.95916} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H8 + H <=> TC4H9 # Reaction 2099 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.73956633e+61, b: -15.3227045, Ea: 1.70532182e+04} - {P: 0.1 atm, A: 1.35152506e+57, b: -13.5640258, Ea: 1.71159581e+04} - {P: 1.0 atm, A: 1.18344142e+47, b: -10.2255249, Ea: 1.46880129e+04} - {P: 10.0 atm, A: 1.17235992e+36, b: -6.69847535, Ea: 1.13111983e+04} - {P: 100.0 atm, A: 4.46407033e+23, b: -2.83965302, Ea: 6678.01904} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + H <=> C3H6 + CH3 # Reaction 2100 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.84575102e+19, b: -1.71979462, Ea: 7303.58052} - {P: 0.1 atm, A: 2.53518239e+27, b: -3.85920702, Ea: 1.30947947e+04} - {P: 1.0 atm, A: 8.32015681e+31, b: -5.03135957, Ea: 1.83405586e+04} - {P: 10.0 atm, A: 8.60341274e+26, b: -3.39703976, Ea: 1.94913021e+04} - {P: 100.0 atm, A: 1.93202678e+11, b: 1.3035533, Ea: 1.50855325e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9 <=> C3H6 + CH3 # Reaction 2101 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.06678836e+59, b: -14.8679929, Ea: 4.45949176e+04} - {P: 0.1 atm, A: 2.73169026e+56, b: -13.556788, Ea: 4.52360935e+04} - {P: 1.0 atm, A: 5.23049393e+49, b: -11.1739312, Ea: 4.44248061e+04} - {P: 10.0 atm, A: 3.31238228e+39, b: -7.82434163, Ea: 4.17721259e+04} - {P: 100.0 atm, A: 2.68765606e+28, b: -4.31510745, Ea: 3.80665531e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9 <=> C3H6 + CH3 # Reaction 2102 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.31802144e+57, b: -14.0132722, Ea: 5.22216763e+04} - {P: 0.1 atm, A: 2.11533307e+57, b: -13.6178037, Ea: 5.5375839e+04} - {P: 1.0 atm, A: 2.0231547e+53, b: -12.0256567, Ea: 5.7484892e+04} - {P: 10.0 atm, A: 4.77650923e+43, b: -8.81277619, Ea: 5.73612501e+04} - {P: 100.0 atm, A: 2.99954026e+26, b: -3.47712836, Ea: 5.3263557e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9 <=> TC4H9 # Reaction 2103 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.77258715e+59, b: -15.5127981, Ea: 4.24465458e+04} - {P: 0.1 atm, A: 1.46467336e+56, b: -13.9946385, Ea: 4.29907024e+04} - {P: 1.0 atm, A: 2.23785573e+48, b: -11.2863917, Ea: 4.18028818e+04} - {P: 10.0 atm, A: 1.45144498e+37, b: -7.63709644, Ea: 3.87752972e+04} - {P: 100.0 atm, A: 1.58476133e+25, b: -3.85678223, Ea: 3.47611859e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 <=> IC4H7-I1 # Reaction 2104 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.3e+55, b: -14.53, Ea: 7.38e+04} - {P: 1.0 atm, A: 5.0e+51, b: -13.02, Ea: 7.33e+04} - {P: 10.0 atm, A: 9.7e+48, b: -11.73, Ea: 7.37e+04} - {P: 100.0 atm, A: 4.86e+44, b: -9.84, Ea: 7.34e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: CWZ !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING - equation: IC4H7 <=> C3H4-A + CH3 # Reaction 2105 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.682e+54, b: -12.47531, Ea: 7.15978436e+04} - {P: 0.1 atm, A: 1.396e+55, b: -12.31844, Ea: 7.43852009e+04} - {P: 1.0 atm, A: 2.519e+55, b: -12.07106, Ea: 7.75106364e+04} - {P: 10.0 atm, A: 1.368e+55, b: -11.67732, Ea: 8.10161398e+04} - {P: 100.0 atm, A: 2.246e+54, b: -11.14216, Ea: 8.50228251e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H8 + HO2 <=> TC4H9O2 # Reaction 2106 rate-constant: {A: 0.104, b: 3.45, Ea: 4338.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR(J. PHYS. CHEM. A., 2011,115,10218) !\Comment: WARNING - equation: IC4H8 + HO2 <=> IC4H8O2H-T # Reaction 2107 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0133 atm, A: 6.62e+06, b: -0.14, Ea: 1.1076e+04} - {P: 1.0 atm, A: 7.2e+04, b: 0.88, Ea: 7816.0} - {P: 10.0 atm, A: 1.69e+16, b: -2.21, Ea: 1.3289e+04} - {P: 100.0 atm, A: 3.25e+26, b: -4.89, Ea: 1.9948e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + HO2 <=> TC4H8O2H-I # Reaction 2108 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 6.67e+14, b: -2.14, Ea: 1.4188e+04} - {P: 0.9869 atm, A: 6.25e+06, b: 0.64, Ea: 9073.0} - {P: 9.869 atm, A: 7.96e+06, b: 0.82, Ea: 8771.0} - {P: 98.69 atm, A: 2.05e+13, b: -0.82, Ea: 1.2919e+04} note: '\Author: WARNING !\Ref: ZADOR(J. PHYS. CHEM. A., 2011,115,10218) !\Comment: WARNING' - equation: IC4H8 + HO2 <=> IC4H8O + OH # Reaction 2109 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 1.18e+04, b: 2.29, Ea: 1.1321e+04} - {P: 0.9869 atm, A: 5.3e+04, b: 2.1, Ea: 1.1797e+04} - {P: 9.869 atm, A: 1.47e+09, b: 0.83, Ea: 1.4808e+04} - {P: 98.69 atm, A: 1.96e+17, b: -1.45, Ea: 2.1195e+04} note: '\Author: WARNING !\Ref: ZADOR(J. PHYS. CHEM. A., 2011,115,10218) !\Comment: WARNING' - equation: TC4H8O2H-I <=> IC4H8O + OH # Reaction 2110 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 5.23e+17, b: -2.97, Ea: 8215.0} - {P: 0.9869 atm, A: 4.39e+22, b: -3.9, Ea: 1.1424e+04} - {P: 9.869 atm, A: 4.0e+25, b: -4.5, Ea: 1.3952e+04} - {P: 98.69 atm, A: 1.21e+27, b: -4.66, Ea: 1.6324e+04} note: '\Author: WARNING !\Ref: ZADOR(J. PHYS. CHEM. A., 2011,115,10218) !\Comment: WARNING' - equation: IC4H7 + H <=> C3H4-A + CH4 # Reaction 2111 rate-constant: {A: 1232.0, b: 3.035, Ea: 2582.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: KLIPPENSTEIN & HARDING 2007 !\Comment: WARNING - equation: IC4H7 + OH <=> C3H4-A + CH3OH # Reaction 2112 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING' - equation: IC4H7 + CH3 <=> C3H4-A + C2H6 # Reaction 2113 rate-constant: {A: 3.0e+12, b: -0.32, Ea: -131.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7 + C2H5 <=> C3H4-A + C3H8 # Reaction 2114 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: IC4H7 + C2H3 <=> C3H4-A + C3H6 # Reaction 2115 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: IC4H7-I1 + CH3 <=> C3H4-A + C2H6 # Reaction 2116 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING' - equation: IC4H7-I1 + CH3 <=> C3H4-P + C2H6 # Reaction 2117 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7 + C2H5 <=> C2H4 + IC4H8 # Reaction 2118 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING - equation: IC4H7 + HCO <=> IC4H8 + CO # Reaction 2119 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7-I1 + HCO <=> IC4H8 + CO # Reaction 2120 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7-I1 + O <=> C3H6 + HCO # Reaction 2121 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7-I1 + OH => C3H6 + HCO + H # Reaction 2122 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7-I1 + HO2 => C3H6 + HCO + OH # Reaction 2123 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7 + O <=> IC3H5CHO + H # Reaction 2124 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING - equation: IC4H7 + OH => IC3H5CHO + H + H # Reaction 2125 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.3e+37, b: -6.71, Ea: 2.9306e+04} - {P: 1.0 atm, A: 4.2e+32, b: -5.16, Ea: 3.0126e+04} - {P: 10.0 atm, A: 1.6e+20, b: -1.56, Ea: 2.633e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING - equation: IC4H7 + O2 => C3H4-A + CH2O + OH # Reaction 2126 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 4.99e+15, b: -1.4, Ea: 2.2428e+04} - {P: 10.0 atm, A: 2.18e+21, b: -2.85, Ea: 3.0755e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: IC4H7 + O2 <=> IC3H5CHO + OH # Reaction 2127 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 1.82e+13, b: -0.41, Ea: 2.2859e+04} - {P: 10.0 atm, A: 2.47e+13, b: -0.45, Ea: 2.3017e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> IC4H7-I1OO # Reaction 2128 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.71e+26, b: -6.57, Ea: 6937.0} - {P: 0.1 atm, A: 2.51e+34, b: -8.4, Ea: 4828.0} - {P: 0.316 atm, A: 9.99e+37, b: -9.13, Ea: 5553.0} - {P: 1.0 atm, A: 1.28e+40, b: -9.39, Ea: 6832.0} - {P: 3.16 atm, A: 8.2e+39, b: -8.99, Ea: 7829.0} - {P: 10.0 atm, A: 4.15e+37, b: -8.01, Ea: 8148.0} - {P: 31.6 atm, A: 8.57e+33, b: -6.68, Ea: 7744.0} - {P: 100.0 atm, A: 8.1e+29, b: -5.32, Ea: 6909.0} note: '\Author: NL WARNING !\Ref: X. CHEN AND F. GOLDSMITH(2017) !\Comment: WARNING' - equation: IC4H7-I1OO <=> TC3H6CHO + O # Reaction 2129 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: NL !\Ref: ANALOGY TO C2H3OO<=>CH2CHO+O !\Comment: WARNING' - equation: IC4H7-I1OO <=> CH3CHO + CH3CO # Reaction 2130 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: NL !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO !\Comment: WARNING' - equation: IC4H7-I1OO => CH3CHO + CH3 + CO # Reaction 2131 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: NL !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> TC3H6CHO + O # Reaction 2132 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.84e+09, b: 0.83, Ea: 1963.0} - {P: 0.1 atm, A: 2.34e+09, b: 0.81, Ea: 2049.0} - {P: 0.316 atm, A: 4.1e+09, b: 0.74, Ea: 2250.0} - {P: 1.0 atm, A: 1.91e+10, b: 0.55, Ea: 2807.0} - {P: 3.16 atm, A: 4.47e+11, b: 0.18, Ea: 4014.0} - {P: 10.0 atm, A: 2.99e+13, b: -0.31, Ea: 5862.0} - {P: 31.6 atm, A: 3.85e+14, b: -0.59, Ea: 7713.0} - {P: 100.0 atm, A: 3.47e+13, b: -0.24, Ea: 8639.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> IC3H6CO + OH # Reaction 2133 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 16.1, b: 2.92, Ea: 6822.0} - {P: 0.1 atm, A: 18.1, b: 2.91, Ea: 6863.0} - {P: 0.316 atm, A: 23.8, b: 2.88, Ea: 6959.0} - {P: 1.0 atm, A: 52.7, b: 2.78, Ea: 7238.0} - {P: 3.16 atm, A: 377.0, b: 2.55, Ea: 7948.0} - {P: 10.0 atm, A: 1.46e+04, b: 2.11, Ea: 9356.0} - {P: 31.6 atm, A: 1.1e+06, b: 1.61, Ea: 1.133e+04} - {P: 100.0 atm, A: 7.33e+06, b: 1.42, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> IC3H5CHO + OH # Reaction 2134 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.51e+14, b: -0.85, Ea: 1319.0} - {P: 0.1 atm, A: 4.73e+14, b: -0.85, Ea: 1337.0} - {P: 0.316 atm, A: 6.2e+14, b: -0.89, Ea: 1430.0} - {P: 1.0 atm, A: 2.46e+15, b: -1.05, Ea: 1912.0} - {P: 3.16 atm, A: 7.29e+16, b: -1.46, Ea: 3194.0} - {P: 10.0 atm, A: 4.24e+18, b: -1.93, Ea: 5094.0} - {P: 31.6 atm, A: 1.18e+19, b: -2.01, Ea: 6666.0} - {P: 100.0 atm, A: 8.16e+16, b: -1.34, Ea: 7005.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> CH3 + CH3COCHO # Reaction 2135 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.83e+08, b: 0.36, Ea: 259.0} - {P: 0.1 atm, A: 4.18e+08, b: 0.35, Ea: 291.3} - {P: 0.316 atm, A: 5.81e+08, b: 0.31, Ea: 409.8} - {P: 1.0 atm, A: 2.39e+09, b: 0.14, Ea: 914.8} - {P: 3.16 atm, A: 7.4e+10, b: -0.27, Ea: 2220.0} - {P: 10.0 atm, A: 5.24e+12, b: -0.77, Ea: 4175.0} - {P: 31.6 atm, A: 5.09e+13, b: -1.0, Ea: 6127.0} - {P: 100.0 atm, A: 4.68e+12, b: -0.64, Ea: 7364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> CH3CO + CH3CHO # Reaction 2136 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.0e+14, b: -1.31, Ea: 1709.0} - {P: 0.1 atm, A: 8.24e+14, b: -1.31, Ea: 1718.0} - {P: 0.316 atm, A: 1.05e+15, b: -1.34, Ea: 1797.0} - {P: 1.0 atm, A: 4.18e+15, b: -1.51, Ea: 2274.0} - {P: 3.16 atm, A: 2.3e+18, b: -2.27, Ea: 4429.0} - {P: 10.0 atm, A: 3.06e+17, b: -2.0, Ea: 4528.0} - {P: 31.6 atm, A: 4.91e+18, b: -2.29, Ea: 6709.0} - {P: 100.0 atm, A: 1.11e+16, b: -1.48, Ea: 6906.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> CH3COCH3 + HCO # Reaction 2137 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 0.316 atm, A: 3.73e+18, b: -1.93, Ea: 2246.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 3.16 atm, A: 5.19e+20, b: -2.52, Ea: 4032.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 31.6 atm, A: 1.56e+23, b: -3.14, Ea: 7824.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7-I1 + O2 <=> CO2 + IC3H7 # Reaction 2138 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+16, b: -1.77, Ea: 2160.0} - {P: 0.1 atm, A: 1.69e+16, b: -1.77, Ea: 2164.0} - {P: 0.316 atm, A: 2.12e+16, b: -1.8, Ea: 2236.0} - {P: 1.0 atm, A: 8.51e+16, b: -1.97, Ea: 2709.0} - {P: 3.16 atm, A: 2.85e+18, b: -2.39, Ea: 4025.0} - {P: 10.0 atm, A: 1.2e+20, b: -2.81, Ea: 5858.0} - {P: 31.6 atm, A: 6.93e+20, b: -2.98, Ea: 7748.0} - {P: 100.0 atm, A: 9.18e+18, b: -2.39, Ea: 8508.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + HO2 <=> IC4H7OOH # Reaction 2139 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.1e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 3.3e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 3.64e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 3.9e+34, b: -6.795, Ea: 7654.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H7 + HO2 <=> IC4H7O + OH # Reaction 2140 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.88e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 1.0e+13, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 1.6e+18, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 4.81e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + HO2 <=> IC3H5CHO + H2O # Reaction 2141 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7OOH <=> IC3H5CHO + H2O # Reaction 2142 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7OOH <=> IC4H7O + OH # Reaction 2143 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: DECOMP BELONGS TO THE ALLYL+HO2 MECHANISM.' - equation: IC4H7O <=> C3H5-T + CH2O # Reaction 2144 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 7.26e+06, b: 0.182, Ea: 1.78155e+04} - {P: 0.01 atm, A: 6.97e+16, b: -2.5, Ea: 2.08787e+04} - {P: 0.1 atm, A: 6.64e+23, b: -4.23, Ea: 2.3565e+04} - {P: 1.0 atm, A: 1.07e+26, b: -4.56, Ea: 2.46229e+04} - {P: 10.0 atm, A: 6.5e+29, b: -5.37, Ea: 2.6645e+04} - {P: 100.0 atm, A: 4.63e+31, b: -5.59, Ea: 2.89153e+04} - {P: 1000.0 atm, A: 8.52e+25, b: -3.61, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7O <=> IC3H5CHO + H # Reaction 2145 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.0e+15, b: -2.31, Ea: 1.46679e+04} - {P: 0.01 atm, A: 1.5e+22, b: -3.96, Ea: 1.8283e+04} - {P: 0.1 atm, A: 1.95e+23, b: -3.99, Ea: 1.91433e+04} - {P: 1.0 atm, A: 1.15e+25, b: -4.24, Ea: 2.03112e+04} - {P: 10.0 atm, A: 1.76e+28, b: -4.89, Ea: 2.27652e+04} - {P: 100.0 atm, A: 1.41e+27, b: -4.28, Ea: 2.37706e+04} - {P: 1000.0 atm, A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7O <=> C3H6 + HCO # Reaction 2146 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.62e+16, b: -2.84, Ea: 1.3197e+04} - {P: 0.01 atm, A: 1.26e+20, b: -3.53, Ea: 1.54692e+04} - {P: 0.1 atm, A: 2.13e+21, b: -3.64, Ea: 1.65845e+04} - {P: 1.0 atm, A: 1.07e+24, b: -4.16, Ea: 1.8985e+04} - {P: 10.0 atm, A: 8.42e+25, b: -4.4, Ea: 2.23826e+04} - {P: 100.0 atm, A: 1.86e+21, b: -2.73, Ea: 2.36588e+04} - {P: 1000.0 atm, A: 4.75e+08, b: 1.14, Ea: 2.09225e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7O-1 <=> C3H5-T + CH2O # Reaction 2147 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.3e+09, b: -0.638, Ea: 1.97478e+04} - {P: 0.01 atm, A: 3.36e+21, b: -3.9, Ea: 2.39452e+04} - {P: 0.1 atm, A: 2.91e+29, b: -5.9, Ea: 2.72497e+04} - {P: 1.0 atm, A: 1.83e+34, b: -6.94, Ea: 3.06904e+04} - {P: 10.0 atm, A: 9.72e+33, b: -6.5, Ea: 3.30025e+04} - {P: 100.0 atm, A: 2.68e+27, b: -4.26, Ea: 3.33056e+04} - {P: 1000.0 atm, A: 8.81e+14, b: -0.326, Ea: 3.15531e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7O-1 <=> IC3H5CHO + H # Reaction 2148 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.93e+24, b: -5.05, Ea: 2.01084e+04} - {P: 0.01 atm, A: 2.14e+28, b: -5.8, Ea: 2.22194e+04} - {P: 0.1 atm, A: 1.93e+32, b: -6.64, Ea: 2.51082e+04} - {P: 1.0 atm, A: 8.6e+34, b: -7.11, Ea: 2.82091e+04} - {P: 10.0 atm, A: 2.17e+34, b: -6.64, Ea: 3.06476e+04} - {P: 100.0 atm, A: 4.17e+28, b: -4.71, Ea: 3.12319e+04} - {P: 1000.0 atm, A: 3.98e+18, b: -1.62, Ea: 3.01298e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7O-1 <=> C3H6 + HCO # Reaction 2149 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.23e+26, b: -5.84, Ea: 1.93569e+04} - {P: 0.01 atm, A: 1.32e+29, b: -6.21, Ea: 2.12936e+04} - {P: 0.1 atm, A: 3.47e+32, b: -6.96, Ea: 2.41973e+04} - {P: 1.0 atm, A: 1.44e+36, b: -7.76, Ea: 2.80078e+04} - {P: 10.0 atm, A: 9.72e+37, b: -8.02, Ea: 3.23946e+04} - {P: 100.0 atm, A: 2.43e+31, b: -5.81, Ea: 3.42958e+04} - {P: 1000.0 atm, A: 3.73e+14, b: -0.726, Ea: 3.20083e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5-T + CH2O <=> IC3H5CHO + H # Reaction 2150 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.6e+04, b: 2.26, Ea: 1510.3} - {P: 0.01 atm, A: 5.13e+04, b: 2.17, Ea: 1675.5} - {P: 0.1 atm, A: 3.99e+05, b: 1.91, Ea: 2218.3} - {P: 1.0 atm, A: 1.75e+07, b: 1.45, Ea: 3428.0} - {P: 10.0 atm, A: 1.35e+09, b: 0.933, Ea: 5173.0} - {P: 100.0 atm, A: 2.24e+11, b: 0.357, Ea: 8001.3} - {P: 1000.0 atm, A: 6.01e+05, b: 2.09, Ea: 7895.6} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: C3H5-T + CH2O <=> C3H6 + HCO # Reaction 2151 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.11e+07, b: 1.09, Ea: 1807.2} - {P: 0.01 atm, A: 2.47e+07, b: 0.993, Ea: 1994.9} - {P: 0.1 atm, A: 2.47e+08, b: 0.704, Ea: 2596.2} - {P: 1.0 atm, A: 1.42e+10, b: 0.209, Ea: 3934.2} - {P: 10.0 atm, A: 3.45e+13, b: -0.726, Ea: 6944.3} - {P: 100.0 atm, A: 3.31e+14, b: -0.866, Ea: 1.09657e+04} - {P: 1000.0 atm, A: 16.5, b: 3.17, Ea: 9399.8} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING' - equation: IC4H7 + CH3O2 <=> IC4H7O + CH3O # Reaction 2152 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.576e+10, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 2.0e+13, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 3.2e+18, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 9.62e+17, b: -1.228, Ea: 7798.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+CH3O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC4H7 + O2 <=> IC4H7O2 # Reaction 2153 rate-constant: {A: 1.09e+10, b: 0.56725, Ea: 2290.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: HPL ONLY - equation: IC4H7O2 <=> IC4H6OOH-I # Reaction 2154 rate-constant: {A: 1.41e+05, b: 1.83586, Ea: 1.982e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING - equation: IC4H7O2 <=> CCYCCOOC-T1 # Reaction 2155 rate-constant: {A: 7.23e-16, b: 7.93, Ea: 1.598e+04} note: '\Author: NL !\Ref: SUN ET AL. PCCP(2019) !\Comment: WARNING' - equation: IC4H7O2 <=> C2CYCOOC-I1 # Reaction 2156 rate-constant: {A: 1.47e-04, b: 4.68, Ea: 1.888e+04} note: '\Author: NL !\Ref: SUN ET AL. PCCP(2019) !\Comment: WARNING' - equation: IC4H7O2 <=> IC4H7O + O # Reaction 2157 rate-constant: {A: 1.82e+14, b: 0.0, Ea: 6.062e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING - equation: IC4H7O2 <=> IC3H5CHO + OH # Reaction 2158 rate-constant: {A: 1.52e+09, b: 1.02524, Ea: 3.946e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: IC4H6OOH-I <=> CVCYCCOC + OH # Reaction 2159 rate-constant: {A: 6.82e+12, b: -0.34545, Ea: 4.214e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING - equation: IC4H6OOH-I <=> C3H4-A + CH2O2H # Reaction 2160 rate-constant: {A: 1.18e+12, b: 0.91203, Ea: 5.139e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: IC4H6OOH-I <=> IC3H5CHO + OH # Reaction 2161 rate-constant: {A: 2.42e+09, b: 0.8739, Ea: 5.409e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: CCYCCOOC-T1 <=> CCYC2OCO # Reaction 2162 rate-constant: {A: 4.56e+11, b: 0.92729, Ea: 1.747e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: CCYCCOOC-T1 <=> CCYCCOOC-I2 # Reaction 2163 rate-constant: {A: 3.56e+13, b: 0.0, Ea: 3.882e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: CCYCCOOC-I2 <=> CHOIC3H6O # Reaction 2164 rate-constant: {A: 3.19e+14, b: 0.0, Ea: 3000.0} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: C2CYCOOC-I1 <=> IC3H5OOCH2 # Reaction 2165 rate-constant: {A: 4.41e+13, b: -0.22618, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: IC3H5OOCH2 <=> CH3COCH2 + CH2O # Reaction 2166 rate-constant: {A: 1.41e+10, b: 0.0, Ea: 1000.0} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: CHOIC3H6O <=> CH3CHCHO + CH2O # Reaction 2167 rate-constant: {A: 4.3e+12, b: 0.0, Ea: 9780.0} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: CCYC2OCO <=> CCYCCO-T1 + CH2O # Reaction 2168 rate-constant: {A: 1.74e+13, b: 0.0, Ea: 1.815e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: C2CYCOOC-I1 <=> CCYC2OCO # Reaction 2169 rate-constant: {A: 1.21e+13, b: 0.1018, Ea: 2.032e+04} note: '\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING' - equation: CCYCCO-T1 => CH3 + CH2CO # Reaction 2170 duplicate: true rate-constant: {A: 1.41e+10, b: 0.0, Ea: 1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCYCCO-T1 => CH3 + CH2CO # Reaction 2171 duplicate: true rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCYCCOC + OH => C3H4-A + HCO + H2O # Reaction 2172 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCYCCOC + O => C3H4-A + HCO + OH # Reaction 2173 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCYCCOC + HO2 => C3H4-A + HCO + H2O2 # Reaction 2174 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCYCCOC + H => C3H4-A + HCO + H2 # Reaction 2175 rate-constant: {A: 1.76e+07, b: 2.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCYCCOC + CH3 => C3H4-A + HCO + CH4 # Reaction 2176 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCYCCOC + CH3O2 => C3H4-A + HCO + CH3O2H # Reaction 2177 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + IC4H7O2 <=> IC4H7O + IC4H7O # Reaction 2178 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.94e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 5.0e+12, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 8.0e+17, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 2.4e+17, b: -1.228, Ea: 7798.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: !A/ 2_NL\ FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 !\Ref: WARNING !\Comment: WARNING - equation: IC4H7O2 + IC4H7O2 => IC4H7O + IC4H7O + O2 # Reaction 2179 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: NL !\Ref: ALKANES ESTIMATED !\Comment: WARNING - equation: IC4H7O2 + CH3CO3 => IC4H7O + CH3CO2 + O2 # Reaction 2180 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7O2 + C2H5O2 => IC4H7O + C2H5O + O2 # Reaction 2181 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7O2 + NC3H7O2 => IC4H7O + NC3H7O + O2 # Reaction 2182 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7O2 + IC3H7O2 => IC4H7O + IC3H7O + O2 # Reaction 2183 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7O2 + PC4H9O2 => IC4H7O + PC4H9O + O2 # Reaction 2184 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7O2 + SC4H9O2 => IC4H7O + SC4H9O + O2 # Reaction 2185 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: NL !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + NC3H7O2 <=> IC4H7O + NC3H7O # Reaction 2186 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING - equation: IC4H7 + PC4H9O2 <=> IC4H7O + PC4H9O # Reaction 2187 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H7 + SC4H9O2 <=> IC4H7O + SC4H9O # Reaction 2188 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H7 + IC3H7O2 <=> IC4H7O + IC3H7O # Reaction 2189 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H7 + TC4H9O2 <=> IC4H7O + TC4H9O # Reaction 2190 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC4H8 + OH <=> IC4H7OH + H # Reaction 2191 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 2.67e+13, b: 0.05, Ea: 1.0611e+04} - {P: 0.01 atm, A: 2.75e+13, b: 0.05, Ea: 1.0623e+04} - {P: 0.013 atm, A: 2.87e+13, b: 0.04, Ea: 1.0634e+04} - {P: 0.025 atm, A: 1.59e+14, b: -0.16, Ea: 1.1125e+04} - {P: 0.1 atm, A: 3.1e+14, b: -0.22, Ea: 1.1407e+04} - {P: 0.1315 atm, A: 3.78e+14, b: -0.24, Ea: 1.1458e+04} - {P: 1.0 atm, A: 9.15e+07, b: 1.42, Ea: 1.0087e+04} - {P: 10.0 atm, A: 3.66e+05, b: 2.14, Ea: 1.041e+04} - {P: 100.0 atm, A: 819.0, b: 2.84, Ea: 1.0481e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING - equation: IC4H8 + OH <=> IC3H5OH + CH3 # Reaction 2192 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 1.29e+06, b: 1.65, Ea: 1233.0} - {P: 0.01 atm, A: 1.82e+04, b: 2.1, Ea: 1162.0} - {P: 0.013 atm, A: 2040.0, b: 2.48, Ea: 1128.0} - {P: 0.025 atm, A: 288.0, b: 2.8, Ea: 1152.0} - {P: 0.1 atm, A: 14.0, b: 3.21, Ea: 1208.0} - {P: 0.1315 atm, A: 7.71, b: 3.29, Ea: 1216.0} - {P: 1.0 atm, A: 1.13e+04, b: 2.5, Ea: 3238.0} - {P: 10.0 atm, A: 2.41e+19, b: -1.74, Ea: 1.3107e+04} - {P: 100.0 atm, A: 0.33, b: 3.7, Ea: 3665.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: IC4H8 + OH <=> SC4H7OH-I + H # Reaction 2193 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 3.47e+06, b: 1.53, Ea: 4288.0} - {P: 0.01 atm, A: 1.08e+07, b: 1.34, Ea: 4576.0} - {P: 0.013 atm, A: 9.76e+06, b: 1.33, Ea: 4589.0} - {P: 0.025 atm, A: 5.14e+06, b: 1.36, Ea: 4594.0} - {P: 0.1 atm, A: 3.13e+05, b: 1.69, Ea: 4603.0} - {P: 0.1315 atm, A: 1.39e+05, b: 1.8, Ea: 4603.0} - {P: 1.0 atm, A: 103.0, b: 2.83, Ea: 4530.0} - {P: 10.0 atm, A: 0.034, b: 3.89, Ea: 4390.0} - {P: 100.0 atm, A: 4.46e-06, b: 5.03, Ea: 4132.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: SINEAD, MOD 0509 KWZ' - equation: IC4H8 + OH <=> CH3COCH3 + CH3 # Reaction 2194 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 6.93e+05, b: 1.49, Ea: -536.0} - {P: 0.01 atm, A: 5940.0, b: 2.01, Ea: -560.0} - {P: 0.013 atm, A: 1100.0, b: 2.22, Ea: -680.0} - {P: 0.025 atm, A: 107.0, b: 2.5, Ea: -759.0} - {P: 0.1 atm, A: 0.783, b: 3.1, Ea: -919.0} - {P: 0.1315 atm, A: 0.307, b: 3.22, Ea: -946.0} - {P: 1.0 atm, A: 3.16e-04, b: 4.05, Ea: -1144.0} - {P: 10.0 atm, A: 7.59e-06, b: 4.49, Ea: -680.0} - {P: 100.0 atm, A: 5.45e-05, b: 4.22, Ea: 1141.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: IC4H8 + OH <=> IC4H8OH-IT # Reaction 2195 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 2.3e+78, b: -20.7, Ea: 3.2402e+04} - {P: 0.0013 atm, A: 6.41e+59, b: -15.84, Ea: 1.1594e+04} - {P: 0.01 atm, A: 2.74e+77, b: -20.0, Ea: 3.3874e+04} - {P: 0.01 atm, A: 7.28e+59, b: -15.51, Ea: 1.2898e+04} - {P: 0.013 atm, A: 1.07e+76, b: -19.58, Ea: 3.2874e+04} - {P: 0.013 atm, A: 2.79e+59, b: -15.34, Ea: 1.2913e+04} - {P: 0.025 atm, A: 3.68e+73, b: -18.79, Ea: 3.1361e+04} - {P: 0.025 atm, A: 2.65e+58, b: -14.93, Ea: 1.2936e+04} - {P: 0.1 atm, A: 1.04e+68, b: -17.01, Ea: 2.7909e+04} - {P: 0.1 atm, A: 1.35e+56, b: -14.04, Ea: 1.2945e+04} - {P: 0.132 atm, A: 7.23e+66, b: -16.64, Ea: 2.7162e+04} - {P: 0.132 atm, A: 3.98e+55, b: -13.85, Ea: 1.2887e+04} - {P: 1.0 atm, A: 1.95e+59, b: -14.17, Ea: 2.3079e+04} - {P: 1.0 atm, A: 1.55e+50, b: -12.04, Ea: 1.1493e+04} - {P: 10.0 atm, A: 7.58e+53, b: -12.23, Ea: 2.2976e+04} - {P: 10.0 atm, A: 6.41e+41, b: -9.35, Ea: 8921.0} - {P: 100.0 atm, A: 1.43e+48, b: -10.23, Ea: 2.3772e+04} - {P: 100.0 atm, A: 2.3e+32, b: -6.31, Ea: 6088.0} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: IC4H8 + OH <=> IC4H8OH-TI # Reaction 2196 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 2.14e+59, b: -15.84, Ea: 1.1594e+04} - {P: 0.0013 atm, A: 7.68e+77, b: -20.7, Ea: 3.2402e+04} - {P: 0.01 atm, A: 2.43e+59, b: -15.51, Ea: 1.2898e+04} - {P: 0.01 atm, A: 9.13e+76, b: -20.0, Ea: 3.3874e+04} - {P: 0.013 atm, A: 9.3e+58, b: -15.34, Ea: 1.2913e+04} - {P: 0.013 atm, A: 3.55e+75, b: -19.58, Ea: 3.2874e+04} - {P: 0.025 atm, A: 8.83e+57, b: -14.93, Ea: 1.2936e+04} - {P: 0.025 atm, A: 1.23e+73, b: -18.79, Ea: 3.1361e+04} - {P: 0.1 atm, A: 4.5e+55, b: -14.04, Ea: 1.2945e+04} - {P: 0.1 atm, A: 3.45e+67, b: -17.01, Ea: 2.7909e+04} - {P: 0.132 atm, A: 1.33e+55, b: -13.85, Ea: 1.2887e+04} - {P: 0.132 atm, A: 2.41e+66, b: -16.64, Ea: 2.7162e+04} - {P: 1.0 atm, A: 5.18e+49, b: -12.04, Ea: 1.1493e+04} - {P: 1.0 atm, A: 6.5e+58, b: -14.17, Ea: 2.3079e+04} - {P: 10.0 atm, A: 2.14e+41, b: -9.35, Ea: 8921.0} - {P: 10.0 atm, A: 2.53e+53, b: -12.23, Ea: 2.2976e+04} - {P: 100.0 atm, A: 7.65e+31, b: -6.31, Ea: 6088.0} - {P: 100.0 atm, A: 4.78e+47, b: -10.23, Ea: 2.3772e+04} note: '\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING' - equation: IC3H5CO <=> IC3H4CHO-A # Reaction 2197 rate-constant: {A: 3.65e+05, b: 1.98, Ea: 3.5142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H4CHO-A + HO2 <=> OVCC(VC)COJ + OH # Reaction 2198 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.98e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 1.01e+13, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 1.61e+18, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 4.81e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H4CHO-A + HO2 <=> OVCC(VC)COOH # Reaction 2199 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.09e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 3.3e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 3.63e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 3.9e+34, b: -6.795, Ea: 7654.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCC(VC)COOH <=> OVCC(VC)COJ + OH # Reaction 2200 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.01e+53, b: -12.285, Ea: 5.2661e+04} - {P: 1.0 atm, A: 3.02e+52, b: -11.592, Ea: 5.4256e+04} - {P: 10.0 atm, A: 4.92e+46, b: -9.608, Ea: 5.3425e+04} - {P: 100.0 atm, A: 6.01e+36, b: -6.499, Ea: 4.9934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCC(VC)COJ <=> IC4YAA + H # Reaction 2201 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.14e+16, b: -1.924, Ea: 1.5969e+04} - {P: 1.0 atm, A: 5.85e+17, b: -2.091, Ea: 1.6747e+04} - {P: 10.0 atm, A: 2.56e+22, b: -3.172, Ea: 1.9951e+04} - {P: 100.0 atm, A: 2.62e+25, b: -3.763, Ea: 2.3165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA + H <=> IC4YAA-R + H2 # Reaction 2202 rate-constant: {A: 1.43e+06, b: 2.357, Ea: 1577.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA + O2 <=> IC4YAA-R + HO2 # Reaction 2203 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.07e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA + O <=> IC4YAA-R + OH # Reaction 2204 rate-constant: {A: 1.44e+13, b: 0.0, Ea: 1389.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA + OH <=> IC4YAA-R + H2O # Reaction 2205 rate-constant: {A: 7.46e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA + HO2 <=> IC4YAA-R + H2O2 # Reaction 2206 rate-constant: {A: 2.36e-04, b: 4.92, Ea: 3684.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA + CH3 <=> IC4YAA-R + CH4 # Reaction 2207 rate-constant: {A: 2.5, b: 3.634, Ea: 4329.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4YAA-R => CO + C2H3CO # Reaction 2208 rate-constant: {A: 1.28e+20, b: -1.89, Ea: 3.446e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H6OOH-I + HO2 <=> IC4H6Q2-II # Reaction 2209 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1340.0} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5570.0} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7850.0} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6500.0} - {P: 100.0 atm, A: 4.73e+25, b: -4.13, Ea: 2920.0} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITHJPCA 2012, 116(13), PP 3325 3346 \COMMENT !\Comment: WARNING' - equation: IC4H6OOH-I + HO2 <=> IC4QA-AOJ + OH # Reaction 2210 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.88e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 1.0e+13, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 1.6e+18, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 4.81e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H6Q2-II <=> IC4QA-AOJ + OH # Reaction 2211 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.4267e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.4194e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.2468e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.6333e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4QA-AOJ <=> OVCC(VC)COOH + H # Reaction 2212 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+15, b: -2.106, Ea: 8436.0} - {P: 1.0 atm, A: 3.16e+16, b: -2.026, Ea: 8588.0} - {P: 10.0 atm, A: 2.39e+21, b: -3.176, Ea: 1.0993e+04} - {P: 100.0 atm, A: 3.92e+27, b: -4.661, Ea: 1.5643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H6OOH-I + O2 <=> CVC(COOJ)COOH # Reaction 2213 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.55e+77, b: -21.5, Ea: 1.9972e+04} - {P: 1.0 atm, A: 4.57e+74, b: -20.38, Ea: 2.0396e+04} - {P: 10.0 atm, A: 1.02e+69, b: -18.34, Ea: 1.9667e+04} - {P: 1000.0 atm, A: 5.45e+09, b: 0.567, Ea: 2290.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVC(COOJ)COOH => OVCC(VC)COOH + OH # Reaction 2214 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 18.7, b: 2.4, Ea: 1.6235e+04} - {P: 1.0 atm, A: 1.81e+29, b: -6.09, Ea: 2.6226e+04} - {P: 10.0 atm, A: 1.13e+25, b: -4.61, Ea: 2.5521e+04} - {P: 1000.0 atm, A: 9.4e+04, b: 1.836, Ea: 1.982e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-A + CH3 (+M) <=> C4H8-1 (+M) # Reaction 2215 type: falloff low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.4} efficiencies: {AR: 0.7, CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: IC4H8 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H8-1 \MECHCOMMENTS: PC4H9O AND SC4H9O MOVED TO N-BUTANE MECHANISM \MECHCOMMENTS: IF SIMULATING BUTENE, OR ANY MECHANISM THAT IS DEPENDENT ON BUTENE, DON'T REMOVE BUTANOL \MECHCOMMENTS: PC4H8OH-1: THIS SPECIES HAS NO FORMATION PATHWAYS IN THE MODEL, IT SHOULD BE REMOVED, MAYBE THIS IS A PART OF THE BUTANOL CHEMISTRY ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING - equation: C2H5 + C2H3 (+M) <=> C4H8-1 (+M) # Reaction 2216 type: falloff low-P-rate-constant: {A: 1.55e+56, b: -11.79, Ea: 8984.5} high-P-rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.198, T3: 2277.9, T1: 6.0e+04, T2: 5723.2} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING' - equation: C4H71-4 + H (+M) <=> C4H8-1 (+M) # Reaction 2217 type: falloff low-P-rate-constant: {A: 3.01e+48, b: -9.32, Ea: 5833.6} high-P-rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.498, T3: 1314.0, T1: 1314.0, T2: 5.0e+04} efficiencies: {AR: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING' - equation: C4H8-1 <=> C4H71-3 + H # Reaction 2218 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.59e+62, b: -15.388, Ea: 9.839e+04} - {P: 0.01 atm, A: 2.86e+63, b: -15.341, Ea: 1.01589e+05} - {P: 0.1 atm, A: 3.25e+64, b: -15.255, Ea: 1.05036e+05} - {P: 1.0 atm, A: 1.35e+57, b: -12.776, Ea: 1.03861e+05} - {P: 10.0 atm, A: 1.63e+42, b: -8.199, Ea: 9.7893e+04} - {P: 100.0 atm, A: 5.83e+26, b: -3.586, Ea: 9.0516e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + H <=> C4H71-1 + H2 # Reaction 2219 duplicate: true rate-constant: {A: 2.63e+04, b: 2.83, Ea: 1.205e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING - equation: C4H8-1 + H <=> C4H71-1 + H2 # Reaction 2220 duplicate: true rate-constant: {A: 2.23e+04, b: 2.85, Ea: 1.171e+04} note: '\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING' - equation: C4H8-1 + O <=> C4H71-1 + OH # Reaction 2221 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C4H8-1 + H <=> C4H71-2 + H2 # Reaction 2222 rate-constant: {A: 2.37e+04, b: 2.85, Ea: 8917.0} note: '\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING' - equation: C4H8-1 + O <=> C4H71-2 + OH # Reaction 2223 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C4H8-1 + H <=> C4H71-3 + H2 # Reaction 2224 rate-constant: {A: 2420.0, b: 3.05, Ea: 1995.0} note: '\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING' - equation: C4H8-1 + O <=> C4H71-3 + OH # Reaction 2225 rate-constant: {A: 1.75e+11, b: 0.7, Ea: 5884.0} note: '\Author: WARNING !\Ref: IN ARAMCO !\Comment: WARNING' - equation: C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H # Reaction 2226 rate-constant: {A: 2.7e+04, b: 0.7, Ea: 5884.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C4H8-1 + CH3O <=> C4H71-3 + CH3OH # Reaction 2227 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H # Reaction 2228 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 8000.0} note: '\Author: WARNING !\Ref: IN ARAMCO(DECHAUX, J.C., OXID. COMM. 2, 95(1981)) !\Comment: WARNING' - equation: C4H8-1 + C3H5-A <=> C4H71-3 + C3H6 # Reaction 2229 rate-constant: {A: 7.9e+10, b: 0.0, Ea: 1.24e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(DECHAUX, J.C., OXID. COMM. 2, 95(1981)) !\Comment: WARNING' - equation: C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H # Reaction 2230 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING' - equation: C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H # Reaction 2231 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING' - equation: C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H # Reaction 2232 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING' - equation: C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H # Reaction 2233 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING' - equation: C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H # Reaction 2234 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING' - equation: C4H8-1 + IC4H9O2 <=> C4H71-3 + IC4H9O2H # Reaction 2235 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(WESTBROOK ESTIMATE) !\Comment: WARNING' - equation: C4H8-1 + TC4H9O2 <=> C4H71-3 + TC4H9O2H # Reaction 2236 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(WESTBROOK ESTIMATE) !\Comment: WARNING' - equation: C4H8-1 + H <=> C4H71-4 + H2 # Reaction 2237 rate-constant: {A: 3.84e+04, b: 2.87, Ea: 6611.0} note: '\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING' - equation: C4H8-1 + O <=> C4H71-4 + OH # Reaction 2238 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C4H10+O<=>PC4H9+OH !\Comment: WARNING' - equation: C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H # Reaction 2239 rate-constant: {A: 2380.0, b: 2.55, Ea: 1.649e+04} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C4H8-1 + CH3O <=> C4H71-4 + CH3OH # Reaction 2240 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C4H8-1 + CH3 <=> C4H71-1 + CH4 # Reaction 2241 rate-constant: {A: 719.0, b: 2.938, Ea: 1.3913e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + CH3 <=> C4H71-2 + CH4 # Reaction 2242 rate-constant: {A: 8.15e+05, b: 1.87, Ea: 1.379e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + CH3 <=> C4H71-3 + CH4 # Reaction 2243 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C4H8-1 + CH3 <=> C4H71-4 + CH4 # Reaction 2244 rate-constant: {A: 540.0, b: 3.01, Ea: 1.08e+04} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C4H8-1 + HO2 <=> C4H71-1 + H2O2 # Reaction 2245 rate-constant: {A: 957.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C4H8-1 + HO2 <=> C4H71-2 + H2O2 # Reaction 2246 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C4H8-1 + HO2 <=> C4H71-3 + H2O2 # Reaction 2247 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: *2' - equation: C4H8-1 + HO2 <=> C4H71-4 + H2O2 # Reaction 2248 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C4H8-1 + O2 <=> C4H71-1 + HO2 # Reaction 2249 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + O2 <=> C4H71-2 + HO2 # Reaction 2250 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + O2 <=> C4H71-3 + HO2 # Reaction 2251 rate-constant: {A: 48.8, b: 3.48, Ea: 3.48e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C4H8-1 + O2 <=> C4H71-4 + HO2 # Reaction 2252 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + OH <=> C4H71-1 + H2O # Reaction 2253 rate-constant: {A: 6.93e+06, b: 1.92, Ea: 4962.04} note: '\Author: WARNING !\Ref: SUBITH S. VASU ET AL. J. PHYS. CHEM. A 2011, 115, 2549 C2556 !\Comment: WARNING' - equation: C4H8-1 + OH <=> C4H71-2 + H2O # Reaction 2254 rate-constant: {A: 3.0e+06, b: 1.97, Ea: 2847.66} note: '\Author: WARNING !\Ref: SUBITH S. VASU ET AL. J. PHYS. CHEM. A 2011, 115, 2549 C2556 !\Comment: WARNING' - equation: C4H8-1 + OH <=> C4H71-3 + H2O # Reaction 2255 rate-constant: {A: 1.616e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C4H8-1 + OH <=> C4H71-4 + H2O # Reaction 2256 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + CH3 <=> C4H6-1 # Reaction 2257 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03947 atm, A: 9.66e+49, b: -11.38, Ea: 1.321e+04} - {P: 0.07895 atm, A: 8.14e+47, b: -10.7, Ea: 1.269e+04} - {P: 0.1579 atm, A: 4.36e+45, b: -9.96, Ea: 1.205e+04} - {P: 0.3158 atm, A: 1.57e+43, b: -9.17, Ea: 1.132e+04} - {P: 1.0 atm, A: 6.76e+38, b: -7.79, Ea: 9903.0} - {P: 3.162 atm, A: 1.79e+34, b: -6.36, Ea: 8314.0} - {P: 10.0 atm, A: 4.76e+29, b: -4.94, Ea: 6643.0} - {P: 31.62 atm, A: 2.22e+25, b: -3.61, Ea: 4999.0} - {P: 100.0 atm, A: 3.14e+21, b: -2.43, Ea: 3495.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H8-1 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H6-1 \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ /YL WORK ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6-1 <=> C2H + C2H5 # Reaction 2258 rate-constant: {A: 3.8063e+21, b: -1.3326, Ea: 1.2546e+05} note: '\Author: KPS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE' - equation: C4H6-1 <=> C4H5-1 + H # Reaction 2259 rate-constant: {A: 2.0879e+16, b: -0.135, Ea: 1.3243e+05} note: '\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE' - equation: C4H6-1 <=> C4H5-3 + H # Reaction 2260 rate-constant: {A: 1.3277e+18, b: -0.6033, Ea: 9.8031e+04} note: '\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE' - equation: C4H6-1 <=> C4H5-4 + H # Reaction 2261 rate-constant: {A: 2.0973e+30, b: -5.4714, Ea: 1.0946e+05} note: '\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE' - equation: C4H71-3 <=> C4H6 + H # Reaction 2262 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.38e+68, b: -16.66, Ea: 7.061e+04} - {P: 0.01 atm, A: 4.87e+41, b: -9.36, Ea: 5.493e+04} - {P: 0.1 atm, A: 2.04e+65, b: -15.47, Ea: 7.185e+04} - {P: 0.1 atm, A: 2.09e+35, b: -7.16, Ea: 5.367e+04} - {P: 1.0 atm, A: 1.25e+62, b: -14.2, Ea: 7.32e+04} - {P: 1.0 atm, A: 7.81e+29, b: -5.28, Ea: 5.26e+04} - {P: 10.0 atm, A: 1.06e+60, b: -13.27, Ea: 7.574e+04} - {P: 10.0 atm, A: 5.46e+24, b: -3.52, Ea: 5.155e+04} - {P: 100.0 atm, A: 1.33e+52, b: -10.75, Ea: 7.435e+04} - {P: 100.0 atm, A: 1.59e+19, b: -1.67, Ea: 5.022e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + H <=> C2H4 + C2H3 # Reaction 2263 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.35e+73, b: -15.58, Ea: 8.008e+04} - {P: 0.01 atm, A: 1.2e+25, b: -3.06, Ea: 1.639e+04} - {P: 0.1 atm, A: 6.57e+40, b: -7.68, Ea: 2.593e+04} - {P: 0.1 atm, A: 1.04e+14, b: 0.24, Ea: 1.38e+04} - {P: 1.0 atm, A: 1.88e+40, b: -7.28, Ea: 2.942e+04} - {P: 1.0 atm, A: 1.19e+10, b: 1.38, Ea: 1.363e+04} - {P: 10.0 atm, A: 9.18e+35, b: -5.82, Ea: 3.136e+04} - {P: 10.0 atm, A: 1.16e+08, b: 1.82, Ea: 1.372e+04} - {P: 100.0 atm, A: 1.34e+34, b: -5.15, Ea: 3.532e+04} - {P: 100.0 atm, A: 2.83, b: 4.12, Ea: 1.25e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + H <=> C4H612 + H # Reaction 2264 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.1e+33, b: -6.16, Ea: 2.385e+04} - {P: 0.01 atm, A: 2.65e+14, b: 0.12, Ea: 1.702e+04} - {P: 0.1 atm, A: 1.95e+35, b: -6.2, Ea: 2.719e+04} - {P: 0.1 atm, A: 6.37e+13, b: 0.33, Ea: 1.798e+04} - {P: 1.0 atm, A: 3.23e+34, b: -5.68, Ea: 3.013e+04} - {P: 1.0 atm, A: 6.98e+09, b: 1.48, Ea: 1.776e+04} - {P: 10.0 atm, A: 4.1e+13, b: 0.542, Ea: 2.0894e+04} - {P: 100.0 atm, A: 7.87e+21, b: -1.67, Ea: 3.068e+04} - {P: 100.0 atm, A: 4.56e+12, b: -0.01, Ea: 1.93e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + H <=> C4H6-2 + H # Reaction 2265 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.0e+42, b: -9.77, Ea: 2.811e+04} - {P: 0.01 atm, A: 4.28e+09, b: 0.92, Ea: 1.714e+04} - {P: 0.1 atm, A: 2.71e+35, b: -7.03, Ea: 2.882e+04} - {P: 0.1 atm, A: 8.43e+11, b: 0.31, Ea: 1.988e+04} - {P: 1.0 atm, A: 1.95e+33, b: -5.97, Ea: 3.189e+04} - {P: 1.0 atm, A: 1.81e+10, b: 0.85, Ea: 2.164e+04} - {P: 10.0 atm, A: 7.64e+33, b: -5.84, Ea: 3.7e+04} - {P: 10.0 atm, A: 2.39e+06, b: 1.97, Ea: 2.272e+04} - {P: 100.0 atm, A: 4.063e+22, b: -2.4, Ea: 3.573e+04} note: |2- FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5% \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + H <=> C4H6-1 + H # Reaction 2266 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.92e+14, b: -0.14, Ea: 2.541e+04} - {P: 0.01 atm, A: 3.01e+16, b: -1.05, Ea: 2.095e+04} - {P: 0.1 atm, A: 3.13e+38, b: -7.79, Ea: 3.141e+04} - {P: 0.1 atm, A: 4.36e+13, b: 0.0, Ea: 2.243e+04} - {P: 1.0 atm, A: 2.46e+34, b: -6.07, Ea: 3.417e+04} - {P: 1.0 atm, A: 9.85e+08, b: 1.4, Ea: 2.32e+04} - {P: 10.0 atm, A: 1.03e+38, b: -6.83, Ea: 4.127e+04} - {P: 10.0 atm, A: 1.63e+05, b: 2.52, Ea: 2.444e+04} - {P: 100.0 atm, A: 9.82e+08, b: 1.82, Ea: 3.144e+04} - {P: 100.0 atm, A: 552.0, b: 0.31, Ea: 1.637e+04} note: |- PLOG / +1.00000000E+002 -1.16000000E+011 +1.69000000E+000 +4.20200000E+004 / PLOG / +1.00000000E+002 +3.63000000E-006 +6.08000000E+000 +2.34300000E+004 / FIT BTW. 500 AND 2000 K WITH MAE OF 30.0% \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + H <=> C3H4-A + CH3 # Reaction 2267 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.56e+22, b: -2.98, Ea: 2.037e+04} - {P: 0.01 atm, A: 3.73e+22, b: -2.49, Ea: 3.013e+04} - {P: 0.1 atm, A: 7.3e+76, b: -16.97, Ea: 9.165e+04} - {P: 0.1 atm, A: 1.65e+25, b: -3.5, Ea: 2.406e+04} - {P: 1.0 atm, A: 1.87e+29, b: -4.5, Ea: 2.964e+04} - {P: 1.0 atm, A: 1.17e+127, b: -40.1, Ea: 4.214e+04} - {P: 10.0 atm, A: 1.32e+41, b: -7.75, Ea: 4.087e+04} - {P: 10.0 atm, A: 3.39e+05, b: 2.32, Ea: 2.208e+04} - {P: 100.0 atm, A: 8780.0, b: 3.26, Ea: 2.713e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + C4H6 <=> CH3 + C3H4-P # Reaction 2268 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 7000.0} note: |- PLOG / +1.00000000E+002 -1.48000000E+010 +8.80000000E-001 +2.51400000E+004 / PLOG / +1.00000000E+002 +5.78000000E-002 +4.68000000E+000 +2.23300000E+004 / FIT BTW. 500 AND 3000 K WITH MAE OF 10% \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + H <=> C2H5 + C2H2 # Reaction 2269 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.75e+23, b: -3.41, Ea: 2.188e+04} - {P: 0.01 atm, A: 1.37e+19, b: -1.58, Ea: 2.732e+04} - {P: 0.1 atm, A: 2.77e+25, b: -3.64, Ea: 2.507e+04} - {P: 0.1 atm, A: 9.24e+40, b: -7.36, Ea: 5.397e+04} - {P: 1.0 atm, A: 7.47e+26, b: -3.85, Ea: 2.926e+04} - {P: 1.0 atm, A: 5.4e+17, b: -4.02, Ea: 1.603e+04} - {P: 10.0 atm, A: 5.66e+39, b: -7.44, Ea: 4.042e+04} - {P: 10.0 atm, A: 3.8e+07, b: 1.73, Ea: 2.394e+04} - {P: 100.0 atm, A: 3.4e+11, b: 0.97, Ea: 3.097e+04} - {P: 100.0 atm, A: 9.49e+04, b: -0.5, Ea: 1.563e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + H <=> C2H4 + C2H5 # Reaction 2270 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.55e+06, b: 1.93, Ea: 5564.0} - {P: 0.001 atm, A: 3.45e+07, b: 1.81, Ea: 2263.0} - {P: 0.01 atm, A: 5.56e+06, b: 1.83, Ea: 5802.0} - {P: 0.01 atm, A: 8.06e+07, b: 1.71, Ea: 2522.0} - {P: 0.1 atm, A: 1.21e+09, b: 1.18, Ea: 7472.0} - {P: 0.1 atm, A: 1.18e+10, b: 1.1, Ea: 4077.0} - {P: 1.0 atm, A: 9.47e+16, b: -1.03, Ea: 1.3413e+04} - {P: 1.0 atm, A: 6.02e+15, b: -0.49, Ea: 8452.0} - {P: 10.0 atm, A: 4.5e+28, b: -4.24, Ea: 2.3618e+04} - {P: 10.0 atm, A: 7.58e+21, b: -2.14, Ea: 1.4245e+04} - {P: 100.0 atm, A: 7.02e+32, b: -5.22, Ea: 3.1754e+04} - {P: 100.0 atm, A: 2.29e+21, b: -1.87, Ea: 1.7243e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS - equation: C4H8-1 + H <=> C3H6 + CH3 # Reaction 2271 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 7.83e+09, b: 1.17, Ea: 1442.0} - {P: 0.001 atm, A: 1.8e+06, b: 1.76, Ea: 5900.0} - {P: 0.01 atm, A: 3.39e+10, b: 1.0, Ea: 1895.0} - {P: 0.01 atm, A: 3.46e+06, b: 1.68, Ea: 6100.0} - {P: 0.1 atm, A: 4.02e+08, b: 1.1, Ea: 7574.0} - {P: 0.1 atm, A: 3.7e+13, b: 0.14, Ea: 4127.0} - {P: 1.0 atm, A: 4.57e+19, b: -1.54, Ea: 9061.0} - {P: 1.0 atm, A: 1.21e+16, b: -0.99, Ea: 1.3175e+04} - {P: 10.0 atm, A: 8.57e+23, b: -2.66, Ea: 1.414e+04} - {P: 10.0 atm, A: 7.14e+27, b: -4.23, Ea: 2.3319e+04} - {P: 100.0 atm, A: 1.32e+20, b: -1.46, Ea: 1.5383e+04} - {P: 100.0 atm, A: 1.0e+33, b: -5.49, Ea: 3.1922e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-1 + H <=> PC4H9 # Reaction 2272 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.35e+15, b: -2.81, Ea: 1570.0} - {P: 0.001 atm, A: 4.33e+20, b: -4.16, Ea: -263.0} - {P: 0.01 atm, A: 5.2e+16, b: -2.97, Ea: 1992.0} - {P: 0.01 atm, A: 1.78e+22, b: -4.33, Ea: 186.0} - {P: 0.1 atm, A: 1.91e+21, b: -3.97, Ea: 4636.0} - {P: 0.1 atm, A: 1.98e+26, b: -5.18, Ea: 2518.0} - {P: 1.0 atm, A: 1.9e+31, b: -6.46, Ea: 1.1968e+04} - {P: 1.0 atm, A: 3.78e+32, b: -6.63, Ea: 7265.0} - {P: 10.0 atm, A: 2.1e+40, b: -8.6, Ea: 2.1058e+04} - {P: 10.0 atm, A: 8.79e+34, b: -6.91, Ea: 1.0952e+04} - {P: 100.0 atm, A: 1.44e+37, b: -7.21, Ea: 2.4896e+04} - {P: 100.0 atm, A: 7.8e+28, b: -4.79, Ea: 1.0355e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-1 + H <=> SC4H9 # Reaction 2273 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.07e+22, b: -4.51, Ea: -771.0} - {P: 0.001 atm, A: 3.52e+12, b: -2.15, Ea: 1466.0} - {P: 0.01 atm, A: 3.9e+24, b: -4.78, Ea: -34.0} - {P: 0.01 atm, A: 1.02e+14, b: -2.28, Ea: 1799.0} - {P: 0.1 atm, A: 2.03e+29, b: -5.81, Ea: 2970.0} - {P: 0.1 atm, A: 1.16e+18, b: -3.13, Ea: 4049.0} - {P: 1.0 atm, A: 3.53e+34, b: -6.95, Ea: 7525.0} - {P: 1.0 atm, A: 5.22e+27, b: -5.53, Ea: 1.0963e+04} - {P: 10.0 atm, A: 1.19e+34, b: -6.42, Ea: 9810.0} - {P: 10.0 atm, A: 4.33e+37, b: -7.92, Ea: 2.0354e+04} - {P: 100.0 atm, A: 1.37e+26, b: -3.79, Ea: 8012.0} - {P: 100.0 atm, A: 2.22e+36, b: -7.06, Ea: 2.5203e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-2 + H <=> C2H4 + C2H5 # Reaction 2274 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.96e+06, b: 1.86, Ea: 6209.0} - {P: 0.01 atm, A: 1.92e+07, b: 1.77, Ea: 6443.0} - {P: 0.1 atm, A: 3.97e+09, b: 1.11, Ea: 8097.0} - {P: 1.0 atm, A: 3.01e+17, b: -1.09, Ea: 1.4023e+04} - {P: 10.0 atm, A: 1.88e+29, b: -4.33, Ea: 2.4297e+04} - {P: 100.0 atm, A: 5.15e+33, b: -5.39, Ea: 3.2601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-2 + H <=> C3H6 + CH3 # Reaction 2275 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.39e+09, b: 1.29, Ea: 1834.0} - {P: 0.01 atm, A: 2.6e+10, b: 1.12, Ea: 2267.0} - {P: 0.1 atm, A: 2.48e+13, b: 0.29, Ea: 4456.0} - {P: 1.0 atm, A: 2.91e+19, b: -1.39, Ea: 9365.0} - {P: 10.0 atm, A: 6.13e+23, b: -2.53, Ea: 1.4463e+04} - {P: 100.0 atm, A: 1.23e+20, b: -1.35, Ea: 1.5762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-2 + H <=> PC4H9 # Reaction 2276 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.9e+14, b: -2.55, Ea: 1729.0} - {P: 0.01 atm, A: 1.41e+16, b: -2.71, Ea: 2133.0} - {P: 0.1 atm, A: 4.31e+20, b: -3.69, Ea: 4719.0} - {P: 1.0 atm, A: 4.03e+30, b: -6.17, Ea: 1.202e+04} - {P: 10.0 atm, A: 5.19e+39, b: -8.33, Ea: 2.1137e+04} - {P: 100.0 atm, A: 5.17e+36, b: -6.98, Ea: 2.5063e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-2 + H <=> SC4H9 # Reaction 2277 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.34e+21, b: -4.21, Ea: -602.0} - {P: 0.01 atm, A: 6.79e+23, b: -4.46, Ea: 82.0} - {P: 0.1 atm, A: 2.85e+28, b: -5.47, Ea: 3003.0} - {P: 1.0 atm, A: 5.45e+33, b: -6.61, Ea: 7559.0} - {P: 10.0 atm, A: 2.33e+33, b: -6.11, Ea: 9893.0} - {P: 100.0 atm, A: 3.27e+25, b: -3.51, Ea: 8145.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-1 + H <=> C4H8-2 + H # Reaction 2278 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.13970471e+06, b: 2.19098257, Ea: 4477.77098} - {P: 0.1 atm, A: 5.35017843e+11, b: 0.565128682, Ea: 8086.2242} - {P: 1.0 atm, A: 2.01661348e+19, b: -1.55491233, Ea: 1.38675893e+04} - {P: 10.0 atm, A: 5.76162919e+17, b: -0.935851505, Ea: 1.63693033e+04} - {P: 100.0 atm, A: 637.751035, b: 3.5689757, Ea: 1.22710156e+04} - {P: 1000.0 atm, A: 1.21970567e-14, b: 8.42230129, Ea: 6177.48467} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9 <=> PC4H9 # Reaction 2279 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.6e+37, b: -11.04, Ea: 3.884e+04} - {P: 0.01 atm, A: 6.05e+40, b: -11.26, Ea: 3.9461e+04} - {P: 0.1 atm, A: 1.64e+47, b: -12.49, Ea: 4.3112e+04} - {P: 1.0 atm, A: 6.53e+55, b: -14.27, Ea: 5.0351e+04} - {P: 10.0 atm, A: 2.13e+56, b: -13.71, Ea: 5.4866e+04} - {P: 100.0 atm, A: 6.02e+45, b: -10.07, Ea: 5.3399e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: PC4H9 <=> C2H4 + C2H5 # Reaction 2280 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.44e+34, b: -8.1, Ea: 2.8397e+04} - {P: 0.01 atm, A: 1.11e+39, b: -9.05, Ea: 3.1891e+04} - {P: 0.1 atm, A: 7.74e+42, b: -9.78, Ea: 3.5771e+04} - {P: 1.0 atm, A: 7.47e+43, b: -9.67, Ea: 3.8722e+04} - {P: 10.0 atm, A: 2.06e+39, b: -7.97, Ea: 3.8955e+04} - {P: 100.0 atm, A: 1.48e+29, b: -4.71, Ea: 3.595e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: PC4H9 <=> C3H6 + CH3 # Reaction 2281 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.71e+25, b: -5.81, Ea: 3.4965e+04} - {P: 0.01 atm, A: 1.85e+27, b: -6.01, Ea: 3.5481e+04} - {P: 0.1 atm, A: 2.46e+32, b: -7.16, Ea: 3.8637e+04} - {P: 1.0 atm, A: 2.05e+42, b: -9.61, Ea: 4.6415e+04} - {P: 10.0 atm, A: 4.98e+48, b: -10.97, Ea: 5.4456e+04} - {P: 100.0 atm, A: 2.23e+42, b: -8.68, Ea: 5.6601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: SC4H9 <=> C2H4 + C2H5 # Reaction 2282 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.3e+25, b: -5.75, Ea: 3.9343e+04} - {P: 0.01 atm, A: 4.12e+27, b: -5.94, Ea: 3.9859e+04} - {P: 0.1 atm, A: 5.57e+32, b: -7.1, Ea: 4.3029e+04} - {P: 1.0 atm, A: 4.54e+42, b: -9.54, Ea: 5.0839e+04} - {P: 10.0 atm, A: 1.06e+49, b: -10.9, Ea: 5.8899e+04} - {P: 100.0 atm, A: 9.94e+42, b: -8.7, Ea: 6.1203e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: SC4H9 <=> C3H6 + CH3 # Reaction 2283 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.89e+40, b: -9.76, Ea: 3.3601e+04} - {P: 0.01 atm, A: 1.8e+44, b: -10.5, Ea: 3.7007e+04} - {P: 0.1 atm, A: 2.51e+46, b: -10.73, Ea: 4.0237e+04} - {P: 1.0 atm, A: 4.74e+44, b: -9.85, Ea: 4.1841e+04} - {P: 10.0 atm, A: 3.79e+37, b: -7.44, Ea: 4.0604e+04} - {P: 100.0 atm, A: 4.79e+26, b: -4.01, Ea: 3.6898e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS' - equation: C4H8-1 + O <=> NC3H7 + HCO # Reaction 2284 rate-constant: {A: 7.45e+06, b: 1.88, Ea: 183.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING - equation: C4H8-1 + O => CH2CO + C2H5 + H # Reaction 2285 rate-constant: {A: 3.05e+06, b: 1.88, Ea: 183.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING' - equation: C4H8-1 + O => C2H5CHCO + H + H # Reaction 2286 rate-constant: {A: 3.05e+06, b: 1.88, Ea: 183.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING' - equation: C4H8-1 + OH <=> PC4H8OH-2 # Reaction 2287 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.65e+39, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 5.58e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 2.55e+63, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 2.57e+26, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 2.9e+72, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 2.33e+23, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 2.3e+26, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 4.47e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 1.24e+25, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 6.87e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 5.58e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 1.48e+21, b: -2.39, Ea: 5543.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING - equation: C4H8-1 + OH <=> SC4H8OH-1 # Reaction 2288 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C4H71-4 + O2 <=> C4H6 + HO2 # Reaction 2289 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING - equation: C4H71-3 + O2 <=> C4H71-3O2 # Reaction 2290 rate-constant: {A: 914.0, b: 2.179, Ea: -2200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C4H71-3 + O2 <=> C4H72-1O2 # Reaction 2291 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C4H71-4 + O2 <=> C4H71-4O2 # Reaction 2292 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-3OOH + O2 <=> C4H71-3O2 + HO2 # Reaction 2293 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H72-1OOH + O2 <=> C4H72-1O2 + HO2 # Reaction 2294 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1 + O2 <=> HCO + C2H5CHO # Reaction 2295 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H71-1 + O2 => H + CO + C2H5CHO # Reaction 2296 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.06e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 7.11e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 3.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 3.47e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 3.08e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1 + O2 <=> C3H6CHO-1 + O # Reaction 2297 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.16e+20, b: -2.67, Ea: 6742.0} - {P: 0.01 atm, A: 1.24e+10, b: 0.62, Ea: -277.6} - {P: 0.1 atm, A: 7.02e+20, b: -2.67, Ea: 6713.0} - {P: 0.1 atm, A: 1.29e+10, b: 0.62, Ea: -247.7} - {P: 1.0 atm, A: 6.45e+20, b: -2.65, Ea: 6489.0} - {P: 1.0 atm, A: 1.84e+10, b: 0.58, Ea: 38.4} - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8697.0} - {P: 10.0 atm, A: 6.67e+09, b: 0.72, Ea: 778.1} - {P: 100.0 atm, A: 9.28e+25, b: -3.8, Ea: 1.391e+04} - {P: 100.0 atm, A: 7.14e+07, b: 1.28, Ea: 1401.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1 + O2 <=> C4H71-1O2 # Reaction 2298 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: '\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING' - equation: C4H71-1O2 <=> HCO + C2H5CHO # Reaction 2299 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1O2 => H + CO + C2H5CHO # Reaction 2300 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1O2 <=> C3H6CHO-1 + O # Reaction 2301 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-2 + O2 <=> CH2O + C2H5CO # Reaction 2302 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-2 + O2 <=> C4H71-2O2 # Reaction 2303 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-2O2 <=> CH2O + C2H5CO # Reaction 2304 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-4O2 <=> C4H61-3OOH4 # Reaction 2305 rate-constant: {A: 9.32e-12, b: 6.54, Ea: 1.412e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING - equation: C4H71-4O2 <=> C4H6 + HO2 # Reaction 2306 rate-constant: {A: 7.08e+05, b: 2.05, Ea: 2.464e+04} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C4H71-4O2 + HO2 <=> C4H71-4OOH + O2 # Reaction 2307 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H71-3 + O <=> C2H3CHO + CH3 # Reaction 2308 rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING - equation: C4H71-3 + HO2 <=> C4H72-1OOH # Reaction 2309 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.55e+30, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 3.155e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 5.15e+44, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 1.395e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 7.2e+31, b: -6.01, Ea: 6053.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING - equation: C4H71-3 + HO2 <=> C4H7O2-1 + OH # Reaction 2310 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.885e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.465e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H71-3 + HO2 <=> SC3H5CHO + H2O # Reaction 2311 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.545, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 31.75, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 3.025e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 1.55e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 2.535e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H72-1OOH <=> C4H7O2-1 + OH # Reaction 2312 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H72-1OOH <=> SC3H5CHO + H2O # Reaction 2313 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H71-3 + HO2 <=> C4H71-3OOH # Reaction 2314 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING - equation: C4H71-3 + HO2 <=> C4H71-O + OH # Reaction 2315 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H71-3 + HO2 <=> C2H3COCH3 + H2O # Reaction 2316 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H71-3OOH <=> C4H71-O + OH # Reaction 2317 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H71-3OOH <=> C2H3COCH3 + H2O # Reaction 2318 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H71-4 + HO2 <=> C4H7O1-4 + OH # Reaction 2319 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H71-4 + CH3O2 <=> C4H7O1-4 + CH3O # Reaction 2320 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-4OOH <=> C4H7O1-4 + OH # Reaction 2321 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.25e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-O <=> AC3H5OCH2 # Reaction 2322 rate-constant: {A: 1.35e+18, b: -1.73, Ea: 1.73865e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING - equation: C4H71-O <=> CH2CH2COCH3 # Reaction 2323 rate-constant: {A: 1.67e+21, b: -2.74, Ea: 2.03377e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: AC3H5OCH2 <=> CH2CH2COCH3 # Reaction 2324 rate-constant: {A: 2.51e+20, b: -2.63, Ea: 2.92884e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H7O2-1 <=> SC3H5OCH2-1 # Reaction 2325 rate-constant: {A: 1.35e+18, b: -1.73, Ea: 1.73865e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H7O2-1 <=> C3H6CHO-2 # Reaction 2326 rate-constant: {A: 1.67e+21, b: -2.74, Ea: 2.03377e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: SC3H5OCH2-1 <=> C3H6CHO-2 # Reaction 2327 rate-constant: {A: 2.51e+20, b: -2.63, Ea: 2.92884e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H7O2-1 <=> C3H6 + HCO # Reaction 2328 rate-constant: {A: 4.75e+08, b: 1.14, Ea: 2.09225e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING - equation: C4H7O2-1 <=> SC3H5CHO + H # Reaction 2329 rate-constant: {A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: SC3H5OCH2-1 <=> C3H5-S + CH2O # Reaction 2330 rate-constant: {A: 8.81e+14, b: -0.326, Ea: 3.15531e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: SC3H5OCH2-1 <=> SC3H5CHO + H # Reaction 2331 rate-constant: {A: 3.98e+18, b: -1.62, Ea: 3.01298e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: SC3H5OCH2-1 <=> C3H6 + HCO # Reaction 2332 rate-constant: {A: 3.73e+14, b: -0.726, Ea: 3.20083e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C3H6CHO-2 <=> C3H5-S + CH2O # Reaction 2333 rate-constant: {A: 1.93e+19, b: -1.94, Ea: 4.844e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C3H6CHO-2 <=> SC3H5CHO + H # Reaction 2334 rate-constant: {A: 4.52e+12, b: 0.214, Ea: 3.45705e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C3H6CHO-2 <=> C3H6 + HCO # Reaction 2335 rate-constant: {A: 1.59e+13, b: 0.063, Ea: 2.40863e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H71-O <=> C2H3COCH3 + H # Reaction 2336 rate-constant: {A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H71-O <=> C2H4 + CH3CO # Reaction 2337 rate-constant: {A: 4.75e+08, b: 1.14, Ea: 2.09225e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: AC3H5OCH2 <=> C3H5-A + CH2O # Reaction 2338 rate-constant: {A: 8.81e+14, b: -0.326, Ea: 3.15531e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: AC3H5OCH2 <=> C2H3COCH3 + H # Reaction 2339 rate-constant: {A: 3.98e+18, b: -1.62, Ea: 3.01298e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: AC3H5OCH2 <=> C3H6 + HCO # Reaction 2340 rate-constant: {A: 3.73e+14, b: -0.726, Ea: 3.20083e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: CH2CH2COCH3 <=> C2H3 + CH3CHO # Reaction 2341 rate-constant: {A: 1.93e+19, b: -1.94, Ea: 4.844e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: CH2CH2COCH3 <=> C2H3COCH3 + H # Reaction 2342 rate-constant: {A: 4.52e+12, b: 0.214, Ea: 3.45705e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: CH2CH2COCH3 <=> C2H4 + CH3CO # Reaction 2343 rate-constant: {A: 1.59e+13, b: 0.063, Ea: 2.40863e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H71-3 + O2 <=> C4H6 + HO2 # Reaction 2344 rate-constant: {A: 3.18e-03, b: 4.83, Ea: 1.2638592e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: YL !\Ref: DIRECT CALCULATION FROM THE STATED AUTHOR !\Comment: WARNING - equation: C4H71-3 + H <=> C4H6 + H2 # Reaction 2345 rate-constant: {A: 3.16e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING' - equation: C4H71-3 + C2H5 <=> C4H6 + C2H6 # Reaction 2346 rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: EDELSON AND ALLARA, 1980 !\Comment: WARNING' - equation: C4H71-3 + C2H3 <=> C4H6 + C2H4 # Reaction 2347 rate-constant: {A: 3.98e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: EDELSON AND ALLARA, 1980 !\Comment: WARNING' - equation: C3H5-A + C4H71-3 <=> C3H6 + C4H6 # Reaction 2348 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 4.77e+40, b: -9.3, Ea: 1.247e+04} - {P: 4.0 atm, A: 3.97e+32, b: -6.8, Ea: 9180.0} - {P: 10.0 atm, A: 1.46e+28, b: -5.5, Ea: 7410.0} note: '\Author: WARNING !\Ref: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\Comment: WARNING' - equation: C4H71-3 + C2H5 <=> C4H8-1 + C2H4 # Reaction 2349 rate-constant: {A: 2.59e+12, b: 0.0, Ea: -131.0} note: '\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING' - equation: C4H71-3 + CH3O <=> C4H8-1 + CH2O # Reaction 2350 rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING' - equation: C3H5-S + CH3 (+M) <=> C4H8-2 (+M) # Reaction 2351 type: falloff low-P-rate-constant: {A: 8.54e+58, b: -11.94, Ea: 9769.8} high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.175, T3: 1340.6, T1: 6.0e+04, T2: 1.01398e+04} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H4: 3.0, C2H6: 3.0, C2H2: 3.0, H2O: 6.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H6-1 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H8-2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H8-2 <=> C3H5-A + CH3 # Reaction 2352 rate-constant: {A: 7.5e+65, b: -15.6, Ea: 9.73e+04} note: '\Author: WARNING !\Ref: ASSUME BY THIS WORK !\Comment: WARNING' - equation: C4H8-2 <=> C4H71-3 + H # Reaction 2353 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.83e+75, b: -17.61, Ea: 1.2037e+05} - {P: 0.01 atm, A: 5.96e+54, b: -12.32, Ea: 1.012e+05} - {P: 0.1 atm, A: 3.46e+70, b: -16.01, Ea: 1.1951e+05} - {P: 0.1 atm, A: 2.76e+43, b: -8.87, Ea: 9.6365e+04} - {P: 1.0 atm, A: 2.16e+71, b: -15.91, Ea: 1.2486e+05} - {P: 1.0 atm, A: 1.26e+43, b: -8.51, Ea: 9.8004e+04} - {P: 10.0 atm, A: 1.28e+66, b: -14.219, Ea: 1.2498e+05} - {P: 10.0 atm, A: 9.46e+35, b: -6.26, Ea: 9.5644e+04} - {P: 100.0 atm, A: 1.61e+57, b: -11.52, Ea: 1.2182e+05} - {P: 100.0 atm, A: 8.7e+28, b: -4.06, Ea: 9.3114e+04} note: '\Author: SN !WAGNON1@LLNL.GOV !A*2(DEG) AS C3H6=C3H5-A+H YE PROCI 35(2015) 223-230 !\Ref: WARNING !\Comment: WARNING' - equation: C4H72-2 + H <=> C4H8-2 # Reaction 2354 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.96e+60, b: -15.16, Ea: 1.7958e+04} - {P: 0.01 atm, A: 1.49e+48, b: -11.99, Ea: 7203.0} - {P: 0.1 atm, A: 3.2e+62, b: -15.13, Ea: 2.0123e+04} - {P: 0.1 atm, A: 6.76e+46, b: -11.09, Ea: 7630.0} - {P: 1.0 atm, A: 2.31e+60, b: -14.03, Ea: 2.186e+04} - {P: 1.0 atm, A: 1.09e+40, b: -8.66, Ea: 6448.0} - {P: 10.0 atm, A: 3.69e+54, b: -11.97, Ea: 2.2107e+04} - {P: 10.0 atm, A: 2.38e+31, b: -5.73, Ea: 4506.0} - {P: 100.0 atm, A: 1.15e+50, b: -10.37, Ea: 2.3293e+04} - {P: 100.0 atm, A: 5.69e+25, b: -3.83, Ea: 3250.0} note: '\Author: SN !WAGNON1@LLNL.GOV !AS C3H5-T+H=C3H6 YE PROCI 35(2015) 223-230 !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + OH <=> C4H71-3 + H2O # Reaction 2355 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2 / 2 !\Comment: WARNING - equation: C4H8-2 + OH <=> C4H72-2 + H2O # Reaction 2356 rate-constant: {A: 6.0e+06, b: 1.97, Ea: 2845.9} note: '\Author: WARNING !\Ref: ANALOGY WITH C4H8-1 *2 !\Comment: WARNING' - equation: C4H8-2 + HO2 <=> C4H71-3 + H2O2 # Reaction 2357 rate-constant: {A: 0.69, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: *2' - equation: C4H8-2 + HO2 <=> C4H72-2 + H2O2 # Reaction 2358 rate-constant: {A: 3.12e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 *2 !\Comment: WARNING' - equation: C4H8-2 + H <=> C4H71-3 + H2 # Reaction 2359 rate-constant: {A: 562.0, b: 3.5, Ea: 1627.0} note: '\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !*2 EA-1 !\Comment: WARNING' - equation: C4H8-2 + H <=> C4H72-2 + H2 # Reaction 2360 rate-constant: {A: 8.47e+04, b: 2.76, Ea: 9304.0} note: '\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING' - equation: C4H8-2 + O <=> C4H71-3 + OH # Reaction 2361 rate-constant: {A: 0.01936, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C4H8-2 + O <=> C4H72-2 + OH # Reaction 2362 rate-constant: {A: 1.206e+11, b: 0.7, Ea: 7632.0} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C4H8-2 + O2 <=> C4H71-3 + HO2 # Reaction 2363 rate-constant: {A: 77.4, b: 3.52, Ea: 3.62e+04} note: '\Author: CWZ !\Ref: DIRECT CALCULATION BY STATED AUTHOR !\Comment: WARNING' - equation: C4H8-2 + O2 <=> C4H72-2 + HO2 # Reaction 2364 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+O2 !*2 !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> C4H71-3 + CH4 # Reaction 2365 rate-constant: {A: 111.0, b: 3.27, Ea: 7150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> C4H72-2 + CH4 # Reaction 2366 rate-constant: {A: 1.63e+06, b: 1.87, Ea: 1.379e+04} note: '\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING' - equation: C4H8-2 + CH3O <=> C4H71-3 + CH3OH # Reaction 2367 rate-constant: {A: 18.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING' - equation: C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H # Reaction 2368 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO( !TWICE RATE OF C3H6+HO2) !\Comment: WARNING' - equation: C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H # Reaction 2369 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO( !TWICE RATE OF C3H6+HO2) !\Comment: WARNING' - equation: C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H # Reaction 2370 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO( !TWICE RATE OF C3H6+HO2) !\Comment: WARNING' - equation: C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H # Reaction 2371 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO( !TWICE RATE OF C3H6+HO2) !\Comment: WARNING' - equation: IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3 # Reaction 2372 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(WESTBROOK ESTIMATE) !\Comment: WARNING' - equation: TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3 # Reaction 2373 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(WESTBROOK ESTIMATE) !\Comment: WARNING' - equation: C4H72-2 <=> C4H6-2 + H # Reaction 2374 rate-constant: {A: 7.87e+09, b: 1.16, Ea: 3.6173002e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YANG CALCULATIONS !\Comment: WARNING - equation: C4H72-2 <=> C4H612 + H # Reaction 2375 rate-constant: {A: 9.54e+07, b: 1.81, Ea: 3.8992838e+04} note: '\Author: WARNING !\Ref: YANG CALCULATIONS !\Comment: WARNING' - equation: C4H72-2 <=> C3H4-P + CH3 # Reaction 2376 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.24e+75, b: -19.76, Ea: 5.511e+04} - {P: 0.01 atm, A: 5.29e+42, b: -9.85, Ea: 4.082e+04} - {P: 0.1 atm, A: 1.19e+69, b: -17.36, Ea: 5.458e+04} - {P: 0.1 atm, A: 7.53e+38, b: -8.44, Ea: 4.03e+04} - {P: 1.0 atm, A: 4.6e+61, b: -14.71, Ea: 5.372e+04} - {P: 1.0 atm, A: 1.99e+36, b: -7.52, Ea: 3.989e+04} - {P: 10.0 atm, A: 1.8e+56, b: -12.75, Ea: 5.374e+04} - {P: 10.0 atm, A: 5.55e+31, b: -5.94, Ea: 3.903e+04} - {P: 100.0 atm, A: 2.03e+50, b: -10.69, Ea: 5.35e+04} - {P: 100.0 atm, A: 1.65e+26, b: -4.04, Ea: 3.791e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + OH <=> SC4H8OH-3 # Reaction 2377 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.1e+39, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 3.72e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 1.7e+63, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 1.71e+26, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 1.93e+72, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 1.55e+23, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 1.53e+26, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 2.98e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 8.24e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 4.58e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 3.72e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 9.84e+20, b: -2.39, Ea: 5543.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING - equation: SC3H5OH + CH3 <=> SC4H8OH-3 # Reaction 2378 rate-constant: {A: 6.4e+06, b: 1.6708958, Ea: 1.0270243e+04} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C4H8-2 + O <=> CH3 + C2H5CO # Reaction 2379 rate-constant: {A: 7.45e+06, b: 1.88, Ea: 183.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING - equation: C4H8-2 + O => CH2CO + C2H5 + H # Reaction 2380 rate-constant: {A: 3.05e+06, b: 1.88, Ea: 183.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING' - equation: C4H8-2 + O => C2H5CHCO + H + H # Reaction 2381 rate-constant: {A: 3.05e+06, b: 1.88, Ea: 183.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING' - equation: SC4H9O2 <=> C4H8-2 + HO2 # Reaction 2382 duplicate: true rate-constant: {A: 7.25e+09, b: 0.8, Ea: 2.99e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO(FROM KUIWEN'S MECH) !\Comment: WARNING - equation: SC4H9O2 <=> C4H8-2 + HO2 # Reaction 2383 duplicate: true rate-constant: {A: 1.7e+10, b: 0.67, Ea: 3.07e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H8OOH1-2 <=> C4H8-1 + HO2 # Reaction 2384 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO !\Comment: WARNING' - equation: C4H8OOH2-1 <=> C4H8-1 + HO2 # Reaction 2385 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO !\Comment: WARNING' - equation: C4H8-2 + HO2 <=> C4H8OOH2-3 # Reaction 2386 rate-constant: {A: 9560.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C4H8-1 + HO2 <=> C4H8O1-2 + OH # Reaction 2387 rate-constant: {A: 2.73e+21, b: -2.51, Ea: 2.7857e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C4H8-2 + HO2 <=> C4H8O2-3 + OH # Reaction 2388 rate-constant: {A: 8.37e+20, b: -2.28314, Ea: 2.2838e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O # Reaction 2389 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.434e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONRO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975). !\Comment: WARNING - equation: C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O # Reaction 2390 rate-constant: {A: 5.62e+11, b: 0.0, Ea: 1.231e+04} note: '\Author: WARNING !\Ref: IN ARAMCO(SEATTLE, AUGUST, 1988) !\Comment: WARNING' - equation: C4H72-2 + O2 <=> C4H72-2O2 # Reaction 2391 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 !\Comment: WARNING - equation: C4H72-2 + O2 <=> CH3CO + CH3CHO # Reaction 2392 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 !\Comment: WARNING' - equation: C4H72-2O2 <=> CH3CO + CH3CHO # Reaction 2393 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C4H72-2O2 => CH3 + CO + CH3CHO # Reaction 2394 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: SQC4H7OHP-3 + O2 <=> SQC4H7OHP-3O2 # Reaction 2395 rate-constant: {A: 1.22e+14, b: -0.816, Ea: -536.5} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H8-2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC4H9OH \MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: SQC4H7OHP-4 + O2 <=> SQC4H7OHP-4O2 # Reaction 2396 rate-constant: {A: 2.402e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-3 + O2 <=> PQC4H7OHS-3O2 # Reaction 2397 rate-constant: {A: 1.22e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-4 + O2 <=> PQC4H7OHS-4O2 # Reaction 2398 rate-constant: {A: 2.402e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H8OH-2 + O2 <=> PC4H8OH-2O2 # Reaction 2399 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: SC4H8OH-1 + O2 <=> SC4H8OH-1O2 # Reaction 2400 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C4H71-1OH + H <=> PC4H8OH-1 # Reaction 2401 rate-constant: {A: 4.2679497e+12, b: 0.49275069, Ea: 4444.5766} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING - equation: NC3H7CHO + H <=> PC4H8OH-1 # Reaction 2402 rate-constant: {A: 9.8e+10, b: 1.1920556, Ea: 8785.5658} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C2H3OH + C2H5 <=> PC4H8OH-1 # Reaction 2403 rate-constant: {A: 3.0e+06, b: 1.8344228, Ea: 7337.9231} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C4H71-1OH + H <=> PC4H8OH-2 # Reaction 2404 rate-constant: {A: 1.6e+10, b: 1.114033, Ea: 4389.2377} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C4H72-1OH + H <=> PC4H8OH-2 # Reaction 2405 rate-constant: {A: 2.7e+11, b: -0.13433162, Ea: 1584.6588} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C3H6 + CH2OH <=> PC4H8OH-3 # Reaction 2406 rate-constant: {A: 7000.0, b: 2.4268073, Ea: 7063.5143} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C4H71-4OH + H <=> PC4H8OH-3 # Reaction 2407 rate-constant: {A: 1.5e+11, b: 0.88281162, Ea: 2750.6294} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C3H6 + CH2OH <=> PC4H8OH-4 # Reaction 2408 rate-constant: {A: 7000.0, b: 2.4268073, Ea: 7063.5143} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C4H71-4OH + H <=> PC4H8OH-4 # Reaction 2409 rate-constant: {A: 1.5e+11, b: 0.88281162, Ea: 2750.6294} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: PC4H8OH-2O2 <=> SQC4H8OP # Reaction 2410 rate-constant: {A: 2.61e+10, b: 0.29, Ea: 2.0378e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: SQC4H8OP => C2H5CHO + CH2O + OH # Reaction 2411 rate-constant: {A: 1.99e+19, b: -1.5, Ea: 1.082e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-1O2 <=> PQC4H8OS # Reaction 2412 rate-constant: {A: 1.18e+10, b: 0.39, Ea: 2.0322e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PQC4H8OS => C2H5CHO + CH2O + OH # Reaction 2413 rate-constant: {A: 8.69e+21, b: -2.37, Ea: 1.2629e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PC4H8OH-2O2 <=> SQC4H7OHP-1 # Reaction 2414 rate-constant: {A: 1760.0, b: 2.69, Ea: 2.1498e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PC4H8OH-2O2 <=> SQC4H7OHP-3 # Reaction 2415 rate-constant: {A: 0.277, b: 3.77, Ea: 2.3992e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PC4H8OH-2O2 <=> SQC4H7OHP-4 # Reaction 2416 rate-constant: {A: 6230.0, b: 2.35, Ea: 1.843e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-1O2 <=> PQC4H7OHS-2 # Reaction 2417 rate-constant: {A: 1.92e+05, b: 2.03, Ea: 2.019e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-1O2 <=> PQC4H7OHS-3 # Reaction 2418 rate-constant: {A: 5.76e+06, b: 1.54, Ea: 1.7944e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-1O2 <=> PQC4H7OHS-4 # Reaction 2419 rate-constant: {A: 8.48e+05, b: 1.59, Ea: 1.9515e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SQC4H7OHP-1 + O2 <=> NC4KET12 + HO2 # Reaction 2420 rate-constant: {A: 1.683e+10, b: 0.761, Ea: -1635.86} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: A-HYDROXYPEROXYRADICAL+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING - equation: PQC4H7OHS-2 + O2 <=> NC4KET21 + HO2 # Reaction 2421 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: SQC4H7OHP-3O2 <=> C4H6OHOOH1-4-3 + HO2 # Reaction 2422 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: SQC4H7OHP-4O2 <=> C4H6OHOOH1-4-3 + HO2 # Reaction 2423 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-3O2 <=> C4H6OHOOH2-2-1 + HO2 # Reaction 2424 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PQC4H7OHS-3O2 <=> C4H6OHOOH1-3-4 + HO2 # Reaction 2425 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-4O2 <=> C4H6OHOOH1-3-4 + HO2 # Reaction 2426 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SQC4H7OHP-3O2 <=> C4H6OH1KET2-3 + OH # Reaction 2427 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SQC4H7OHP-4O2 <=> NC4KET24OH-1 + OH # Reaction 2428 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-3O2 <=> NC4KET13OH-2 + OH # Reaction 2429 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-4O2 <=> C4H6OH2KET1-4 + OH # Reaction 2430 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6OH1KET2-3 => CH3CHO + OH + CO + CH2OH # Reaction 2431 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC4KET24OH-1 => CH2O + OH + CH2CO + CH2OH # Reaction 2432 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC4KET13OH-2 => HOCHCHO + CH3CHO + OH # Reaction 2433 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6OH2KET1-4 => CH2O + C2H3OH + HCO + OH # Reaction 2434 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7O2-1,3OOH => C3KET12 + CH2O + OH # Reaction 2435 rate-constant: {A: 5.36e+12, b: -0.08, Ea: 1.079e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING - equation: C4H7O2-1,3OOH => HO2CH2CHO + CH3CHO + OH # Reaction 2436 rate-constant: {A: 6.7e+39, b: -8.38, Ea: 2.2782e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: PC4H8OH-2O2 <=> C4H71-1OH + HO2 # Reaction 2437 rate-constant: {A: 2.07e+13, b: 0.0, Ea: 3.2999e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: HO2ELIMINATIONFROMRO2 ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: PC4H8OH-2O2 <=> C4H72-1OH + HO2 # Reaction 2438 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-1O2 <=> C4H71-2OH + HO2 # Reaction 2439 rate-constant: {A: 3.65e+13, b: -0.15, Ea: 3.479e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SQC4H7OHP-1 <=> C4H71-1OH + HO2 # Reaction 2440 rate-constant: {A: 5.22e+14, b: -0.24, Ea: 1.6658e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: SQC4H7OHP-3 <=> C4H72-1OH + HO2 # Reaction 2441 rate-constant: {A: 1.97e+10, b: 0.74, Ea: 1.428e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PQC4H7OHS-2 <=> C4H71-2OH + HO2 # Reaction 2442 rate-constant: {A: 5.46e+10, b: 0.92, Ea: 1.4881e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SQC4H7OHP-4 => HOCH2CHO + C2H4 + OH # Reaction 2443 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.563879e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: PQC4H7OHS-3 => CH2O + SC3H5OH + OH # Reaction 2444 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.625306e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: SQC4H7OHP-1 <=> C4H7OH1O1-2 + OH # Reaction 2445 rate-constant: {A: 3.9e+12, b: 0.02, Ea: 9532.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: SQC4H7OHP-3 <=> C4H7OH1O2-3 + OH # Reaction 2446 rate-constant: {A: 2.76e+09, b: 1.01, Ea: 8031.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SQC4H7OHP-4 <=> CY(CCCO)COH + OH # Reaction 2447 rate-constant: {A: 1.67e+11, b: -0.09, Ea: 1.6142e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PQC4H7OHS-2 <=> C4H7OH2O1-2 + OH # Reaction 2448 rate-constant: {A: 8.62e+10, b: 0.56, Ea: 9184.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PQC4H7OHS-3 <=> CCY(COCC)OH + OH # Reaction 2449 rate-constant: {A: 6.83e+13, b: -0.59, Ea: 1.841e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: PQC4H7OHS-4 <=> C4H7OH2O1-4 + OH # Reaction 2450 rate-constant: {A: 1.93e+12, b: -0.42, Ea: 1.2689e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C4H7OH1O1-2 + OH => H2O + CHOCHO + C2H5 # Reaction 2451 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYCETHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C4H7OH1O2-3 + OH => H2O + CH3CHCO + CH2OH # Reaction 2452 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CY(CCCO)COH + OH => H2O + HCO + C3H5OH # Reaction 2453 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H7OH2O1-2 + OH => H2O + CH3 + CH2COHCHO # Reaction 2454 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CCY(COCC)OH + OH => H2O + CH3CO + C2H3OH # Reaction 2455 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H7OH2O1-4 + OH => H2O + CH2CHO + C2H3OH # Reaction 2456 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CCY(COC)OHC + OH => H2O + CH3 + CH3COHCO # Reaction 2457 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H7OH1O1-2 + HO2 => H2O2 + CHOCHO + C2H5 # Reaction 2458 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H7OH1O2-3 + HO2 => H2O2 + CH3CHCO + CH2OH # Reaction 2459 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CY(CCCO)COH + HO2 => H2O2 + HCO + C3H5OH # Reaction 2460 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H7OH2O1-2 + HO2 => H2O2 + CH3 + CH2COHCHO # Reaction 2461 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CCY(COCC)OH + HO2 => H2O2 + CH3CO + C2H3OH # Reaction 2462 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H7OH2O1-4 + HO2 => H2O2 + CH2CHO + C2H3OH # Reaction 2463 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CCY(COC)OHC + HO2 => H2O2 + CH3 + CH3COHCO # Reaction 2464 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H71-1OH + OH <=> C4H63,1-1OH + H2O # Reaction 2465 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: |- =========================================================================================================== \SUBSPECIES: C4H71-1OHC4H71-2OH\C4H71-4OH\C4H72-1OH\C4H5OH-13 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ANALOGY WITH C4H8-1+OH !\Comment: WARNING - equation: C4H71-1OH + HO2 <=> C4H63,1-1OH + H2O2 # Reaction 2466 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: !ANALOGY WITH C4H8-1+OH !\Comment: WARNING' - equation: C4H71-2OH + OH <=> C4H63,1-2OH + H2O # Reaction 2467 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING - equation: C4H71-2OH + HO2 <=> C4H63,1-2OH + H2O2 # Reaction 2468 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING' - equation: C4H71-4OH + OH <=> C4H64,2-1OH + H2O # Reaction 2469 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING - equation: C4H71-4OH + HO2 <=> C4H64,2-1OH + H2O2 # Reaction 2470 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING' - equation: C4H72-1OH + OH <=> C4H64,2-1OH + H2O # Reaction 2471 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -436.92} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING - equation: C4H72-1OH + HO2 <=> C4H64,2-1OH + H2O2 # Reaction 2472 rate-constant: {A: 0.1725, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING' - equation: C4H72-1OH + OH <=> C4H63,1-1OH + H2O # Reaction 2473 rate-constant: {A: 2.69e+06, b: 2.2, Ea: -436.92} note: '\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING' - equation: C4H72-1OH + HO2 <=> C4H63,1-1OH + H2O2 # Reaction 2474 rate-constant: {A: 0.23, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING' - equation: C4H63,1-1OH <=> C4H5OH-13 + H # Reaction 2475 rate-constant: {A: 7.722e+12, b: 0.488, Ea: 4.394e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING - equation: C4H612 + OH <=> C4H63,1-2OH # Reaction 2476 rate-constant: {A: 5.29e+08, b: 1.2, Ea: -825.0} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C4H5OH-13 <=> C4H5-N + OH # Reaction 2477 rate-constant: {A: 5.61e+21, b: -1.612, Ea: 1.06e+05} note: '\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING' - equation: C4H5OH-13 <=> C2H3 + CH2CHO # Reaction 2478 rate-constant: {A: 2.816e+24, b: -2.381, Ea: 9.013e+04} note: '\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING' - equation: NC4KET12OH + H <=> C2H5CHOHCO + H2 # Reaction 2479 rate-constant: {A: 1.0e+05, b: 2.58, Ea: 1220.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C4H71-1OHC4H71-2OH\C4H71-4OH\C4H72-1OH\C4H5OH-13 =========================================================================================================== =========================================================================================================== \SUBSPECIES: NC4KET12OHNC4KET21OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING - equation: NC4KET12OH + OH <=> C2H5CHOHCO + H2O # Reaction 2480 rate-constant: {A: 1.7e+12, b: 0.0, Ea: -619.0} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + O <=> C2H5CHOHCO + OH # Reaction 2481 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + HO2 <=> C2H5CHOHCO + H2O2 # Reaction 2482 rate-constant: {A: 9500.0, b: 2.7, Ea: 1.152e+04} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + CH3 <=> C2H5CHOHCO + CH4 # Reaction 2483 rate-constant: {A: 1.42e-03, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + C2H5 <=> C2H5CHOHCO + C2H6 # Reaction 2484 rate-constant: {A: 7.36e+04, b: 2.0, Ea: 5917.09} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + CH3O <=> C2H5CHOHCO + CH3OH # Reaction 2485 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + CH3O2 <=> C2H5CHOHCO + CH3O2H # Reaction 2486 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + O2 <=> C2H5CHOHCO + HO2 # Reaction 2487 rate-constant: {A: 9.03e+13, b: 0.0, Ea: 4.332e+04} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + C2H3 <=> C2H5CHOHCO + C2H4 # Reaction 2488 rate-constant: {A: 3.256e+05, b: 2.0, Ea: 3965.69} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: NC4KET12OH + C2H5O <=> C2H5CHOHCO + C2H5OH # Reaction 2489 rate-constant: {A: 6.03e+11, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING' - equation: C2H5CHOHCO <=> C3H6OH1-1 + CO # Reaction 2490 rate-constant: {A: 5.78e+14, b: 0.0, Ea: 1.684351e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING - equation: HOCHCHO + O <=> CHOCHO + OH # Reaction 2491 rate-constant: {A: 1.46e-03, b: 4.73, Ea: 1727.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING - equation: HOCHCHO + OH <=> CHOCHO + H2O # Reaction 2492 rate-constant: {A: 5.81e-03, b: 4.28, Ea: -3560.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING' - equation: HOCHCHO + H <=> CHOCHO + H2 # Reaction 2493 rate-constant: {A: 945.0, b: 3.14, Ea: 8701.1} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING' - equation: HOCHCHO + HO2 <=> CHOCHO + H2O2 # Reaction 2494 rate-constant: {A: 6.47e-07, b: 5.3, Ea: 1.05331e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING' - equation: HOCHCHO + CH3 <=> CHOCHO + CH4 # Reaction 2495 rate-constant: {A: 2.035, b: 3.57, Ea: 7721.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING' - equation: HOCHCHO + CH3O2 <=> CHOCHO + CH3O2H # Reaction 2496 rate-constant: {A: 3.236e-07, b: 5.3, Ea: 1.05331e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING' - equation: NC4KET21OH + OH <=> C2H4COCH2OH + H2O # Reaction 2497 rate-constant: {A: 8.45e+11, b: 0.0, Ea: -228.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING - equation: NC4KET21OH + HO2 <=> C2H4COCH2OH + H2O2 # Reaction 2498 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 8698.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + O <=> C2H4COCH2OH + OH # Reaction 2499 rate-constant: {A: 3.07e+13, b: 0.0, Ea: 3400.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + H <=> C2H4COCH2OH + H2 # Reaction 2500 rate-constant: {A: 4.46e+06, b: 2.0, Ea: 3200.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + O2 <=> C2H4COCH2OH + HO2 # Reaction 2501 rate-constant: {A: 1.55e+13, b: 0.0, Ea: 4.197e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + CH3 <=> C2H4COCH2OH + CH4 # Reaction 2502 rate-constant: {A: 1.74, b: 3.46, Ea: 3680.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + CH3O <=> C2H4COCH2OH + CH3OH # Reaction 2503 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 2771.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + CH3O2 <=> C2H4COCH2OH + CH3O2H # Reaction 2504 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.525e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + C2H3 <=> C2H4COCH2OH + C2H4 # Reaction 2505 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3400.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET21OH + C2H5 <=> C2H4COCH2OH + C2H6 # Reaction 2506 rate-constant: {A: 3.0e+10, b: 0.0, Ea: 8600.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: C2H4COCH2OH <=> CH3CHCO + CH2OH # Reaction 2507 rate-constant: {A: 9.44e+29, b: -4.93, Ea: 3.833e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC4H9<=>C3H6+CH3 !\Comment: WARNING - equation: HOCH2CHO + O2 <=> HOCH2CO + HO2 # Reaction 2508 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: NC4KET12OHNC4KET21OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: HOCH2CHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING - equation: HOCH2CHO + O <=> HOCH2CO + OH # Reaction 2509 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CHO + H <=> HOCH2CO + H2 # Reaction 2510 rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CHO + OH <=> HOCH2CO + H2O # Reaction 2511 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CHO + HO2 <=> HOCH2CO + H2O2 # Reaction 2512 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CHO + CH3 <=> HOCH2CO + CH4 # Reaction 2513 rate-constant: {A: 7.08e-04, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CHO + CH3O2 <=> HOCH2CO + CH3O2H # Reaction 2514 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CHO + CH3CO3 <=> HOCH2CO + CH3CO3H # Reaction 2515 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING' - equation: HOCH2CO (+M) <=> CH2OH + CO (+M) # Reaction 2516 type: falloff low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.46e+04} high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69e+04} Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. PHYS. CHEM. A 2006, 110, 5772-5781 !\Comment: ANALOGY WITH CH3CO<=>CH3+CO - equation: NC4KET24OH-3 => CH2O + CH3COCHOH + OH # Reaction 2517 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: HOCH2CHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: NC4KET24OH-1NC4KET24OH-3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING - equation: CH3COCHOH <=> CH3COCH2O # Reaction 2518 rate-constant: {A: 5.48e+45, b: -11.63, Ea: 4.4328e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: CH3COCHOH <=> CH3COCHO + H # Reaction 2519 rate-constant: {A: 5.69e+52, b: -13.38, Ea: 4.5049e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING' - equation: CH3COCHOH + O2 <=> CH3COCHO + HO2 # Reaction 2520 rate-constant: {A: 5.26e+17, b: -1.638, Ea: 869.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: SQC4H7OHS-4O2 <=> C4H7O2-1,3OOH # Reaction 2521 rate-constant: {A: 9.3e+10, b: -0.036, Ea: 2.289e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: NC4KET24OH-1NC4KET24OH-3 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC4H9OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: SC4H9OH \MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM \MECHCOMMENTS: C4H71-3OH AND RELATED ALCOHOL SPECIES HAVE NO CHEMISTRY, MUST ADD FROM 16_09 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>POOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING - equation: C2H3OH + C2H5 <=> SC4H8OH-1 # Reaction 2522 rate-constant: {A: 6.4e+06, b: 1.6708958, Ea: 1.0270243e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING - equation: C4H71-2OH + H <=> SC4H8OH-2 # Reaction 2523 rate-constant: {A: 1.4e+08, b: 1.5155021, Ea: 218.84142} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: C2H5COCH3 + H <=> SC4H8OH-2 # Reaction 2524 rate-constant: {A: 7.0e+07, b: 1.8013421, Ea: 1.3223122e+04} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: SC4H8OH-3O2 <=> SQC4H8OS # Reaction 2525 rate-constant: {A: 1.8e+11, b: 0.1, Ea: 2.033e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: SC4H8OH-3O2 <=> SQC4H7OHS-4 # Reaction 2526 rate-constant: {A: 4.12e+04, b: 2.2, Ea: 1.9784e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-3O2 <=> SQC4H7OHS-3 # Reaction 2527 rate-constant: {A: 2.85e+05, b: 2.0, Ea: 1.956e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SQC4H8OS => CH3CHO + CH3CHO + OH # Reaction 2528 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: SQC4H7OHS-4 <=> CCY(COCC)OH + OH # Reaction 2529 rate-constant: {A: 1.0e+16, b: -1.33, Ea: 1.9882e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SQC4H7OHS-4 => OH + CH3CHO + C2H3OH # Reaction 2530 rate-constant: {A: 3.08e+08, b: 1.5, Ea: 2.35e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: SQC4H7OHS-3 <=> CCY(COC)OHC + OH # Reaction 2531 rate-constant: {A: 1.0e+16, b: -1.33, Ea: 1.9882e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-1 <=> PC4H8OH-3 # Reaction 2532 rate-constant: {A: 2.9e+08, b: 1.3771432, Ea: 3.7865971e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING - equation: SC4H8OH-1 <=> PC4H8OH-4 # Reaction 2533 rate-constant: {A: 2.9e+08, b: 1.3771432, Ea: 3.7865971e+04} note: '\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING' - equation: SQC4H7OHS-4 + O2 <=> SQC4H7OHS-4O2 # Reaction 2534 rate-constant: {A: 3.433e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING - equation: SC4H8OH-3 + O2 <=> SC4H8OH-3O2 # Reaction 2535 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: SQC4H7OHS-4O2 <=> NC4KET24OH-3 + OH # Reaction 2536 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING - equation: SQC4H7OHS-4O2 <=> NC4KET13OH-2 + OH # Reaction 2537 rate-constant: {A: 1.49e+09, b: 0.109, Ea: 4.139e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: SQC4H7OHS-4O2 <=> C4H6OHOOH1-2-3 + HO2 # Reaction 2538 rate-constant: {A: 2.44e+13, b: -0.253, Ea: 3.259e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: SC4H8OH-3O2 <=> C4H71-3OH + HO2 # Reaction 2539 rate-constant: {A: 3.86e+07, b: 1.48, Ea: 2.9631e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: SC4H8OH-3O2 <=> C4H72-2OH + HO2 # Reaction 2540 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: SC4H8OH-3O2 <=> NC4KET23OH + OH # Reaction 2541 rate-constant: {A: 1.49e+09, b: 0.109, Ea: 4.139e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: C4H71-3OH + OH <=> C4H63,1-3OH + H2O # Reaction 2542 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: |- =========================================================================================================== \SUBSPECIES: C4H71-3OHC4H72-2OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: \REF !\Ref: WARNING !\Comment: WARNING - equation: C4H71-3OH + HO2 <=> C4H63,1-3OH + H2O2 # Reaction 2543 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: \REF !\Ref: WARNING !\Comment: WARNING' - equation: C4H72-2OH + OH <=> C4H63,1-3OH + H2O # Reaction 2544 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: \REF !\Ref: WARNING !\Comment: WARNING' - equation: C4H72-2OH + HO2 <=> C4H63,1-3OH + H2O2 # Reaction 2545 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: \REF !\Ref: WARNING !\Comment: WARNING' - equation: C4H63,1-3OH <=> C4H6 + OH # Reaction 2546 rate-constant: {A: 7.035e+16, b: -1.012, Ea: 3.607e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING - equation: NC4KET23OH + OH <=> CH3COCOHCH3 + H2O # Reaction 2547 rate-constant: {A: 8.45e+11, b: 0.0, Ea: -228.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C4H71-3OHC4H72-2OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: NC4KET23OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING - equation: NC4KET23OH + HO2 <=> CH3COCOHCH3 + H2O2 # Reaction 2548 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 8698.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + O <=> CH3COCOHCH3 + OH # Reaction 2549 rate-constant: {A: 3.07e+13, b: 0.0, Ea: 3400.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + H <=> CH3COCOHCH3 + H2 # Reaction 2550 rate-constant: {A: 4.46e+06, b: 2.0, Ea: 3200.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + O2 <=> CH3COCOHCH3 + HO2 # Reaction 2551 rate-constant: {A: 1.55e+13, b: 0.0, Ea: 4.197e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + CH3 <=> CH3COCOHCH3 + CH4 # Reaction 2552 rate-constant: {A: 1.74, b: 3.46, Ea: 3680.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + CH3O <=> CH3COCOHCH3 + CH3OH # Reaction 2553 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 2771.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + CH3O2 <=> CH3COCOHCH3 + CH3O2H # Reaction 2554 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.525e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + C2H3 <=> CH3COCOHCH3 + C2H4 # Reaction 2555 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3400.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: NC4KET23OH + C2H5 <=> CH3COCOHCH3 + C2H6 # Reaction 2556 rate-constant: {A: 3.0e+10, b: 0.0, Ea: 8600.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: CH3COHCO + CH3 <=> CH3COCOHCH3 # Reaction 2557 rate-constant: {A: 1.23e+11, b: 0.0, Ea: 7800.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING - equation: CH3COHCO + OH <=> SC2H4OH + CO2 # Reaction 2558 rate-constant: {A: 1.73e+12, b: 0.0, Ea: -1010.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING - equation: CH3COHCO + H <=> SC2H4OH + CO # Reaction 2559 rate-constant: {A: 4.4e+12, b: 0.0, Ea: 1459.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING' - equation: C4H6OHOOH1-2-3 => CH2COHCHO + CH3 + OH # Reaction 2560 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: NC4KET23OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: C4H6OHOOH1-2-3C4H6OHOOH1-3-4\C4H6OHOOH1-4-3\C4H6OHOOH2-2-1 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING - equation: C4H6OHOOH1-2-3 => CH3CHO + SC2H2OH + OH # Reaction 2561 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING' - equation: C4H6OHOOH1-3-4 => CH2O + CH2CHCHOH + OH # Reaction 2562 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING' - equation: C4H6OHOOH1-4-3 => C2H3CHO + CH2OH + OH # Reaction 2563 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING' - equation: C4H6OHOOH1-4-3 => HOCH2CHO + C2H3 + OH # Reaction 2564 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING' - equation: C4H6OHOOH2-2-1 => CH2O + PC3H4OH-1 + OH # Reaction 2565 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 !\Comment: WARNING' - equation: SC2H2OH + HCO <=> CH2COHCHO # Reaction 2566 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C4H6OHOOH1-2-3C4H6OHOOH1-3-4\C4H6OHOOH1-4-3\C4H6OHOOH2-2-1 =========================================================================================================== =========================================================================================================== \SUBSPECIES: CH2COHCHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING - equation: CH2COHCHO + H <=> CH2COHCO + H2 # Reaction 2567 rate-constant: {A: 1.34e+13, b: 0.0, Ea: 3300.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING - equation: CH2COHCHO + O <=> CH2COHCO + OH # Reaction 2568 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + OH <=> CH2COHCO + H2O # Reaction 2569 rate-constant: {A: 9.24e+06, b: 1.5, Ea: -962.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + O2 <=> CH2COHCO + HO2 # Reaction 2570 rate-constant: {A: 1.005e+13, b: 0.0, Ea: 4.07e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + HO2 <=> CH2COHCO + H2O2 # Reaction 2571 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + CH3 <=> CH2COHCO + CH4 # Reaction 2572 rate-constant: {A: 2.608e+06, b: 1.78, Ea: 5911.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + C2H3 <=> CH2COHCO + C2H4 # Reaction 2573 rate-constant: {A: 1.74e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + CH3O <=> CH2COHCO + CH3OH # Reaction 2574 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: CH2COHCHO + CH3O2 <=> CH2COHCO + CH3O2H # Reaction 2575 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING' - equation: SC2H2OH + CO <=> CH2COHCO # Reaction 2576 rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4810.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING - equation: SC2H2OH <=> C2H2OH # Reaction 2577 rate-constant: {A: 2.65e+36, b: -8.86, Ea: 5.1019e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CH2COHCHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: SC2H2OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: SC2H2OH <=> CH2CO + H # Reaction 2578 rate-constant: {A: 5.69e+52, b: -13.38, Ea: 4.5049e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: SC2H2OH <=> HCCOH + H # Reaction 2579 rate-constant: {A: 1.572e+12, b: 0.64, Ea: 5.0292e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC2H2OH + O2 <=> CH2CO + HO2 # Reaction 2580 rate-constant: {A: 5.26e+17, b: -1.638, Ea: 869.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING - equation: SC2H2OH + O2 <=> HCCOH + HO2 # Reaction 2581 rate-constant: {A: 5512.0, b: 2.495, Ea: -414.0} note: '\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING' - equation: IC4H8OH-IT + O2 <=> TQJC4H8OH # Reaction 2582 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.05e+114, b: -33.81, Ea: 2.4741e+04} - {P: 0.01 atm, A: 2.13e+114, b: -33.44, Ea: 2.6448e+04} - {P: 0.1 atm, A: 1.62e+110, b: -31.75, Ea: 2.6612e+04} - {P: 1.0 atm, A: 6.0e+101, b: -28.79, Ea: 2.5197e+04} - {P: 10.0 atm, A: 5.36e+89, b: -24.76, Ea: 2.2402e+04} - {P: 40.0 atm, A: 1.55e+81, b: -21.95, Ea: 2.0197e+04} - {P: 100.0 atm, A: 1.51e+75, b: -20.0, Ea: 1.8578e+04} - {P: 200.0 atm, A: 3.16e+70, b: -18.48, Ea: 1.7287e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: SC2H2OH =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: SC4H9OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: IC4H9OH \MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: IC4H8OH-TI + O2 <=> IQJC4H8OH # Reaction 2583 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.34e+111, b: -32.67, Ea: 2.5143e+04} - {P: 0.01 atm, A: 4.84e+107, b: -31.05, Ea: 2.546e+04} - {P: 0.1 atm, A: 2.41e+100, b: -28.42, Ea: 2.4474e+04} - {P: 1.0 atm, A: 4.55e+89, b: -24.78, Ea: 2.2176e+04} - {P: 10.0 atm, A: 1.14e+76, b: -20.31, Ea: 1.8721e+04} - {P: 40.0 atm, A: 9.25e+66, b: -17.35, Ea: 1.6238e+04} - {P: 100.0 atm, A: 6.2e+60, b: -15.36, Ea: 1.4499e+04} - {P: 200.0 atm, A: 1.3e+56, b: -13.86, Ea: 1.3159e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-IT + O2 <=> TQC4H8OI # Reaction 2584 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.36e+104, b: -33.74, Ea: 2.239e+04} - {P: 0.01 atm, A: 7.96e+103, b: -33.01, Ea: 2.2966e+04} - {P: 0.1 atm, A: 6.99e+96, b: -30.48, Ea: 2.0584e+04} - {P: 1.0 atm, A: 1.04e+88, b: -27.47, Ea: 1.6629e+04} - {P: 10.0 atm, A: 3.13e+96, b: -29.62, Ea: 2.0346e+04} - {P: 40.0 atm, A: 2.79e+105, b: -32.04, Ea: 2.4971e+04} - {P: 100.0 atm, A: 4.64e+109, b: -33.12, Ea: 2.7657e+04} - {P: 200.0 atm, A: 2.06e+111, b: -33.48, Ea: 2.9197e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>QOOH ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: IC4H8OH-IT + O2 <=> QC4H7OHP # Reaction 2585 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.18e+118, b: -37.6, Ea: 2.6229e+04} - {P: 0.01 atm, A: 1.91e+131, b: -40.73, Ea: 3.4079e+04} - {P: 0.1 atm, A: 5.81e+138, b: -42.17, Ea: 4.075e+04} - {P: 1.0 atm, A: 5.05e+134, b: -40.19, Ea: 4.358e+04} - {P: 10.0 atm, A: 2.07e+117, b: -34.26, Ea: 4.1516e+04} - {P: 40.0 atm, A: 1.71e+101, b: -29.04, Ea: 3.8094e+04} - {P: 100.0 atm, A: 1.25e+89, b: -25.15, Ea: 3.5203e+04} - {P: 200.0 atm, A: 2.98e+79, b: -22.09, Ea: 3.2802e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-IT + O2 <=> TQC4H7OHI # Reaction 2586 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.76e+53, b: -19.87, Ea: 9019.0} - {P: 0.01 atm, A: 4.68e+67, b: -23.92, Ea: 1.1892e+04} - {P: 0.1 atm, A: 2.07e+91, b: -30.58, Ea: 1.7347e+04} - {P: 1.0 atm, A: 2.84e+100, b: -32.4, Ea: 2.0041e+04} - {P: 10.0 atm, A: 1.16e+115, b: -35.81, Ea: 2.7656e+04} - {P: 40.0 atm, A: 4.87e+123, b: -37.83, Ea: 3.3314e+04} - {P: 100.0 atm, A: 7.95e+124, b: -37.82, Ea: 3.5683e+04} - {P: 200.0 atm, A: 4.58e+122, b: -36.86, Ea: 3.6374e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 <=> IQC4H8OT # Reaction 2587 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.12e+102, b: -32.4, Ea: 2.3496e+04} - {P: 0.01 atm, A: 4.23e+95, b: -30.04, Ea: 2.2067e+04} - {P: 0.1 atm, A: 3.45e+83, b: -26.08, Ea: 1.7114e+04} - {P: 1.0 atm, A: 8.16e+82, b: -25.61, Ea: 1.6198e+04} - {P: 10.0 atm, A: 1.04e+97, b: -29.54, Ea: 2.2648e+04} - {P: 40.0 atm, A: 7.25e+103, b: -31.42, Ea: 2.6487e+04} - {P: 100.0 atm, A: 2.48e+106, b: -32.06, Ea: 2.8397e+04} - {P: 200.0 atm, A: 1.39e+107, b: -32.2, Ea: 2.9446e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 <=> IQC4H7OHT # Reaction 2588 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.03e+115, b: -35.13, Ea: 2.5407e+04} - {P: 0.01 atm, A: 1.1e+129, b: -38.89, Ea: 3.2891e+04} - {P: 0.1 atm, A: 5.15e+135, b: -40.38, Ea: 3.8573e+04} - {P: 1.0 atm, A: 7.27e+129, b: -38.13, Ea: 3.9933e+04} - {P: 10.0 atm, A: 4.5e+112, b: -32.49, Ea: 3.7045e+04} - {P: 40.0 atm, A: 7.72e+97, b: -27.79, Ea: 3.3612e+04} - {P: 100.0 atm, A: 5.17e+86, b: -24.26, Ea: 3.0799e+04} - {P: 200.0 atm, A: 4.7e+77, b: -21.41, Ea: 2.844e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-IT + O2 <=> IC4H7OH + HO2 # Reaction 2589 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.21e+26, b: -5.09, Ea: 5755.0} - {P: 0.001 atm, A: 2.45e+21, b: -4.19, Ea: 6837.0} - {P: 0.01 atm, A: 1.41e+31, b: -6.55, Ea: 8781.0} - {P: 0.01 atm, A: 1.4e+30, b: -6.75, Ea: 1.1554e+04} - {P: 0.1 atm, A: 5.08e+34, b: -7.53, Ea: 1.1702e+04} - {P: 0.1 atm, A: 9.11e+39, b: -9.56, Ea: 1.7834e+04} - {P: 1.0 atm, A: 1.67e+34, b: -7.27, Ea: 1.3418e+04} - {P: 1.0 atm, A: 5.16e+42, b: -10.17, Ea: 2.2412e+04} - {P: 10.0 atm, A: 2.82e+28, b: -5.41, Ea: 1.3318e+04} - {P: 10.0 atm, A: 6.07e+32, b: -6.94, Ea: 2.2738e+04} - {P: 40.0 atm, A: 2.5e+22, b: -3.52, Ea: 1.2314e+04} - {P: 40.0 atm, A: 3.88e+20, b: -3.14, Ea: 2.0677e+04} - {P: 100.0 atm, A: 2.82e+17, b: -1.99, Ea: 1.1286e+04} - {P: 100.0 atm, A: 3.32e+10, b: -0.03, Ea: 1.8552e+04} - {P: 200.0 atm, A: 1.93e+13, b: -0.71, Ea: 1.034e+04} - {P: 200.0 atm, A: 122.0, b: 2.57, Ea: 1.6623e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2 # Reaction 2590 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.26e+25, b: -4.69, Ea: 5755.0} - {P: 0.001 atm, A: 3.22e+23, b: -4.69, Ea: 5341.0} - {P: 0.01 atm, A: 1.44e+30, b: -6.15, Ea: 8785.0} - {P: 0.01 atm, A: 4.8e+28, b: -6.18, Ea: 8461.0} - {P: 0.1 atm, A: 4.78e+33, b: -7.11, Ea: 1.1695e+04} - {P: 0.1 atm, A: 1.71e+32, b: -7.16, Ea: 1.141e+04} - {P: 1.0 atm, A: 1.4e+33, b: -6.84, Ea: 1.3395e+04} - {P: 1.0 atm, A: 1.53e+32, b: -7.02, Ea: 1.3378e+04} - {P: 10.0 atm, A: 2.12e+27, b: -4.96, Ea: 1.3277e+04} - {P: 10.0 atm, A: 5.55e+29, b: -6.14, Ea: 1.51e+04} - {P: 40.0 atm, A: 1.78e+21, b: -3.07, Ea: 1.2265e+04} - {P: 40.0 atm, A: 1.72e+26, b: -4.97, Ea: 1.5849e+04} - {P: 100.0 atm, A: 1.97e+16, b: -1.53, Ea: 1.1234e+04} - {P: 100.0 atm, A: 4.46e+21, b: -3.51, Ea: 1.5644e+04} - {P: 200.0 atm, A: 1.32e+12, b: -0.25, Ea: 1.0285e+04} - {P: 200.0 atm, A: 5.06e+16, b: -1.96, Ea: 1.4979e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-IT + O2 => CH3COCH3 + CH2O + OH # Reaction 2591 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.03e+37, b: -8.35, Ea: 6940.0} - {P: 0.01 atm, A: 1.07e+42, b: -9.64, Ea: 9965.0} - {P: 0.1 atm, A: 9.22e+43, b: -10.12, Ea: 1.2427e+04} - {P: 1.0 atm, A: 1.14e+42, b: -9.42, Ea: 1.3806e+04} - {P: 10.0 atm, A: 1.8e+38, b: -8.13, Ea: 1.5131e+04} - {P: 40.0 atm, A: 1.61e+34, b: -6.8, Ea: 1.5691e+04} - {P: 100.0 atm, A: 7.0e+29, b: -5.41, Ea: 1.5552e+04} - {P: 200.0 atm, A: 3.74e+25, b: -4.06, Ea: 1.5118e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-IT + O2 <=> CCY(CCO)COH + OH # Reaction 2592 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.11e+18, b: -2.87, Ea: 6870.0} - {P: 0.01 atm, A: 3.02e+27, b: -5.54, Ea: 1.1842e+04} - {P: 0.1 atm, A: 1.36e+37, b: -8.29, Ea: 1.8165e+04} - {P: 1.0 atm, A: 1.21e+39, b: -8.66, Ea: 2.2517e+04} - {P: 10.0 atm, A: 1.53e+28, b: -5.13, Ea: 2.253e+04} - {P: 40.0 atm, A: 2.72e+15, b: -1.16, Ea: 2.0283e+04} - {P: 100.0 atm, A: 1.06e+05, b: 2.06, Ea: 1.8044e+04} - {P: 200.0 atm, A: 2.3e-04, b: 4.73, Ea: 1.6037e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-IT + O2 <=> C2CY(COC)OH + OH # Reaction 2593 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.42e+32, b: -6.95, Ea: 6210.0} - {P: 0.01 atm, A: 5.19e+36, b: -8.24, Ea: 9233.0} - {P: 0.1 atm, A: 5.77e+38, b: -8.76, Ea: 1.1715e+04} - {P: 1.0 atm, A: 2.86e+36, b: -7.95, Ea: 1.2823e+04} - {P: 10.0 atm, A: 1.37e+32, b: -6.51, Ea: 1.3646e+04} - {P: 40.0 atm, A: 2.15e+29, b: -5.56, Ea: 1.4541e+04} - {P: 100.0 atm, A: 1.2e+26, b: -4.51, Ea: 1.4778e+04} - {P: 200.0 atm, A: 3.31e+22, b: -3.37, Ea: 1.4606e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 <=> IC3H6OHCHO + OH # Reaction 2594 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.59e+15, b: -1.63, Ea: 8947.0} - {P: 0.01 atm, A: 5.07e+20, b: -3.24, Ea: 1.1938e+04} - {P: 0.1 atm, A: 5.0e+25, b: -4.66, Ea: 1.5251e+04} - {P: 1.0 atm, A: 3.18e+26, b: -4.79, Ea: 1.7388e+04} - {P: 10.0 atm, A: 6.0e+20, b: -2.95, Ea: 1.7297e+04} - {P: 40.0 atm, A: 1.7e+14, b: -0.91, Ea: 1.6099e+04} - {P: 100.0 atm, A: 7.91e+08, b: 0.73, Ea: 1.4913e+04} - {P: 200.0 atm, A: 3.03e+04, b: 2.08, Ea: 1.3854e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 => CH3COCH3 + CH2O + OH # Reaction 2595 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.39e+48, b: -11.88, Ea: 1.1603e+04} - {P: 0.01 atm, A: 9.82e+50, b: -12.49, Ea: 1.4143e+04} - {P: 0.1 atm, A: 3.43e+49, b: -11.94, Ea: 1.5561e+04} - {P: 1.0 atm, A: 2.43e+45, b: -10.56, Ea: 1.6415e+04} - {P: 10.0 atm, A: 4.98e+39, b: -8.68, Ea: 1.7473e+04} - {P: 40.0 atm, A: 7.99e+33, b: -6.83, Ea: 1.7502e+04} - {P: 100.0 atm, A: 1.02e+29, b: -5.28, Ea: 1.7165e+04} - {P: 200.0 atm, A: 7.18e+24, b: -3.99, Ea: 1.6747e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 <=> CH3 + C3KET21 # Reaction 2596 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.91e+40, b: -9.23, Ea: 1.083e+04} - {P: 0.01 atm, A: 9.66e+43, b: -10.2, Ea: 1.3698e+04} - {P: 0.1 atm, A: 1.34e+44, b: -10.13, Ea: 1.5661e+04} - {P: 1.0 atm, A: 2.57e+41, b: -9.18, Ea: 1.7047e+04} - {P: 10.0 atm, A: 1.82e+36, b: -7.46, Ea: 1.833e+04} - {P: 40.0 atm, A: 8.82e+29, b: -5.44, Ea: 1.8205e+04} - {P: 100.0 atm, A: 1.74e+24, b: -3.65, Ea: 1.76e+04} - {P: 200.0 atm, A: 2.16e+19, b: -2.12, Ea: 1.6925e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 => IC3H5OH + CH2O + OH # Reaction 2597 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.1e+24, b: -4.31, Ea: 1.3009e+04} - {P: 0.01 atm, A: 6.91e+33, b: -6.97, Ea: 1.7935e+04} - {P: 0.1 atm, A: 1.74e+41, b: -9.03, Ea: 2.3613e+04} - {P: 1.0 atm, A: 2.26e+36, b: -7.32, Ea: 2.5633e+04} - {P: 10.0 atm, A: 3.15e+17, b: -1.4, Ea: 2.2782e+04} - {P: 40.0 atm, A: 9.35, b: 3.71, Ea: 1.9114e+04} - {P: 100.0 atm, A: 5.59e-12, b: 7.46, Ea: 1.6156e+04} - {P: 200.0 atm, A: 1.27e-21, b: 10.41, Ea: 1.3733e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8OH-TI + O2 <=> CCY(CCOC)OH + OH # Reaction 2598 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.06e+33, b: -7.24, Ea: 1.1476e+04} - {P: 0.01 atm, A: 6.56e+42, b: -9.92, Ea: 1.7197e+04} - {P: 0.1 atm, A: 8.24e+46, b: -10.95, Ea: 2.209e+04} - {P: 1.0 atm, A: 4.48e+38, b: -8.22, Ea: 2.3019e+04} - {P: 10.0 atm, A: 1.01e+18, b: -1.77, Ea: 1.9496e+04} - {P: 40.0 atm, A: 11.6, b: 3.44, Ea: 1.5637e+04} - {P: 100.0 atm, A: 4.85e-12, b: 7.23, Ea: 1.2599e+04} - {P: 200.0 atm, A: 8.64e-22, b: 10.21, Ea: 1.0126e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQJC4H8OH <=> TQC4H8OI # Reaction 2599 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.78e+50, b: -12.91, Ea: 3.1539e+04} - {P: 0.01 atm, A: 1.42e+45, b: -10.94, Ea: 3.0864e+04} - {P: 0.1 atm, A: 1.5e+40, b: -9.21, Ea: 2.9932e+04} - {P: 1.0 atm, A: 3.12e+35, b: -7.64, Ea: 2.8864e+04} - {P: 10.0 atm, A: 2.73e+29, b: -5.67, Ea: 2.7243e+04} - {P: 40.0 atm, A: 8.88e+25, b: -4.54, Ea: 2.6272e+04} - {P: 100.0 atm, A: 4.6e+23, b: -3.8, Ea: 2.5622e+04} - {P: 200.0 atm, A: 9.08e+21, b: -3.25, Ea: 2.5131e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: TQJC4H8OH <=> QC4H7OHP # Reaction 2600 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.16e+62, b: -18.02, Ea: 4.5297e+04} - {P: 0.01 atm, A: 2.56e+62, b: -17.1, Ea: 4.7393e+04} - {P: 0.1 atm, A: 1.25e+59, b: -15.61, Ea: 4.7984e+04} - {P: 1.0 atm, A: 1.97e+53, b: -13.49, Ea: 4.7281e+04} - {P: 10.0 atm, A: 1.91e+43, b: -10.15, Ea: 4.4926e+04} - {P: 40.0 atm, A: 7.68e+36, b: -8.05, Ea: 4.3267e+04} - {P: 100.0 atm, A: 3.49e+32, b: -6.64, Ea: 4.2089e+04} - {P: 200.0 atm, A: 1.77e+29, b: -5.57, Ea: 4.1173e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQJC4H8OH <=> TQC4H7OHI # Reaction 2601 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.57e+58, b: -15.99, Ea: 3.8293e+04} - {P: 0.01 atm, A: 7.27e+54, b: -14.25, Ea: 3.8593e+04} - {P: 0.1 atm, A: 8.3e+49, b: -12.44, Ea: 3.8031e+04} - {P: 1.0 atm, A: 1.9e+44, b: -10.51, Ea: 3.6905e+04} - {P: 10.0 atm, A: 2.18e+36, b: -7.9, Ea: 3.4865e+04} - {P: 40.0 atm, A: 4.1e+31, b: -6.36, Ea: 3.3581e+04} - {P: 100.0 atm, A: 3.0e+28, b: -5.35, Ea: 3.2704e+04} - {P: 200.0 atm, A: 1.34e+26, b: -4.59, Ea: 3.2035e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQJC4H8OH <=> IQC4H8OT # Reaction 2602 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.04e+45, b: -11.2, Ea: 3.1755e+04} - {P: 0.01 atm, A: 2.9e+40, b: -9.62, Ea: 3.0945e+04} - {P: 0.1 atm, A: 4.85e+35, b: -8.01, Ea: 2.985e+04} - {P: 1.0 atm, A: 2.62e+30, b: -6.28, Ea: 2.8498e+04} - {P: 10.0 atm, A: 3.37e+24, b: -4.37, Ea: 2.6873e+04} - {P: 40.0 atm, A: 9.75e+20, b: -3.23, Ea: 2.5861e+04} - {P: 100.0 atm, A: 5.61e+18, b: -2.52, Ea: 2.5208e+04} - {P: 200.0 atm, A: 1.44e+17, b: -2.01, Ea: 2.474e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQJC4H8OH <=> IQC4H7OHT # Reaction 2603 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.36e+50, b: -12.93, Ea: 3.6743e+04} - {P: 0.01 atm, A: 3.36e+45, b: -11.27, Ea: 3.6143e+04} - {P: 0.1 atm, A: 1.13e+40, b: -9.41, Ea: 3.499e+04} - {P: 1.0 atm, A: 5.93e+33, b: -7.33, Ea: 3.3438e+04} - {P: 10.0 atm, A: 4.24e+26, b: -5.0, Ea: 3.1502e+04} - {P: 40.0 atm, A: 1.97e+22, b: -3.61, Ea: 3.0275e+04} - {P: 100.0 atm, A: 3.43e+19, b: -2.72, Ea: 2.9477e+04} - {P: 200.0 atm, A: 3.69e+17, b: -2.09, Ea: 2.89e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQJC4H8OH <=> SC4H7OH-I + HO2 # Reaction 2604 rate-constant: {A: 2.3e+16, b: -0.82, Ea: 3.3642e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: TQJC4H8OH <=> IC4H7OH + HO2 # Reaction 2605 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.73e+65, b: -18.5, Ea: 4.2975e+04} - {P: 0.001 atm, A: 5.27e+64, b: -18.0, Ea: 4.2872e+04} - {P: 0.01 atm, A: 1.04e+64, b: -17.25, Ea: 4.4419e+04} - {P: 0.01 atm, A: 4.82e+62, b: -16.74, Ea: 4.4284e+04} - {P: 0.1 atm, A: 7.9e+59, b: -15.59, Ea: 4.4504e+04} - {P: 0.1 atm, A: 3.42e+58, b: -15.07, Ea: 4.4348e+04} - {P: 1.0 atm, A: 9.35e+53, b: -13.49, Ea: 4.3566e+04} - {P: 1.0 atm, A: 4.05e+52, b: -12.97, Ea: 4.3402e+04} - {P: 10.0 atm, A: 4.13e+44, b: -10.39, Ea: 4.1279e+04} - {P: 10.0 atm, A: 1.93e+43, b: -9.88, Ea: 4.112e+04} - {P: 40.0 atm, A: 6.57e+38, b: -8.49, Ea: 3.9745e+04} - {P: 40.0 atm, A: 3.28e+37, b: -7.99, Ea: 3.9593e+04} - {P: 100.0 atm, A: 8.32e+34, b: -7.23, Ea: 3.8675e+04} - {P: 100.0 atm, A: 4.35e+33, b: -6.74, Ea: 3.8527e+04} - {P: 200.0 atm, A: 9.46e+31, b: -6.28, Ea: 3.7849e+04} - {P: 200.0 atm, A: 5.13e+30, b: -5.79, Ea: 3.7706e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQJC4H8OH <=> IC3H6OHCHO + OH # Reaction 2606 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.58e+71, b: -20.62, Ea: 5.2656e+04} - {P: 0.01 atm, A: 9.67e+71, b: -20.08, Ea: 5.4935e+04} - {P: 0.1 atm, A: 3.39e+67, b: -18.18, Ea: 5.533e+04} - {P: 1.0 atm, A: 7.26e+58, b: -15.09, Ea: 5.4016e+04} - {P: 10.0 atm, A: 4.57e+46, b: -11.01, Ea: 5.1172e+04} - {P: 40.0 atm, A: 4.31e+38, b: -8.38, Ea: 4.9054e+04} - {P: 100.0 atm, A: 2.12e+33, b: -6.66, Ea: 4.7587e+04} - {P: 200.0 atm, A: 2.72e+29, b: -5.41, Ea: 4.6486e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H8OI => CH3COCH3 + CH2O + OH # Reaction 2607 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.09e+38, b: -9.91, Ea: 1.9096e+04} - {P: 0.01 atm, A: 9.09e+39, b: -9.93, Ea: 1.9135e+04} - {P: 0.1 atm, A: 1.89e+41, b: -10.02, Ea: 1.9407e+04} - {P: 1.0 atm, A: 7.47e+23, b: -4.1, Ea: 1.4658e+04} - {P: 10.0 atm, A: 2.95e+33, b: -6.75, Ea: 1.8685e+04} - {P: 40.0 atm, A: 4.24e+36, b: -7.56, Ea: 2.0307e+04} - {P: 100.0 atm, A: 7.83e+36, b: -7.54, Ea: 2.0747e+04} - {P: 200.0 atm, A: 7.63e+35, b: -7.17, Ea: 2.0641e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: QC4H7OHP <=> IC4H7OH + HO2 # Reaction 2608 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.29e+57, b: -15.64, Ea: 2.8576e+04} - {P: 0.01 atm, A: 9.65e+58, b: -15.75, Ea: 2.9927e+04} - {P: 0.1 atm, A: 2.19e+50, b: -12.66, Ea: 2.8547e+04} - {P: 1.0 atm, A: 1.67e+49, b: -12.05, Ea: 2.9204e+04} - {P: 10.0 atm, A: 7.08e+40, b: -9.26, Ea: 2.7188e+04} - {P: 40.0 atm, A: 1.32e+30, b: -5.82, Ea: 2.4071e+04} - {P: 100.0 atm, A: 1.15e+30, b: -5.8, Ea: 2.4053e+04} - {P: 200.0 atm, A: 1.12e+30, b: -5.8, Ea: 2.405e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: QC4H7OHP <=> CCY(CCO)COH + OH # Reaction 2609 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.11e+51, b: -12.97, Ea: 2.8497e+04} - {P: 0.01 atm, A: 5.58e+51, b: -12.87, Ea: 2.9529e+04} - {P: 0.1 atm, A: 3.03e+44, b: -10.28, Ea: 2.8326e+04} - {P: 1.0 atm, A: 1.42e+44, b: -9.98, Ea: 2.8986e+04} - {P: 10.0 atm, A: 9.69e+37, b: -7.93, Ea: 2.7491e+04} - {P: 40.0 atm, A: 5.9e+29, b: -5.3, Ea: 2.5095e+04} - {P: 100.0 atm, A: 5.27e+29, b: -5.29, Ea: 2.5081e+04} - {P: 200.0 atm, A: 5.15e+29, b: -5.28, Ea: 2.5078e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H7OHI <=> C2CY(COC)OH + OH # Reaction 2610 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.1e+31, b: -7.21, Ea: 1.464e+04} - {P: 0.01 atm, A: 1.37e+32, b: -7.24, Ea: 1.4716e+04} - {P: 0.1 atm, A: 3.34e+33, b: -7.35, Ea: 1.5127e+04} - {P: 1.0 atm, A: 1.86e+23, b: -3.68, Ea: 1.2864e+04} - {P: 10.0 atm, A: 9.88e+31, b: -6.23, Ea: 1.604e+04} - {P: 40.0 atm, A: 1.25e+34, b: -6.78, Ea: 1.7056e+04} - {P: 100.0 atm, A: 7.73e+33, b: -6.67, Ea: 1.7176e+04} - {P: 200.0 atm, A: 2.13e+33, b: -6.45, Ea: 1.717e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H7OHI <=> SC4H7OH-I + HO2 # Reaction 2611 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.01e+27, b: -7.27, Ea: 1.4658e+04} - {P: 0.01 atm, A: 7.78e+28, b: -7.3, Ea: 1.4733e+04} - {P: 0.1 atm, A: 3.27e+30, b: -7.48, Ea: 1.5191e+04} - {P: 1.0 atm, A: 2.81e+17, b: -2.82, Ea: 1.2336e+04} - {P: 10.0 atm, A: 1.92e+26, b: -5.22, Ea: 1.6146e+04} - {P: 40.0 atm, A: 7.61e+27, b: -5.49, Ea: 1.7483e+04} - {P: 100.0 atm, A: 1.91e+26, b: -4.86, Ea: 1.7429e+04} - {P: 200.0 atm, A: 2.94e+24, b: -4.18, Ea: 1.7285e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H7OHT => IC3H5OH + CH2O + OH # Reaction 2612 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 4.25e+16, b: -3.66, Ea: 1.9364e+04} - {P: 0.01 atm, A: 2.98e+33, b: -8.01, Ea: 2.7106e+04} - {P: 0.1 atm, A: 3.46e+38, b: -8.83, Ea: 3.1412e+04} - {P: 1.0 atm, A: 7.07e+28, b: -5.46, Ea: 2.9633e+04} - {P: 10.0 atm, A: 2.01e+13, b: -0.43, Ea: 2.5278e+04} - {P: 40.0 atm, A: 1.43e+13, b: -0.38, Ea: 2.5238e+04} - {P: 100.0 atm, A: 1.38e+13, b: -0.38, Ea: 2.5234e+04} - {P: 200.0 atm, A: 1.37e+13, b: -0.37, Ea: 2.5233e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H7OHT <=> CCY(CCOC)OH + OH # Reaction 2613 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.12e+25, b: -5.59, Ea: 1.9349e+04} - {P: 0.01 atm, A: 7.2e+32, b: -7.6, Ea: 2.3093e+04} - {P: 0.1 atm, A: 2.22e+34, b: -7.65, Ea: 2.513e+04} - {P: 1.0 atm, A: 2.4e+27, b: -5.28, Ea: 2.3663e+04} - {P: 10.0 atm, A: 2.24e+17, b: -2.04, Ea: 2.081e+04} - {P: 40.0 atm, A: 1.82e+17, b: -2.01, Ea: 2.0786e+04} - {P: 100.0 atm, A: 1.78e+17, b: -2.01, Ea: 2.0783e+04} - {P: 200.0 atm, A: 1.77e+17, b: -2.01, Ea: 2.0782e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H7OHT <=> IC4H7OOH + OH # Reaction 2614 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.07e+13, b: -4.21, Ea: 2.2478e+04} - {P: 0.01 atm, A: 9.74e+39, b: -10.89, Ea: 3.3616e+04} - {P: 0.1 atm, A: 2.18e+49, b: -12.65, Ea: 4.0359e+04} - {P: 1.0 atm, A: 3.32e+37, b: -8.42, Ea: 3.8539e+04} - {P: 10.0 atm, A: 2.34e+16, b: -1.56, Ea: 3.2712e+04} - {P: 40.0 atm, A: 1.44e+16, b: -1.49, Ea: 3.2656e+04} - {P: 100.0 atm, A: 1.38e+16, b: -1.48, Ea: 3.2651e+04} - {P: 200.0 atm, A: 1.37e+16, b: -1.48, Ea: 3.2649e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H8OT => CH3COCH3 + CH2O + OH # Reaction 2615 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.0e+40, b: -9.95, Ea: 2.0737e+04} - {P: 0.01 atm, A: 2.4e+41, b: -9.97, Ea: 2.0814e+04} - {P: 0.1 atm, A: 5.2e+42, b: -10.07, Ea: 2.1229e+04} - {P: 1.0 atm, A: 5.264e+32, b: -6.47, Ea: 1.9139e+04} - {P: 10.0 atm, A: 2.64e+40, b: -8.68, Ea: 2.212e+04} - {P: 40.0 atm, A: 8.08e+41, b: -9.03, Ea: 2.3e+04} - {P: 100.0 atm, A: 1.8e+41, b: -8.77, Ea: 2.3008e+04} - {P: 200.0 atm, A: 1.34e+40, b: -8.38, Ea: 2.2782e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H8OT <=> CH3 + C3KET21 # Reaction 2616 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.04e+37, b: -9.27, Ea: 2.0741e+04} - {P: 0.01 atm, A: 2.54e+38, b: -9.29, Ea: 2.0821e+04} - {P: 0.1 atm, A: 7.13e+39, b: -9.42, Ea: 2.1267e+04} - {P: 1.0 atm, A: 2.952e+28, b: -5.34, Ea: 1.8891e+04} - {P: 10.0 atm, A: 1.31e+36, b: -7.46, Ea: 2.2106e+04} - {P: 40.0 atm, A: 2.19e+37, b: -7.68, Ea: 2.3084e+04} - {P: 100.0 atm, A: 1.4e+40, b: -7.22, Ea: 2.3018e+04} - {P: 200.0 atm, A: 2.67e+34, b: -6.63, Ea: 2.2672e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H7OHI + O2 <=> TQC4H7OHIO2 # Reaction 2617 rate-constant: {A: 3.49e+14, b: -0.816, Ea: -536.49} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: IQC4H7OHT + O2 <=> IQC4H7OHTO2 # Reaction 2618 rate-constant: {A: 6.87e+16, b: -1.627, Ea: 198.7} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H7OHIO2 <=> TQC4H7OHTO2 # Reaction 2619 rate-constant: {A: 2.956e+09, b: 0.04, Ea: 1.635e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>O2QOOH ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: TQC4H7OHTO2 <=> HOCOCQ(CH3)2 + OH # Reaction 2620 rate-constant: {A: 1.75e+08, b: 1.7, Ea: 2.6e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: IQC4H7OHTO2 <=> CHOC(CH3)OHCH2Q + OH # Reaction 2621 rate-constant: {A: 1.2e+10, b: 0.35, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H7OHIO2 <=> TQC4H7OHIQ-I # Reaction 2622 rate-constant: {A: 2.56e+12, b: -0.13, Ea: 3.436e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>POOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2 - equation: TQC4H7OHIO2 <=> TQC4H7OHIQ-P # Reaction 2623 rate-constant: {A: 5.69e+08, b: 0.78, Ea: 2.185e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: IQC4H7OHTO2 <=> IQC4H7OHTQ-P # Reaction 2624 rate-constant: {A: 2.063e+07, b: 1.0, Ea: 2.107e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H7OHTO2 <=> IQC4H8OTQ-I # Reaction 2625 rate-constant: {A: 4.13e+07, b: 1.0, Ea: 2.107e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: TQC4H7OHIQ-I => HO2CHO + CH3COCH3 + OH # Reaction 2626 rate-constant: {A: 5.819e+05, b: 2.4, Ea: 2.279e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2 - equation: TQC4H7OHIQ-I <=> IC4KETIT + HO2 # Reaction 2627 rate-constant: {A: 1.829e+10, b: 0.79, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: TQC4H7OHIQ-P <=> IC3H5COHQ + HO2 # Reaction 2628 rate-constant: {A: 1.83e+10, b: 0.79, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: TQC4H7OHIQ-P <=> CH2CQCOHQ + CH3 # Reaction 2629 rate-constant: {A: 5.38e+11, b: 0.07, Ea: 2.48e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: TQC4H7OHIQ-P => IC3H5Q + HOCHO + OH # Reaction 2630 rate-constant: {A: 5.38e+11, b: 0.07, Ea: 2.48e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: TQC4H7OHIQ-P <=> COHQCYC(COC) + OH # Reaction 2631 rate-constant: {A: 2.28e+08, b: 1.29, Ea: 9890.0} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: TQC4H7OHIQ-P <=> QCYC(CCOC)OH + OH # Reaction 2632 rate-constant: {A: 4.58e+15, b: -1.08, Ea: 1.844e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: IQC4H7OHTQ-P => OH + CH2O + CH2COHCH2OOH # Reaction 2633 rate-constant: {A: 1.2e+10, b: 0.35, Ea: 1.57e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H7OHTQ-P <=> OH + IC4H6Q2-II # Reaction 2634 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.53e+40, b: -9.91, Ea: 3.26314e+04} - {P: 0.1 atm, A: 2.54e+37, b: -8.72, Ea: 3.29095e+04} - {P: 1.0 atm, A: 1.12e+31, b: -6.53, Ea: 3.18066e+04} - {P: 10.0 atm, A: 1.98e+21, b: -3.34, Ea: 2.91378e+04} - {P: 100.0 atm, A: 1.95e+10, b: 0.154, Ea: 2.5612e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H8OTQ-I => OH + CH2O + C3KET21 # Reaction 2635 rate-constant: {A: 1.2e+10, b: 0.35, Ea: 1.57e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IQC4H8OTQ-I <=> CH3 + CO(CH2OOH)2 # Reaction 2636 rate-constant: {A: 2.74e+13, b: 0.24, Ea: 2.983e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H5COHQ => HOCHO + C3H5-T + OH # Reaction 2637 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: |- =========================================================================================================== \SUBSPECIES: IC4KETITIC3H5COHQ\CH2CQCOHQ\IC3H5Q\COHQCYC(COC)\QCYC(CCOC)OH\HOCOCQ(CH3)2\CH2COHCH2OOH\IC4H6Q2-II\CO(CH2OOH)2\CHOC(CH3)OHCH2Q =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2 - equation: CH2CQCOHQ => HOCHO + CH2CO + 2 OH # Reaction 2638 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: CH2CQCOHQ => HCO + CH2CO + 3 OH # Reaction 2639 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: IC3H5Q => CH2CO + CH3 + OH # Reaction 2640 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: COHQCYC(COC) => HOCHO + CH2O + C2H3 + OH # Reaction 2641 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: QCYC(CCOC)OH => HOCHO + CH2CO + CH3 + OH # Reaction 2642 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: HOCOCQ(CH3)2 => CO + CH3COCH3 + 2 OH # Reaction 2643 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4H6Q2-II => OH + CH2O + HO2 + C3H4-A # Reaction 2644 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: CO(CH2OOH)2 => 2 OH + 2 CH2O + CO # Reaction 2645 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: CHOC(CH3)OHCH2Q => OH + CH2O + H + CH3COCHO # Reaction 2646 rate-constant: {A: 1.59e+20, b: -1.5, Ea: 4.287946e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: CH3COCHO + OH => 2 CO + CH3 + H2O # Reaction 2647 rate-constant: {A: 6.1329948e+04, b: 2.65419, Ea: -4586.4} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: IC4KETIT + OH <=> TC3H6O2HCO + H2O # Reaction 2648 rate-constant: {A: 6.1329948e+04, b: 2.65419, Ea: -4586.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2 - equation: IC4KETIT + HO2 <=> TC3H6O2HCO + H2O2 # Reaction 2649 rate-constant: {A: 1.1773e-04, b: 4.91966, Ea: 3684.2744} note: '\Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2' - equation: TC3H6O2HCO => CH3COCH3 + CO + OH # Reaction 2650 rate-constant: {A: 1.278e+20, b: -1.89, Ea: 3.446e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\Comment: !ANALOGY TO O2+QOOH_2 - equation: C2CY(COC)OH + OH => IC3H6CO + OH + H2O # Reaction 2651 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.0} note: |- =========================================================================================================== \ENDSUBSPECIES: IC4KETITIC3H5COHQ\CH2CQCOHQ\IC3H5Q\COHQCYC(COC)\QCYC(CCOC)OH\HOCOCQ(CH3)2\CH2COHCH2OOH\IC4H6Q2-II\CO(CH2OOH)2\CHOC(CH3)OHCH2Q =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2CY(COC)OHCCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2CY(COC)OH + HO2 => IC3H6CO + OH + H2O2 # Reaction 2652 rate-constant: {A: 8.6, b: 3.46, Ea: 9732.326} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(CCO)COH + OH => IC3H5CHO + OH + H2O # Reaction 2653 rate-constant: {A: 566.0, b: 2.93, Ea: -4039.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(CCO)COH + HO2 => IC3H5CHO + OH + H2O2 # Reaction 2654 rate-constant: {A: 0.181, b: 3.98, Ea: 9056.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(CCO)COH + OH => PC3H4OH-2 + CH2O + H2O # Reaction 2655 rate-constant: {A: 1260.0, b: 2.97, Ea: -2660.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(CCO)COH + HO2 => PC3H4OH-2 + CH2O + H2O2 # Reaction 2656 rate-constant: {A: 1.4e-05, b: 5.26, Ea: 8267.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(CCOC)OH + OH => CH2O + SC3H4OH + H2O # Reaction 2657 rate-constant: {A: 566.0, b: 2.93, Ea: -4039.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CCY(CCOC)OH + HO2 => CH2O + SC3H4OH + H2O2 # Reaction 2658 rate-constant: {A: 0.181, b: 3.98, Ea: 9056.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + IC4H7 <=> C3H4-A + AC5H10 # Reaction 2659 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.039 atm, A: 3.76e+65, b: -15.935, Ea: 2.0251e+04} - {P: 0.078 atm, A: 8.65e+58, b: -14.49, Ea: 1.8566e+04} - {P: 0.156 atm, A: 1.31e+54, b: -12.995, Ea: 1.6742e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C2CY(COC)OHCCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: IC4H9OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: H15DE2M \MECHCOMMENTS: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM \MECHCOMMENTS: IC4H8OH HAS NOT CONSUMPTION PATHWAYS, KPS, 12 / 05 / 2016 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: NL \REF !\Ref: WARNING !\Comment: WARNING - equation: IC4H7 + IC4H7 <=> H15DE25DM # Reaction 2660 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0799 atm, A: 1.8e+55, b: -12.619, Ea: 2.0267964e+04} - {P: 0.1867 atm, A: 1.53e+60, b: -14.032, Ea: 2.3218784e+04} - {P: 0.3467 atm, A: 1.25e+34, b: -6.32, Ea: 9786.327} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + H <=> H15DE25DM-S + H2 # Reaction 2661 rate-constant: {A: 2420.0, b: 3.05, Ea: 1995.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING - equation: H15DE25DM + O2 <=> H15DE25DM-S + HO2 # Reaction 2662 rate-constant: {A: 48.8, b: 3.48, Ea: 3.48e+04} note: '\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + O <=> H15DE25DM-S + OH # Reaction 2663 rate-constant: {A: 1.75e+11, b: 0.7, Ea: 5884.0} note: '\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + OH <=> H15DE25DM-S + H2O # Reaction 2664 rate-constant: {A: 7.769e+05, b: 2.2, Ea: -437.18} note: '\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + HO2 <=> H15DE25DM-S + H2O2 # Reaction 2665 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + CH3 <=> H15DE25DM-S + CH4 # Reaction 2666 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + H <=> H15DE25DM-A + H2 # Reaction 2667 rate-constant: {A: 2.24e+07, b: 2.04, Ea: 2840.0} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + O2 <=> H15DE25DM-A + HO2 # Reaction 2668 rate-constant: {A: 1030.0, b: 3.19, Ea: 3.79e+04} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + O <=> H15DE25DM-A + OH # Reaction 2669 rate-constant: {A: 0.01936, b: 4.54, Ea: -2468.4} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + OH <=> H15DE25DM-A + H2O # Reaction 2670 rate-constant: {A: 4.2e+07, b: 1.77, Ea: 271.4} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + HO2 <=> H15DE25DM-A + H2O2 # Reaction 2671 rate-constant: {A: 0.292, b: 4.12, Ea: 1.2802e+04} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM + CH3 <=> H15DE25DM-A + CH4 # Reaction 2672 rate-constant: {A: 4.42, b: 3.5, Ea: 5675.0} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + B13DE2M <=> H15DE25DM-S # Reaction 2673 rate-constant: {A: 7070.0, b: 2.48, Ea: 6130.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: C ZHOU ESTIMATEDG !\Comment: WARNING - equation: C3H4-A + AC5H9-D <=> H15DE25DM-A # Reaction 2674 rate-constant: {A: 2.84e+04, b: 2.5, Ea: 8847.5} note: '\Author: WARNING !\Ref: C ZHOU CALCULATED AT QCISD(T)/ CBS / / M062X / 6-311++G(D,P) LEVEL OF THEORY !\Comment: WARNING' - equation: H15DE25DM-A + HO2 <=> H15DE25DM-AO + OH # Reaction 2675 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: NL !REF !\Ref: WARNING !\Comment: WARNING - equation: H15DE25DM-S + HO2 <=> H15DE25DM-SO + OH # Reaction 2676 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: NL !REF !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM-AO <=> H15DE2M-T + CH2O # Reaction 2677 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H15DE2M-T <=> C3H4-A + IC4H7 # Reaction 2678 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.91e+73, b: -19.08, Ea: 5.397e+04} - {P: 0.01 atm, A: 2.81e+38, b: -8.55, Ea: 3.849e+04} - {P: 0.1 atm, A: 6.02e+62, b: -15.39, Ea: 5.186e+04} - {P: 0.1 atm, A: 7.08e+35, b: -7.62, Ea: 3.806e+04} - {P: 1.0 atm, A: 1.02e+57, b: -13.29, Ea: 5.173e+04} - {P: 1.0 atm, A: 3.89e+31, b: -6.14, Ea: 3.726e+04} - {P: 10.0 atm, A: 2.47e+51, b: -11.31, Ea: 5.164e+04} - {P: 10.0 atm, A: 7.17e+26, b: -4.5, Ea: 3.634e+04} - {P: 100.0 atm, A: 5.58e+45, b: -9.38, Ea: 5.149e+04} - {P: 100.0 atm, A: 7.36e+21, b: -2.79, Ea: 3.531e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM-SO <=> IC3H5CHO + IC4H7 # Reaction 2679 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H15DE25DM-SO <=> C3H5-T + IC4H7CHO # Reaction 2680 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + O2 => IC4H7CO + HO2 # Reaction 2681 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.5874e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + H => IC4H7CO + H2 # Reaction 2682 rate-constant: {A: 7.15e+05, b: 2.4, Ea: 1577.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + O => IC4H7CO + OH # Reaction 2683 rate-constant: {A: 1.44e+07, b: 1.858, Ea: 3311.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + OH => IC4H7CO + H2O # Reaction 2684 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + HO2 => IC4H7CO + H2O2 # Reaction 2685 rate-constant: {A: 1.18e-04, b: 4.9, Ea: 3684.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + CH3 => IC4H7CO + CH4 # Reaction 2686 rate-constant: {A: 2.5, b: 3.6, Ea: 4329.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CO => CO + IC4H7 # Reaction 2687 rate-constant: {A: 1.37e+21, b: -2.179, Ea: 3.941e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + O2 => IC4H7CHO-A + HO2 # Reaction 2688 rate-constant: {A: 1030.0, b: 3.19, Ea: 3.79e+04} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + H => IC4H7CHO-A + H2 # Reaction 2689 rate-constant: {A: 2.24e+07, b: 2.04, Ea: 2840.0} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + O => IC4H7CHO-A + OH # Reaction 2690 rate-constant: {A: 0.01936, b: 4.54, Ea: -2468.4} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + OH => IC4H7CHO-A + H2O # Reaction 2691 rate-constant: {A: 4.2e+07, b: 1.77, Ea: 271.4} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + HO2 => IC4H7CHO-A + H2O2 # Reaction 2692 rate-constant: {A: 0.292, b: 4.12, Ea: 1.2802e+04} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO + CH3 => IC4H7CHO-A + CH4 # Reaction 2693 rate-constant: {A: 4.42, b: 3.5, Ea: 5675.0} note: '\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7CHO-A => C3H4-A + CH2CHO # Reaction 2694 rate-constant: {A: 1.258e+11, b: 1.22866, Ea: 5.67255774e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + OH <=> IC4H7OH # Reaction 2695 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \SUBSPECIES: IC4H7OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: IC4H7O + H <=> IC4H7OH # Reaction 2696 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING' - equation: IC4H6OH + H <=> IC4H7OH # Reaction 2697 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: CH2CCH2OH + CH3 <=> IC4H7OH # Reaction 2698 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC4H7OH + O2 <=> IC4H6OH + HO2 # Reaction 2699 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 3.99e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING - equation: IC4H7OH + OH <=> IC4H6OH + H2O # Reaction 2700 rate-constant: {A: 1260.0, b: 2.97, Ea: -2660.593} note: '\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL' - equation: IC4H7OH + HO2 <=> IC4H6OH + H2O2 # Reaction 2701 rate-constant: {A: 1.45e-05, b: 5.26, Ea: 8267.907} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H6OH + H2 <=> IC4H7OH + H # Reaction 2702 rate-constant: {A: 2.16e+04, b: 2.38, Ea: 1.899e+04} note: '\Author: WARNING !\Ref: ANALOGY C3H5-A+X -->PRODUCTS !\Comment: WARNING' - equation: IC4H6OH + CH2O <=> IC4H7OH + HCO # Reaction 2703 rate-constant: {A: 6.3e+08, b: 1.9, Ea: 1.819e+04} note: '\Author: WARNING !\Ref: RATE CONSTANT ANALOGY TO C3H5-A+CH2O(X 5) !\Comment: WARNING' - equation: IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7 # Reaction 2704 rate-constant: {A: 470.0, b: 3.3, Ea: 1.984e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC4H7O + H2 <=> IC4H7OH + H # Reaction 2705 rate-constant: {A: 9.05e+06, b: 2.0, Ea: 1.783e+04} note: '\Author: WARNING !\Ref: (TSANG / HAMPSON 86) X 5 !\Comment: WARNING' - equation: IC4H7OH + HCO <=> IC4H7O + CH2O # Reaction 2706 rate-constant: {A: 3.02e+11, b: 0.0, Ea: 1.816e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC4H7O <=> IC4H6OH # Reaction 2707 rate-constant: {A: 1.391e+11, b: 0.0, Ea: 1.56e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: EA<=>8.6+7(RING STRAIN+EABS OF PRIMARY H BY RO) !\Comment: WARNING - equation: C3H4-A + CH2OH <=> IC4H6OH # Reaction 2708 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH # Reaction 2709 rate-constant: {A: 1.446e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: IC4H7OH + H <=> IC4H8OH # Reaction 2710 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH IC4H9 -->IC4H8+H !\Comment: WARNING - equation: IC4H7O + O2 <=> IC3H5CHO + HO2 # Reaction 2711 rate-constant: {A: 3.0e+10, b: 0.0, Ea: 1649.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\Comment: WARNING - equation: IC4H7O + HO2 <=> IC3H5CHO + H2O2 # Reaction 2712 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING' - equation: IC4H7O + CH3 <=> IC3H5CHO + CH4 # Reaction 2713 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING' - equation: IC4H7O + O <=> IC3H5CHO + OH # Reaction 2714 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING' - equation: IC4H7O + OH <=> IC3H5CHO + H2O # Reaction 2715 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING' - equation: IC4H7O + H <=> IC3H5CHO + H2 # Reaction 2716 rate-constant: {A: 1.99e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING' - equation: IC3H6OHCHO + OH => TC3H6OH + CO + H2O # Reaction 2717 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: |- =========================================================================================================== \ENDSUBSPECIES: IC4H7OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC3H6OHCHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: SP !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING - equation: IC3H6OHCHO + H => TC3H6OH + CO + H2 # Reaction 2718 rate-constant: {A: 8.66e+05, b: 2.3, Ea: 1426.0} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: IC3H6OHCHO + HO2 => TC3H6OH + CO + H2O2 # Reaction 2719 rate-constant: {A: 1.01e-04, b: 5.0, Ea: 3429.0} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: IC3H6OHCHO + CH3 => TC3H6OH + CO + CH4 # Reaction 2720 rate-constant: {A: 3.94, b: 3.6, Ea: 4223.0} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: C4H5-N + H <=> C4H5-I + H # Reaction 2721 rate-constant: {A: 3.1e+26, b: -3.35, Ea: 1.7423e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: IC3H6OHCHO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: H15DE2M ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H6 \MECHCOMMENTS: CWZ HAS UPDATED ALL OF THE C4H6 SUBMECH CHANGES FIRST ADOPTED INTO MASTER_MECHANISM 16_17.MECH, TRANSPORT PROPERTIES WERE GENERATED QUICKLY BASED ON SIMILARLY SIZED RADICALS, \MECHCOMMENTS: A CONSISTENT SET OF TRANSPORT DATA WILL HAVE TO BE GENERATED AT SOME STAGE \MECHCOMMENTS: KPS, 22 / 07 / 2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? \MECHCOMMENTS: C4H4O IS STILL BEING USED FOR FURAN /VINYL KETENE \MECHCOMMENTS: KPS 12 / 05 / 2016, THERE ARE DUPLICATE REACTIONS FOR C4H5-N+O2, COMMENTING OUT OLD HPL \MECHCOMMENTS: KPS, 03 / 08 / 2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H5-N + H <=> C4H4 + H2 # Reaction 2722 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-I + H <=> C4H4 + H2 # Reaction 2723 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-I + H <=> C3H3 + CH3 # Reaction 2724 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-2 + H <=> C4H5-I + H # Reaction 2725 rate-constant: {A: 3.1e+26, b: -3.35, Ea: 1.7423e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-N + OH <=> C4H4 + H2O # Reaction 2726 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-I + OH <=> C4H4 + H2O # Reaction 2727 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-2 + OH <=> CH2OH + C3H3 # Reaction 2728 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-N + HCO <=> C4H6 + CO # Reaction 2729 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-I + HCO <=> C4H6 + CO # Reaction 2730 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-N + HO2 => C2H3 + CH2CO + OH # Reaction 2731 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-2 + HO2 => OH + C2H2 + CH3CO # Reaction 2732 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-2 + O2 <=> CH3CO + CH2CO # Reaction 2733 rate-constant: {A: 2.16e+10, b: 0.0, Ea: 2500.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H5-2 + O <=> CH2O + C3H3 # Reaction 2734 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H6 <=> C2H3 + C2H3 # Reaction 2735 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 2.34423e+74, b: -17.69, Ea: 1.408e+05} - {P: 0.0789474 atm, A: 2.29087e+74, b: -17.51, Ea: 1.421e+05} - {P: 0.157895 atm, A: 4.36516e+73, b: -17.13, Ea: 1.429e+05} - {P: 0.315789 atm, A: 1.34896e+72, b: -16.55, Ea: 1.434e+05} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING - equation: C4H6 <=> C2H2 + C2H4 # Reaction 2736 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 1.41254e+64, b: -14.55, Ea: 1.145e+05} - {P: 0.0789474 atm, A: 3.71535e+60, b: -13.47, Ea: 1.13e+05} - {P: 0.157895 atm, A: 3.01995e+56, b: -12.24, Ea: 1.111e+05} - {P: 0.315789 atm, A: 8.91251e+51, b: -10.91, Ea: 1.087e+05} note: '\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 <=> C4H6-2 # Reaction 2737 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 2.34423e+73, b: -17.49, Ea: 1.085e+05} - {P: 0.0789474 atm, A: 4.57088e+71, b: -16.91, Ea: 1.087e+05} - {P: 0.157895 atm, A: 9.54993e+69, b: -16.33, Ea: 1.09e+05} - {P: 0.315789 atm, A: 2.04174e+67, b: -15.48, Ea: 1.085e+05} note: '\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 <=> CH3 + C3H3 # Reaction 2738 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 1.5849e+148, b: -37.24, Ea: 1.885e+05} - {P: 0.0789474 atm, A: 8.9125e+159, b: -40.32, Ea: 2.013e+05} - {P: 0.157895 atm, A: 5.2481e+196, b: -50.0, Ea: 2.436e+05} - {P: 0.315789 atm, A: 4.0738e+196, b: -50.0, Ea: 2.414e+05} note: '\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 => C2H2 + C2H3 + H # Reaction 2739 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 5.88844e+72, b: -17.33, Ea: 1.391e+05} - {P: 0.0789474 atm, A: 4.36516e+72, b: -17.11, Ea: 1.404e+05} - {P: 0.157895 atm, A: 6.16595e+71, b: -16.7, Ea: 1.414e+05} - {P: 0.315789 atm, A: 1.47911e+70, b: -16.08, Ea: 1.418e+05} note: '\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 => C4H4 + H + H # Reaction 2740 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 4.46684e+73, b: -17.11, Ea: 1.325e+05} - {P: 0.0789474 atm, A: 1.54882e+72, b: -16.55, Ea: 1.33e+05} - {P: 0.157895 atm, A: 1.09648e+70, b: -15.81, Ea: 1.33e+05} - {P: 0.315789 atm, A: 1.41254e+67, b: -14.87, Ea: 1.323e+05} note: '\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + CH3 <=> C4H6-2 # Reaction 2741 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03947 atm, A: 1.1e+47, b: -10.66, Ea: 1.502e+04} - {P: 0.07895 atm, A: 7.04e+44, b: -9.94, Ea: 1.499e+04} - {P: 0.1579 atm, A: 7.2e+42, b: -9.28, Ea: 1.508e+04} - {P: 0.3158 atm, A: 1.46e+40, b: -8.42, Ea: 1.488e+04} - {P: 1.0 atm, A: 8.26e+34, b: -6.78, Ea: 1.428e+04} - {P: 3.162 atm, A: 1.99e+29, b: -5.05, Ea: 1.366e+04} - {P: 10.0 atm, A: 1.15e+23, b: -3.15, Ea: 1.291e+04} - {P: 31.62 atm, A: 3.72e+15, b: -0.92, Ea: 1.161e+04} - {P: 100.0 atm, A: 8.72e+06, b: 1.62, Ea: 9655.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-N + C2H3 <=> C6H6 + H2 # Reaction 2742 rate-constant: {A: 1.84e-13, b: 7.07, Ea: -3611.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C4H5-2 + C2H <=> C3H3 + C3H3 # Reaction 2743 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-2 + C2H2 <=> C6H6 + H # Reaction 2744 rate-constant: {A: 8.12e+19, b: -3.029, Ea: 1.3585e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + C4H6 <=> C6H9-A # Reaction 2745 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.00112 atm, A: 8.34e+31, b: -6.61, Ea: 8050.0} - {P: 0.00222 atm, A: 1.21e+32, b: -6.56, Ea: 8400.0} - {P: 0.00802 atm, A: 5.9e+31, b: -6.28, Ea: 9030.0} - {P: 0.0453 atm, A: 1.04e+27, b: -4.66, Ea: 7940.0} - {P: 0.325 atm, A: 1.15e+18, b: -1.84, Ea: 4850.0} - {P: 2.33 atm, A: 2.94e+11, b: 0.251, Ea: 2705.0} - {P: 13.1 atm, A: 3.92e+07, b: 1.469, Ea: 1428.0} - {P: 47.5 atm, A: 9.08e+05, b: 1.979, Ea: 880.0} - {P: 94.1 atm, A: 2.88e+05, b: 2.134, Ea: 712.0} note: '\Author: WARNING !\Ref: BURAS, Z. J. ET AL, JPCA, 2015, !119, 7325-7338. !\Comment: WARNING' - equation: C6H9-A <=> C6H8 + H # Reaction 2746 rate-constant: {A: 2.29e+06, b: 2.017, Ea: 4.0664e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H9-A <=> CYHEXEN-4J # Reaction 2747 rate-constant: {A: 5.041e+08, b: 0.7, Ea: 2.0246e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H9-A <=> CYPENTN-4MJ # Reaction 2748 rate-constant: {A: 5.249e+08, b: 0.846, Ea: 1.9298e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYPENTN-4MJ <=> H + CYPENTN-4MTHNE # Reaction 2749 rate-constant: {A: 1.972e+07, b: 1.802, Ea: 3.2304e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXEN-4J <=> H + CYHEXDN13 # Reaction 2750 rate-constant: {A: 7.487e+08, b: 1.395, Ea: 3.3132e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXEN-4J <=> H + CYHEXDN14 # Reaction 2751 rate-constant: {A: 2.097e+09, b: 1.299, Ea: 3.3394e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYPENTN-4MJ <=> CYPENTN-4M4J # Reaction 2752 rate-constant: {A: 5.265e-07, b: 5.639, Ea: 2.4541e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYPENTN-4MJ <=> CYPENTN-4M3J # Reaction 2753 rate-constant: {A: 3.537e-16, b: 8.138, Ea: 1.4583e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYPENTN-4M3J <=> C5H6 + CH3 # Reaction 2754 rate-constant: {A: 4.961e+11, b: 0.717, Ea: 3.8962e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYPENTN-4M4J <=> CYPENTN-4M3J # Reaction 2755 rate-constant: {A: 3.239e-08, b: 6.224, Ea: 2.4481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC6H7 <=> C6H6 + H # Reaction 2756 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.51e+48, b: -12.303, Ea: 3.2977e+04} - {P: 0.01 atm, A: 2.31e+55, b: -13.964, Ea: 3.7897e+04} - {P: 0.1 atm, A: 1.72e+58, b: -14.373, Ea: 4.1754e+04} - {P: 1.0 atm, A: 3.54e+56, b: -13.443, Ea: 4.3794e+04} - {P: 10.0 atm, A: 5.31e+49, b: -11.051, Ea: 4.3213e+04} - {P: 100.0 atm, A: 2.45e+36, b: -6.84, Ea: 3.8803e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC6H7 + H <=> CYHEXDN13 # Reaction 2757 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 9.25e+39, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 7.0e+60, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 1.69e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 5.0e+57, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 4.53e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 8.4e+52, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 2.39e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 3.45e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 5.5e+20, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 7.7e+14, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 4.57e+11, b: 0.65, Ea: -610.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC6H7 + H <=> CYHEXDN14 # Reaction 2758 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 9.25e+39, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 7.0e+60, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 1.69e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 5.0e+57, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 4.53e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 8.4e+52, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 2.39e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 3.45e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 5.5e+20, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 7.7e+14, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 4.57e+11, b: 0.65, Ea: -610.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXDN13 <=> C6H6 + H2 # Reaction 2759 rate-constant: {A: 5.66e+14, b: 0.0, Ea: 6.531e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXDN14 <=> C6H6 + H2 # Reaction 2760 rate-constant: {A: 1.15e+12, b: 0.0, Ea: 4.284e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXDN13 + CH3 <=> CYC6H7 + CH4 # Reaction 2761 rate-constant: {A: 3.49, b: 3.494, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXDN13 + H <=> CYC6H7 + H2 # Reaction 2762 rate-constant: {A: 2.16e+05, b: 2.666, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXDN14 + H <=> CYC6H7 + H2 # Reaction 2763 rate-constant: {A: 2.16e+05, b: 2.666, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYHEXDN14 + CH3 <=> CYC6H7 + CH4 # Reaction 2764 rate-constant: {A: 3.49, b: 3.494, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H8 + H <=> C6H7-2 + H2 # Reaction 2765 rate-constant: {A: 9.92e+06, b: 2.32, Ea: 1.1566e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H8 + O2 <=> C6H7-2 + HO2 # Reaction 2766 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H8 + O <=> C6H7-2 + OH # Reaction 2767 rate-constant: {A: 1.44e+05, b: 2.61, Ea: 3029.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H8 + OH <=> C6H7-2 + H2O # Reaction 2768 duplicate: true rate-constant: {A: 1.54e+06, b: 2.07, Ea: 1440.58} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C6H8 + OH <=> C6H7-2 + H2O # Reaction 2769 duplicate: true rate-constant: {A: 1.62e+06, b: 1.99, Ea: 2149.93} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C6H8 + HO2 <=> C6H7-2 + H2O2 # Reaction 2770 rate-constant: {A: 7.51e-03, b: 4.52, Ea: 1.471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H7-2 + O2 <=> CVCCVCCJVO + CH2O # Reaction 2771 rate-constant: {A: 2.19e+09, b: 1.08, Ea: 1.242e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: C4H5-I+O2<=>C2H3CO+CH2O' - equation: C4H6 + H <=> C4H5-N + H2 # Reaction 2772 rate-constant: {A: 3.47e+05, b: 2.787, Ea: 1.3573e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + O <=> C4H5-N + OH # Reaction 2773 rate-constant: {A: 2.4e+11, b: 0.7, Ea: 8959.1} note: '\Author: ANALOGY TO PROPENE !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + OH <=> C4H5-N + H2O # Reaction 2774 duplicate: true rate-constant: {A: 1.53e+06, b: 2.07, Ea: 1905.53} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C4H6 + OH <=> C4H5-N + H2O # Reaction 2775 duplicate: true rate-constant: {A: 3.49e+06, b: 2.04, Ea: 4291.92} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C4H6 + HO2 <=> C4H5-N + H2O2 # Reaction 2776 rate-constant: {A: 1910.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: ANALOGY TO PROPENE FROM AB INITIO CALCULATION CARRIED OUT BY JORGE MENDES. !\Ref: WARNING !\Comment: UNPUBLISHED' - equation: C4H6 + O2 <=> C4H5-N + HO2 # Reaction 2777 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: ANALOGY FROM PROPENE !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + CH3 <=> C4H5-N + CH4 # Reaction 2778 rate-constant: {A: 3770.0, b: 2.863, Ea: 1.3853e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + C2H3 <=> C4H5-N + C2H4 # Reaction 2779 rate-constant: {A: 3.437e-04, b: 4.732, Ea: 6.579} note: '\Author: WARNING !\Ref: BURAS ET AL. JPCA, 2015, 119, 7325-7338. !\Comment: WARNING' - equation: C4H6 + H <=> C4H5-I + H2 # Reaction 2780 rate-constant: {A: 9.92e+06, b: 2.32, Ea: 1.1566e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + O2 <=> C4H5-I + HO2 # Reaction 2781 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + O <=> C4H5-I + OH # Reaction 2782 rate-constant: {A: 1.44e+05, b: 2.61, Ea: 3029.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + OH <=> C4H5-I + H2O # Reaction 2783 duplicate: true rate-constant: {A: 1.54e+06, b: 2.07, Ea: 1440.58} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C4H6 + OH <=> C4H5-I + H2O # Reaction 2784 duplicate: true rate-constant: {A: 1.62e+06, b: 1.99, Ea: 2149.93} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C4H6 + HO2 <=> C4H5-I + H2O2 # Reaction 2785 rate-constant: {A: 7.51e-03, b: 4.52, Ea: 1.471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + CH3 <=> C4H5-I + CH4 # Reaction 2786 rate-constant: {A: 5.46e+04, b: 2.547, Ea: 1.1858e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + C2H3 <=> C4H5-I + C2H4 # Reaction 2787 rate-constant: {A: 6.21e-04, b: 4.814, Ea: 4.902} note: '\Author: WARNING !\Ref: BURAS ET AL. JPCA, 2015, 119, 7325-7338. !\Comment: WARNING' - equation: C4H6 + HCO <=> C4H5-I + CH2O # Reaction 2788 rate-constant: {A: 5.16e+05, b: 2.25, Ea: 1.676e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + CH2OH <=> C4H5-I + CH3OH # Reaction 2789 rate-constant: {A: 15.3, b: 3.11, Ea: 1.221e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + CH3O2 <=> C4H5-I + CH3O2H # Reaction 2790 rate-constant: {A: 1580.0, b: 2.81, Ea: 1.405e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + C2H5 <=> C4H5-I + C2H6 # Reaction 2791 rate-constant: {A: 5.01e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-N <=> C4H5-I # Reaction 2792 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 2.4e+60, b: -16.08, Ea: 4.75e+04} - {P: 0.0263 atm, A: 1.3e+62, b: -16.38, Ea: 4.96e+04} - {P: 0.12 atm, A: 4.9e+66, b: -17.26, Ea: 5.54e+04} - {P: 1.0 atm, A: 1.5e+67, b: -16.89, Ea: 5.91e+04} - {P: 10.0 atm, A: 2.0e+60, b: -14.46, Ea: 5.86e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H5-2 <=> C4H5-I # Reaction 2793 rate-constant: {A: 1.5e+67, b: -16.89, Ea: 5.91e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C2H3 + C2H2 <=> C4H4 + H # Reaction 2794 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 7.2e+13, b: -0.48, Ea: 6100.0} - {P: 0.0263 atm, A: 5.0e+14, b: -0.71, Ea: 6700.0} - {P: 0.12 atm, A: 4.6e+16, b: -1.25, Ea: 8400.0} - {P: 1.0 atm, A: 2.0e+18, b: -1.68, Ea: 1.06e+04} - {P: 10.0 atm, A: 4.9e+16, b: -1.13, Ea: 1.18e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C2H3 + C2H2 <=> C4H5-N # Reaction 2795 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 1.1e+31, b: -7.14, Ea: 5600.0} - {P: 0.0263 atm, A: 1.1e+32, b: -7.33, Ea: 6200.0} - {P: 0.12 atm, A: 2.4e+31, b: -6.95, Ea: 5600.0} - {P: 1.0 atm, A: 9.3e+38, b: -8.76, Ea: 1.2e+04} - {P: 10.0 atm, A: 8.1e+37, b: -8.09, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C2H3 + C2H2 <=> C4H5-I # Reaction 2796 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 5.0e+34, b: -8.42, Ea: 7900.0} - {P: 0.0263 atm, A: 2.1e+36, b: -8.78, Ea: 9100.0} - {P: 0.12 atm, A: 1.0e+37, b: -8.77, Ea: 9800.0} - {P: 1.0 atm, A: 1.6e+46, b: -10.98, Ea: 1.86e+04} - {P: 10.0 atm, A: 5.1e+53, b: -12.64, Ea: 2.88e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C2H3 + C2H3 <=> C4H5-I + H # Reaction 2797 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0263 atm, A: 1.5e+30, b: -4.95, Ea: 1.2958e+04} - {P: 0.12 atm, A: 7.2e+28, b: -4.49, Ea: 1.4273e+04} - {P: 1.0 atm, A: 1.2e+22, b: -2.44, Ea: 1.3654e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C2H3 + C2H3 <=> C4H5-N + H # Reaction 2798 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0263 atm, A: 1.1e+24, b: -3.28, Ea: 1.2395e+04} - {P: 0.12 atm, A: 4.6e+24, b: -3.38, Ea: 1.465e+04} - {P: 1.0 atm, A: 2.4e+20, b: -2.04, Ea: 1.5361e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H4 + H <=> C4H5-N # Reaction 2799 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 1.2e+51, b: -12.57, Ea: 1.23e+04} - {P: 0.0263 atm, A: 4.2e+50, b: -12.34, Ea: 1.25e+04} - {P: 0.12 atm, A: 1.1e+50, b: -11.94, Ea: 1.34e+04} - {P: 1.0 atm, A: 1.3e+51, b: -11.92, Ea: 1.65e+04} - {P: 10.0 atm, A: 6.2e+45, b: -10.08, Ea: 1.58e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + H <=> C4H5-I # Reaction 2800 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 6.1e+53, b: -13.19, Ea: 1.42e+04} - {P: 0.0263 atm, A: 9.6e+52, b: -12.85, Ea: 1.43e+04} - {P: 0.12 atm, A: 2.1e+52, b: -12.44, Ea: 1.55e+04} - {P: 1.0 atm, A: 4.9e+51, b: -11.92, Ea: 1.77e+04} - {P: 10.0 atm, A: 1.5e+48, b: -10.58, Ea: 1.88e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-4 <=> C4H6 + H # Reaction 2801 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.57e+61, b: -15.34, Ea: 5.351e+04} - {P: 0.01 atm, A: 2.48e+31, b: -6.49, Ea: 3.863e+04} - {P: 0.1 atm, A: 2.61e+55, b: -13.05, Ea: 5.32e+04} - {P: 0.1 atm, A: 1.57e+29, b: -5.7, Ea: 3.829e+04} - {P: 1.0 atm, A: 1.85e+50, b: -11.21, Ea: 5.329e+04} - {P: 1.0 atm, A: 1.2e+24, b: -3.93, Ea: 3.729e+04} - {P: 10.0 atm, A: 5.76e+44, b: -9.32, Ea: 5.314e+04} - {P: 10.0 atm, A: 2.75e+19, b: -2.34, Ea: 3.636e+04} - {P: 100.0 atm, A: 1.91e+29, b: -4.64, Ea: 4.596e+04} - {P: 100.0 atm, A: 6.41e+20, b: -2.84, Ea: 3.654e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H71-3 <=> C4H71-4 # Reaction 2802 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.71e+56, b: -13.54, Ea: 6.5567e+04} - {P: 1.0 atm, A: 9.57e+47, b: -10.53, Ea: 6.4329e+04} - {P: 10.0 atm, A: 5.46e+32, b: -5.78, Ea: 5.8734e+04} - {P: 100.0 atm, A: 7.59e+18, b: -1.59, Ea: 5.2574e+04} note: '\Author: YANG LI CAUCLATED QRRK !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-3 <=> C2H4 + C2H3 # Reaction 2803 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.65e+72, b: -18.32, Ea: 7.782e+04} - {P: 0.01 atm, A: 1.83e+49, b: -11.65, Ea: 6.541e+04} - {P: 0.1 atm, A: 2.53e+70, b: -17.14, Ea: 8.055e+04} - {P: 0.1 atm, A: 3.08e+42, b: -9.35, Ea: 6.516e+04} - {P: 1.0 atm, A: 5.29e+69, b: -16.52, Ea: 8.49e+04} - {P: 1.0 atm, A: 3.5e+29, b: -5.14, Ea: 6.306e+04} - {P: 10.0 atm, A: 4.15e+25, b: -3.37, Ea: 6.5602e+04} - {P: 100.0 atm, A: 3.7e+06, b: 2.13, Ea: 5.901e+04} - {P: 100.0 atm, A: 3.75e+73, b: -16.82, Ea: 1.009e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-4 <=> C2H4 + C2H3 # Reaction 2804 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.97e+70, b: -18.28, Ea: 5.855e+04} - {P: 0.01 atm, A: 6.59e+40, b: -9.38, Ea: 4.501e+04} - {P: 0.1 atm, A: 6.16e+62, b: -15.38, Ea: 5.793e+04} - {P: 0.1 atm, A: 1.01e+38, b: -8.3, Ea: 4.477e+04} - {P: 1.0 atm, A: 3.18e+57, b: -13.38, Ea: 5.836e+04} - {P: 1.0 atm, A: 4.58e+33, b: -6.76, Ea: 4.404e+04} - {P: 10.0 atm, A: 1.48e+52, b: -11.45, Ea: 5.876e+04} - {P: 10.0 atm, A: 8.26e+27, b: -4.77, Ea: 4.291e+04} - {P: 100.0 atm, A: 1.69e+47, b: -9.72, Ea: 5.952e+04} - {P: 100.0 atm, A: 2.33e+22, b: -2.88, Ea: 4.175e+04} note: |- PLOG / +1.00000000E+001 -2.34000000E+033 -6.18000000E+000 +6.47800000E+004 / PLOG / +1.00000000E+001 +3.16000000E+022 -2.54000000E+000 +6.21700000E+004 / \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + O <=> CH2O + C3H4-A # Reaction 2805 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.78e+10, b: 0.809, Ea: 1857.0} - {P: 1.0 atm, A: 7.26e+10, b: 0.819, Ea: 1829.0} - {P: 10.0 atm, A: 2.24e+11, b: 0.679, Ea: 2149.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: THIS REACTION CHANNEL FORMS CH2<=>CHCH AND IT IS ASSUMED THAT THIS RADICAL WILL ISOMERIZE !\Ref: WARNING !\Comment: WARNING - equation: C4H6 + O <=> C2H3 + CH2CHO # Reaction 2806 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.29e+11, b: 0.57, Ea: 1189.0} - {P: 1.0 atm, A: 1.62e+09, b: 1.253, Ea: 539.0} - {P: 10.0 atm, A: 2.46e+11, b: 0.562, Ea: 1220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + O <=> CH2CHCHCHO + H # Reaction 2807 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.62e+12, b: 0.041, Ea: 1345.0} - {P: 1.0 atm, A: 7.09e+12, b: 0.032, Ea: 1352.0} - {P: 10.0 atm, A: 1.2e+13, b: -0.036, Ea: 1493.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + OH <=> C4H64,2-1OH # Reaction 2808 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 2.15e+78, b: -20.7, Ea: 3.2402e+04} - {P: 0.0013 atm, A: 5.98e+59, b: -15.84, Ea: 1.1594e+04} - {P: 0.01 atm, A: 2.56e+77, b: -20.0, Ea: 3.3874e+04} - {P: 0.01 atm, A: 6.81e+59, b: -15.51, Ea: 1.2898e+04} - {P: 0.013 atm, A: 9.98e+75, b: -19.58, Ea: 3.2874e+04} - {P: 0.013 atm, A: 2.6e+59, b: -15.34, Ea: 1.2913e+04} - {P: 0.025 atm, A: 3.44e+73, b: -18.79, Ea: 3.1361e+04} - {P: 0.025 atm, A: 2.47e+58, b: -14.93, Ea: 1.2936e+04} - {P: 0.1 atm, A: 9.7e+67, b: -17.01, Ea: 2.7909e+04} - {P: 0.1 atm, A: 1.26e+56, b: -14.04, Ea: 1.2945e+04} - {P: 0.1315 atm, A: 6.76e+66, b: -16.64, Ea: 2.7162e+04} - {P: 0.1315 atm, A: 3.72e+55, b: -13.85, Ea: 1.2887e+04} - {P: 1.0 atm, A: 1.82e+59, b: -14.17, Ea: 2.3079e+04} - {P: 1.0 atm, A: 1.45e+50, b: -12.04, Ea: 1.1493e+04} - {P: 10.0 atm, A: 7.09e+53, b: -12.23, Ea: 2.2976e+04} - {P: 10.0 atm, A: 5.98e+41, b: -9.35, Ea: 8921.0} - {P: 100.0 atm, A: 1.34e+48, b: -10.23, Ea: 2.3772e+04} - {P: 100.0 atm, A: 2.15e+32, b: -6.31, Ea: 6088.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: !ANALOGY TO C3H6+OH !\Ref: WARNING !\Comment: !TOTLE MULTIPLY 2, BRANCHING RATIO 70 - equation: C4H6 + OH <=> C2H3CHOHCH2 # Reaction 2809 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0013 atm, A: 1.842e+78, b: -20.7, Ea: 3.04e+04} - {P: 0.0013 atm, A: 5.124e+59, b: -15.84, Ea: 9600.0} - {P: 0.01 atm, A: 2.193e+77, b: -20.0, Ea: 3.19e+04} - {P: 0.01 atm, A: 5.838e+59, b: -15.51, Ea: 1.09e+04} - {P: 0.013 atm, A: 8.55e+75, b: -19.58, Ea: 3.09e+04} - {P: 0.013 atm, A: 2.232e+59, b: -15.34, Ea: 1.09e+04} - {P: 0.025 atm, A: 2.946e+73, b: -18.79, Ea: 2.94e+04} - {P: 0.025 atm, A: 2.121e+58, b: -14.93, Ea: 1.09e+04} - {P: 0.1 atm, A: 8.31e+67, b: -17.01, Ea: 2.59e+04} - {P: 0.1 atm, A: 1.08e+56, b: -14.04, Ea: 1.09e+04} - {P: 0.1315 atm, A: 5.796e+66, b: -16.64, Ea: 2.52e+04} - {P: 0.1315 atm, A: 3.186e+55, b: -13.85, Ea: 1.09e+04} - {P: 1.0 atm, A: 1.56e+59, b: -14.17, Ea: 2.11e+04} - {P: 1.0 atm, A: 1.242e+50, b: -12.04, Ea: 9500.0} - {P: 10.0 atm, A: 6.078e+53, b: -12.23, Ea: 2.1e+04} - {P: 10.0 atm, A: 5.124e+41, b: -9.35, Ea: 7820.0} - {P: 100.0 atm, A: 1.1448e+48, b: -10.23, Ea: 2.18e+04} - {P: 100.0 atm, A: 1.839e+32, b: -6.31, Ea: 4990.0} note: '\Author: !ANALOGY TO C3H6+OH !\Ref: WARNING !\Comment: !TOTLE MULTIPLY 2, BRANCHING RATIO 70' - equation: C4H64,2-1OH <=> C4H7O2-1 # Reaction 2810 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 6.32e+11, b: -1.2, Ea: 1.0782e+04} - {P: 1.0 atm, A: 1.99e+08, b: 0.12, Ea: 1.0417e+04} - {P: 10.0 atm, A: 1.87e+08, b: 0.21, Ea: 1.066e+04} - {P: 100.0 atm, A: 8.62e+14, b: -1.77, Ea: 1.25e+04} note: |- =========================================================================================================== \SUBSPECIES: C4H64,2-1OHC2H3CHOHCH2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION_AND_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENTS EA+1 KCAL/MOL !\Ref: WARNING !\Comment: WARNING - equation: C4H7O2-1 <=> CH2O + C3H5-S # Reaction 2811 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 5.09e+23, b: -3.85, Ea: 1.5721e+04} - {P: 1.0 atm, A: 6.73e+34, b: -7.46, Ea: 1.9332e+04} - {P: 10.0 atm, A: 1.48e+30, b: -5.62, Ea: 1.9026e+04} - {P: 100.0 atm, A: 1.03e+23, b: -3.11, Ea: 1.7691e+04} note: '\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOHCH2 <=> C4H71-O # Reaction 2812 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 1.27e-41, b: 14.36, Ea: 5318.0} - {P: 1.0 atm, A: 1.59e-18, b: 7.29, Ea: 1.2705e+04} - {P: 100.0 atm, A: 1.29e+15, b: -1.99, Ea: 2.77e+04} note: '\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING' - equation: C4H64,2-1OH <=> C4H7O1-4 # Reaction 2813 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 1.27e-41, b: 14.36, Ea: 5318.0} - {P: 1.0 atm, A: 1.59e-18, b: 7.29, Ea: 1.2705e+04} - {P: 100.0 atm, A: 1.29e+15, b: -1.99, Ea: 2.77e+04} note: '\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING' - equation: C4H7O1-4 <=> CH2O + C3H5-A # Reaction 2814 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 5.09e+23, b: -3.85, Ea: 1.5721e+04} - {P: 1.0 atm, A: 6.73e+34, b: -7.46, Ea: 1.9332e+04} - {P: 10.0 atm, A: 1.48e+30, b: -5.62, Ea: 1.9026e+04} - {P: 100.0 atm, A: 1.03e+23, b: -3.11, Ea: 1.7691e+04} note: '\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-O <=> CH3 + C2H3CHO # Reaction 2815 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 2.55e+23, b: -3.85, Ea: 1.5721e+04} - {P: 1.0 atm, A: 3.37e+34, b: -7.46, Ea: 1.9332e+04} - {P: 10.0 atm, A: 7.4e+29, b: -5.62, Ea: 1.9026e+04} - {P: 100.0 atm, A: 5.15e+22, b: -3.11, Ea: 1.7691e+04} note: '\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENT !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-O <=> CH3CHO + C2H3 # Reaction 2816 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.13 atm, A: 2.55e+23, b: -3.85, Ea: 1.5721e+04} - {P: 1.0 atm, A: 3.37e+34, b: -7.46, Ea: 1.9332e+04} - {P: 10.0 atm, A: 7.4e+29, b: -5.62, Ea: 1.9026e+04} - {P: 100.0 atm, A: 5.15e+22, b: -3.11, Ea: 1.7691e+04} note: '\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENT !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOHCH2 + O2 <=> C2H3CHOHCH2OO # Reaction 2817 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: C2H3CHOHCH2 + O2 <=> C4H51,3OH2 + HO2 # Reaction 2818 rate-constant: {A: 0.837, b: 3.59, Ea: 1.196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: AC5H11+O2<=>AC5H10+HO2 - equation: C2H3CHOHCH2OO <=> C4H51,3OH2 + HO2 # Reaction 2819 rate-constant: {A: 1.26e+08, b: 1.32, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442. AC5H11O2<=>AC5H10+HO2 !\Comment: WARNING' - equation: C2H3CHOHCH2OO <=> C2H3CHOHCHO + OH # Reaction 2820 rate-constant: {A: 1.49e+09, b: 0.109, Ea: 4.139e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: C2H3CHOHCH2OO + HO2 <=> C4H6OHOOH1-3-4 + O2 # Reaction 2821 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: AC5H11O2+HO2<=>AC5H11O2H+O2' - equation: C2H3CHOHCH2 + C2H3CHOHCH2OO <=> C2H3CHOHCH2O + C2H3CHOHCH2O # Reaction 2822 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: AC5H11+AC5H11O2<=>AC5H11O+AC5H11O' - equation: C2H3CHOHCH2OO + C2H3CHOHCH2OO => C2H3CHOHCH2O + C2H3CHOHCH2O + O2 # Reaction 2823 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: AC5H11O2+AC5H11O2=>AC5H11O+AC5H11O+O2' - equation: C2H3CHOHCH2OO <=> C4H6O1-3OOH4 # Reaction 2824 rate-constant: {A: 9.3e+10, b: -0.036, Ea: 2.089e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALCOHOLICRO2<=>QOOH(O) ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: C2H3COCH2Q + H <=> C4H6O1-3OOH4 # Reaction 2825 rate-constant: {A: 4.61e+07, b: 1.71, Ea: 7090.0} note: '\Author: WARNING !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING' - equation: C4H6O1-3OOH4 => C2H3CHO + CH2O + OH # Reaction 2826 rate-constant: {A: 7.04e+10, b: 0.363, Ea: 9460.0} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: C4H6O1-3OOH4 <=> C2H3 + HO2CH2CHO # Reaction 2827 rate-constant: {A: 1.5e+09, b: 1.1, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOHCH2OO <=> C4H5OH1-4OOH # Reaction 2828 rate-constant: {A: 1860.0, b: 2.27, Ea: 2.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALCOHOLICRO2<=>QOOH(P) ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H5OH1-4OOH => C3H4O + CH2O + OH # Reaction 2829 rate-constant: {A: 4.9e+09, b: 1.1, Ea: 1.291e+04} note: '\Author: !REF !\Ref: WARNING !\Comment: WARNING' - equation: C4H5OH1-4OOH <=> CDY(COCC)OH + OH # Reaction 2830 rate-constant: {A: 2.59e+09, b: 0.69, Ea: 1.6e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C4H5OH1-4OOH + O2 <=> C4H5OH1-4OOH-2OO # Reaction 2831 rate-constant: {A: 4.39e+11, b: 0.325, Ea: -417.3} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALCOHOLICQOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*1 !\Comment: WARNING - equation: C4H5OH1-4OOH-2OO <=> C3H2OHCH2Q + HO2 # Reaction 2832 rate-constant: {A: 2.44e+13, b: -0.253, Ea: 3.259e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: C4H5OH1-4OOH-2OO <=> C3H3OHCHO1-2OOH + OH # Reaction 2833 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALCOHOLICO2QOOH<=>KHP+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING - equation: C3H3OHCHO1-2OOH => CH2CO + OH + H + CHOCHO # Reaction 2834 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H5OH1-4OOH-2OO <=> C4H5OJ1-2,4OOH # Reaction 2835 rate-constant: {A: 9.3e+10, b: -0.036, Ea: 2.289e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALCOHOLICO2QOOH<=>HO2ROOH ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: C4H5OJ1-2,4OOH => CH2CO + 2 OH + CH2O + HCO # Reaction 2836 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H64,2-1OH + HO2 <=> C4H6OHOOH1-4-3 # Reaction 2837 rate-constant: {A: 1.02e+12, b: 0.6, Ea: -2106.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6OHOOH1-4-3 <=> C3H4CH2OH-3O + OH # Reaction 2838 rate-constant: {A: 3.1e+16, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4CH2OH-3O <=> CH2OH + C2H3CHO # Reaction 2839 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 2.390361e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4CH2OH-3O <=> HOCH2CHO + C2H3 # Reaction 2840 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 2.390361e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4CH2OH-3O <=> C2H3COCH2OH + H # Reaction 2841 rate-constant: {A: 3.5e+11, b: 1.0, Ea: 1.855858e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H64,2-1OH + HO2 <=> C3H4CH2OH-1OOH # Reaction 2842 rate-constant: {A: 1.02e+12, b: 0.6, Ea: -2106.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H4CH2OH-1OOH <=> C3H4CH2OH-1O + OH # Reaction 2843 rate-constant: {A: 3.1e+16, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4CH2OH-1O => CH2O + C2H2 + CH2OH # Reaction 2844 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 2.390361e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4CH2OH-1O <=> CHOC3H4OH + H # Reaction 2845 rate-constant: {A: 3.5e+12, b: 1.0, Ea: 1.855858e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHOC3H4OH + OH => H2O + CO + C2H2 + CH2OH # Reaction 2846 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: LLNL !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING' - equation: CHOC3H4OH + HO2 => H2O2 + CO + C2H2 + CH2OH # Reaction 2847 rate-constant: {A: 1.1773e-04, b: 4.92, Ea: 3684.3} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: CHOC3H4OH + CH3 => CH4 + CO + C2H2 + CH2OH # Reaction 2848 rate-constant: {A: 1.24879, b: 3.63, Ea: 4328.9} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: C4H61-3OOH4 <=> C4H6 + HO2 # Reaction 2849 rate-constant: {A: 1.92e+12, b: 0.079, Ea: 2.07e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONHO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C4H6 + HO2 <=> C4H61OOH3-4 # Reaction 2850 rate-constant: {A: 41.8, b: 3.21, Ea: 9200.0} note: '\Author: WARNING !\Ref: VILLANO ET AL. JPCA, 2013, 117, 6458-6473. !COMMENT !\Comment: WARNING' - equation: C4H71-3O2 <=> C4H6 + HO2 # Reaction 2851 rate-constant: {A: 4.11e+08, b: 0.986, Ea: 2.64e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C4H61OOH3-4 <=> C2H3CHOCH2 + OH # Reaction 2852 rate-constant: {A: 1.44e+16, b: -1.178, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C4H71-3O2 <=> C4H61OOH3-4 # Reaction 2853 rate-constant: {A: 5.17e-05, b: 4.565, Ea: 2.54e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C4H61OOH3-4 + O2 <=> C4H61-OOH3-OO4 # Reaction 2854 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2 ___________________________________________________________________________________________________________ \Author: !REF !\Ref: WARNING !\Comment: WARNING - equation: C4H61-OOH3-OO4 <=> C2H3COCH2Q + OH # Reaction 2855 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: SHARMA ET AL. JPCA, 2010, 114, 5689-5701. !COMMENT !\Comment: WARNING' - equation: C2H3COCH2Q => CH2O + C2H3CO + OH # Reaction 2856 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H61-OOH3-OO4 <=> C4H61-2OOH34 # Reaction 2857 rate-constant: {A: 1.64e+07, b: 1.3, Ea: 2.53e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: 15P EA+3.8 KCAL/MOL' - equation: C4H61-2OOH34 + O2 <=> C4H61-OOH34-OO2 # Reaction 2858 rate-constant: {A: 4.39e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !COMMENT !\Comment: WARNING' - equation: C4H61-OOH34-OO2 <=> C4H412-OOH34 + HO2 # Reaction 2859 rate-constant: {A: 2.44e+13, b: -0.253, Ea: 3.259e+04} note: '\Author: WARNING !\Ref: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\Comment: WARNING' - equation: C4H61-OOH34-OO2 <=> C3H3CHO-OOH23 + OH # Reaction 2860 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C4H412-OOH34 => 2 OH + CH2O + CH2CCO # Reaction 2861 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C3H3CHO-OOH23 => 2 OH + CH2CO + CHOCHO # Reaction 2862 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H61-2OOH34 + O2 <=> C4H4O-OOH24 + OH # Reaction 2863 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: SHARMA ET AL. JPCA, 2010, 114, 5689-5701. !COMMENT !\Comment: WARNING' - equation: C4H4O-OOH24 => CH2CO + CH2O + CO + 2 OH # Reaction 2864 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H61-3OOH4 + O2 <=> C4H61OOH4-3O2 # Reaction 2865 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C4H61OOH4-3O2 <=> C4H61KET43 + OH # Reaction 2866 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C4H61KET43 => C4H61KET43O + OH # Reaction 2867 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H61KET43O => C2H3 + CHOCHO # Reaction 2868 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H61-3OOH4 <=> C2H3CHOCH2 + OH # Reaction 2869 rate-constant: {A: 1.71e+16, b: -1.218, Ea: 2.79e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C4H5-I + O2 <=> C4H512-OO4 # Reaction 2870 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.6e+78, b: -23.04, Ea: 1.782e+04} - {P: 0.01 atm, A: 3.16e+85, b: -24.67, Ea: 2.28e+04} - {P: 0.1 atm, A: 9.5e+87, b: -24.85, Ea: 2.654e+04} - {P: 1.0 atm, A: 4.64e+83, b: -23.09, Ea: 2.715e+04} - {P: 10.0 atm, A: 5.63e+74, b: -20.04, Ea: 2.541e+04} - {P: 100.0 atm, A: 5.43e+63, b: -16.44, Ea: 2.252e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C4H5-I+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING - equation: C4H5-I + O2 <=> C4H513-OO2 # Reaction 2871 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.64e+75, b: -21.39, Ea: 1.889e+04} - {P: 0.01 atm, A: 3.15e+75, b: -20.79, Ea: 2.177e+04} - {P: 0.1 atm, A: 1.28e+68, b: -18.05, Ea: 2.236e+04} - {P: 1.0 atm, A: 1.57e+54, b: -13.46, Ea: 2.034e+04} - {P: 10.0 atm, A: 4.33e+35, b: -7.6, Ea: 1.617e+04} - {P: 100.0 atm, A: 4.82e+26, b: -4.75, Ea: 1.535e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H5-I + O2 <=> CYCCCOO-3J # Reaction 2872 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.25e+88, b: -25.95, Ea: 2.09e+04} - {P: 0.01 atm, A: 1.44e+92, b: -26.39, Ea: 2.349e+04} - {P: 0.1 atm, A: 3.51e+89, b: -25.11, Ea: 2.432e+04} - {P: 1.0 atm, A: 4.39e+81, b: -22.32, Ea: 2.305e+04} - {P: 10.0 atm, A: 1.76e+71, b: -18.85, Ea: 2.061e+04} - {P: 100.0 atm, A: 3.23e+66, b: -17.14, Ea: 2.012e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H5-I + O2 => C2H3 + CH2CO + O # Reaction 2873 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.71e+04, b: 1.8, Ea: 516.0} - {P: 0.01 atm, A: 4.38e+07, b: 1.0, Ea: 6860.0} - {P: 0.1 atm, A: 1.77e+11, b: -0.01, Ea: 9530.0} - {P: 1.0 atm, A: 1.02e+12, b: -0.16, Ea: 1.153e+04} - {P: 10.0 atm, A: 6.11e+07, b: 1.16, Ea: 1.172e+04} - {P: 100.0 atm, A: 0.104, b: 3.8, Ea: 1.007e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C4H5-I+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING - equation: C4H5-I + O2 <=> C2H3CO + CH2O # Reaction 2874 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.5e+15, b: -1.08, Ea: 3770.0} - {P: 0.01 atm, A: 3.88e+18, b: -2.05, Ea: 6060.0} - {P: 0.1 atm, A: 6.85e+20, b: -2.64, Ea: 8490.0} - {P: 1.0 atm, A: 4.52e+19, b: -2.2, Ea: 9990.0} - {P: 10.0 atm, A: 8.21e+15, b: -1.0, Ea: 1.111e+04} - {P: 100.0 atm, A: 2.19e+09, b: 1.08, Ea: 1.242e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H5-I + O2 <=> CH2CHO + CH2CO # Reaction 2875 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.09e+07, b: 0.91, Ea: 4480.0} - {P: 0.01 atm, A: 7.45e+10, b: -0.05, Ea: 6560.0} - {P: 0.1 atm, A: 3.23e+14, b: -1.06, Ea: 9380.0} - {P: 1.0 atm, A: 7.4e+15, b: -1.37, Ea: 1.191e+04} - {P: 10.0 atm, A: 1.8e+14, b: -0.79, Ea: 1.4e+04} - {P: 100.0 atm, A: 1.53e+06, b: 1.71, Ea: 1.419e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H5-I + O2 <=> C4H4 + HO2 # Reaction 2876 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.53e+04, b: 2.17, Ea: 6800.0} - {P: 0.01 atm, A: 1.82e+06, b: 1.58, Ea: 8030.0} - {P: 0.1 atm, A: 7.56e+09, b: 0.56, Ea: 1.055e+04} - {P: 1.0 atm, A: 2.14e+11, b: 0.21, Ea: 1.276e+04} - {P: 10.0 atm, A: 6.79e+07, b: 1.31, Ea: 1.322e+04} - {P: 100.0 atm, A: 79.6, b: 3.1, Ea: 1.269e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H512-OO4 <=> C4H513-OO2 # Reaction 2877 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.01e+71, b: -17.4, Ea: 9.364e+04} - {P: 0.01 atm, A: 1.02e+72, b: -17.4, Ea: 9.365e+04} - {P: 0.1 atm, A: 1.1e+73, b: -17.41, Ea: 9.367e+04} - {P: 1.0 atm, A: 1.92e+74, b: -17.47, Ea: 9.389e+04} - {P: 10.0 atm, A: 4.82e+75, b: -17.57, Ea: 9.469e+04} - {P: 100.0 atm, A: 5.08e+73, b: -16.7, Ea: 9.478e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING - equation: C4H512-OO4 <=> CYCCCOO-3J # Reaction 2878 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.88e+70, b: -17.29, Ea: 9.364e+04} - {P: 0.01 atm, A: 9.95e+71, b: -17.29, Ea: 9.365e+04} - {P: 0.1 atm, A: 1.07e+73, b: -17.3, Ea: 9.367e+04} - {P: 1.0 atm, A: 1.88e+74, b: -17.36, Ea: 9.389e+04} - {P: 10.0 atm, A: 4.72e+75, b: -17.46, Ea: 9.469e+04} - {P: 100.0 atm, A: 4.95e+73, b: -16.59, Ea: 9.478e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H513-OO2 <=> CYCCCOO-3J # Reaction 2879 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.86e+71, b: -17.17, Ea: 8.975e+04} - {P: 0.01 atm, A: 2.41e+72, b: -17.2, Ea: 8.985e+04} - {P: 0.1 atm, A: 7.42e+73, b: -17.33, Ea: 9.042e+04} - {P: 1.0 atm, A: 4.07e+73, b: -16.94, Ea: 9.103e+04} - {P: 10.0 atm, A: 1.74e+69, b: -15.42, Ea: 9.017e+04} - {P: 100.0 atm, A: 5.04e+63, b: -13.63, Ea: 8.86e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: CYCCCOO-3J <=> CH2CYCOO-CH2 # Reaction 2880 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.18e+72, b: -17.71, Ea: 8.474e+04} - {P: 0.01 atm, A: 3.2e+73, b: -17.71, Ea: 8.474e+04} - {P: 0.1 atm, A: 3.41e+74, b: -17.72, Ea: 8.476e+04} - {P: 1.0 atm, A: 5.54e+75, b: -17.78, Ea: 8.496e+04} - {P: 10.0 atm, A: 1.04e+77, b: -17.85, Ea: 8.571e+04} - {P: 100.0 atm, A: 1.33e+75, b: -17.0, Ea: 8.579e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: CYCCCOO-3J <=> CYCOOC-CH2 # Reaction 2881 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.75e+71, b: -17.76, Ea: 8.471e+04} - {P: 0.01 atm, A: 1.76e+72, b: -17.76, Ea: 8.471e+04} - {P: 0.1 atm, A: 1.87e+73, b: -17.77, Ea: 8.474e+04} - {P: 1.0 atm, A: 3.06e+74, b: -17.83, Ea: 8.494e+04} - {P: 10.0 atm, A: 5.92e+75, b: -17.9, Ea: 8.569e+04} - {P: 100.0 atm, A: 6.32e+73, b: -17.03, Ea: 8.577e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: CH2CYCOO-CH2 <=> C2H3COOCH2 # Reaction 2882 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.46e+74, b: -18.13, Ea: 8.978e+04} - {P: 0.01 atm, A: 1.46e+75, b: -18.13, Ea: 8.978e+04} - {P: 0.1 atm, A: 1.46e+76, b: -18.13, Ea: 8.978e+04} - {P: 1.0 atm, A: 1.53e+77, b: -18.13, Ea: 8.98e+04} - {P: 10.0 atm, A: 2.18e+78, b: -18.17, Ea: 8.996e+04} - {P: 100.0 atm, A: 2.61e+79, b: -18.18, Ea: 9.059e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: CYCCCOO-3J => C2H3 + CH2CO + O # Reaction 2883 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 9.32e+69, b: -17.55, Ea: 8.468e+04} - {P: 0.01 atm, A: 9.38e+70, b: -17.55, Ea: 8.468e+04} - {P: 0.1 atm, A: 9.99e+71, b: -17.56, Ea: 8.47e+04} - {P: 1.0 atm, A: 1.64e+73, b: -17.62, Ea: 8.49e+04} - {P: 10.0 atm, A: 3.33e+74, b: -17.69, Ea: 8.566e+04} - {P: 100.0 atm, A: 2.68e+72, b: -16.77, Ea: 8.573e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING - equation: CYCCCOO-3J <=> C4H4 + HO2 # Reaction 2884 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.31e+69, b: -17.27, Ea: 8.466e+04} - {P: 0.01 atm, A: 2.33e+70, b: -17.27, Ea: 8.466e+04} - {P: 0.1 atm, A: 2.48e+71, b: -17.28, Ea: 8.469e+04} - {P: 1.0 atm, A: 4.09e+72, b: -17.34, Ea: 8.489e+04} - {P: 10.0 atm, A: 8.42e+73, b: -17.41, Ea: 8.565e+04} - {P: 100.0 atm, A: 6.16e+71, b: -16.48, Ea: 8.571e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: CYCOOC-CH2 <=> CH2CHO + CH2CO # Reaction 2885 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.07e+74, b: -17.83, Ea: 9.899e+04} - {P: 0.01 atm, A: 1.07e+75, b: -17.83, Ea: 9.899e+04} - {P: 0.1 atm, A: 1.08e+76, b: -17.83, Ea: 9.899e+04} - {P: 1.0 atm, A: 1.13e+77, b: -17.84, Ea: 9.901e+04} - {P: 10.0 atm, A: 1.66e+78, b: -17.88, Ea: 9.917e+04} - {P: 100.0 atm, A: 3.5e+79, b: -17.97, Ea: 9.983e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C2H3COOCH2 <=> C2H3CO + CH2O # Reaction 2886 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.71e+43, b: -10.4, Ea: 3.315e+04} - {P: 0.01 atm, A: 1.47e+43, b: -9.9, Ea: 3.413e+04} - {P: 0.1 atm, A: 1.42e+40, b: -8.71, Ea: 3.414e+04} - {P: 1.0 atm, A: 3.42e+33, b: -6.46, Ea: 3.273e+04} - {P: 10.0 atm, A: 4.3e+26, b: -4.19, Ea: 3.096e+04} - {P: 100.0 atm, A: 6.21e+19, b: -1.99, Ea: 2.899e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C4H5-I + HO2 <=> C3H3CH2OOH # Reaction 2887 rate-constant: {A: 1.02e+12, b: 0.6, Ea: -2106.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C4H5-I+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H3CH2OOH <=> C3H3CH2O + OH # Reaction 2888 rate-constant: {A: 3.1e+16, b: -1.5, Ea: 4.287946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3CH2O <=> C3H3 + CH2O # Reaction 2889 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 2.390361e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3CH2O <=> C3H3CHO + H # Reaction 2890 rate-constant: {A: 3.5e+12, b: 1.0, Ea: 1.855858e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3CHO + OH => C3H3 + CO + H2O # Reaction 2891 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: SP !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING' - equation: C3H3CHO + HO2 => C3H3 + CO + H2O2 # Reaction 2892 rate-constant: {A: 1.1773e-04, b: 4.92, Ea: 3684.3} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: C3H3CHO + CH3 => C3H3 + CO + CH4 # Reaction 2893 rate-constant: {A: 1.24879, b: 3.63, Ea: 4328.9} note: '\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING' - equation: C4H5-N + O2 <=> NC4H5O2 # Reaction 2894 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C4H5-N+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING - equation: C4H5-N + O2 <=> CH2CHCHCHO + O # Reaction 2895 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.16e+20, b: -2.67, Ea: 6742.0} - {P: 0.01 atm, A: 1.24e+10, b: 0.62, Ea: -277.6} - {P: 0.1 atm, A: 7.02e+20, b: -2.67, Ea: 6713.0} - {P: 0.1 atm, A: 1.29e+10, b: 0.62, Ea: -247.7} - {P: 0.316 atm, A: 8.97e+20, b: -2.7, Ea: 6724.0} - {P: 0.316 atm, A: 1.51e+10, b: 0.6, Ea: -162.5} - {P: 1.0 atm, A: 6.45e+20, b: -2.65, Ea: 6489.0} - {P: 1.0 atm, A: 1.84e+10, b: 0.58, Ea: 38.4} - {P: 3.16 atm, A: 4.09e+20, b: -2.53, Ea: 6406.0} - {P: 3.16 atm, A: 8.86e+09, b: 0.67, Ea: 248.0} - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8697.0} - {P: 10.0 atm, A: 6.67e+09, b: 0.72, Ea: 778.1} - {P: 31.6 atm, A: 2.85e+25, b: -3.77, Ea: 1.153e+04} - {P: 31.6 atm, A: 1.43e+09, b: 0.92, Ea: 1219.0} - {P: 100.0 atm, A: 9.28e+25, b: -3.8, Ea: 1.391e+04} - {P: 100.0 atm, A: 7.14e+07, b: 1.28, Ea: 1401.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING' - equation: C4H5-N + O2 <=> C2H3CHO + HCO # Reaction 2896 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.39e+36, b: -7.6, Ea: 1.264e+04} - {P: 0.01 atm, A: 2.52e+15, b: -1.28, Ea: 515.3} - {P: 0.1 atm, A: 1.35e+36, b: -7.6, Ea: 1.261e+04} - {P: 0.1 atm, A: 2.55e+15, b: -1.28, Ea: 513.0} - {P: 0.316 atm, A: 1.09e+36, b: -7.57, Ea: 1.249e+04} - {P: 0.316 atm, A: 2.67e+15, b: -1.29, Ea: 520.6} - {P: 1.0 atm, A: 1.52e+35, b: -7.32, Ea: 1.182e+04} - {P: 1.0 atm, A: 3.38e+15, b: -1.31, Ea: 645.7} - {P: 3.16 atm, A: 7.95e+35, b: -7.47, Ea: 1.246e+04} - {P: 3.16 atm, A: 5.25e+15, b: -1.36, Ea: 1066.0} - {P: 10.0 atm, A: 2.88e+35, b: -7.2, Ea: 1.343e+04} - {P: 10.0 atm, A: 1.42e+15, b: -1.18, Ea: 1429.0} - {P: 31.6 atm, A: 1.77e+20, b: -2.57, Ea: 5578.0} - {P: 31.6 atm, A: 5.7e+68, b: -19.23, Ea: 1.476e+04} - {P: 100.0 atm, A: 1.52e+33, b: -6.28, Ea: 1.6e+04} - {P: 100.0 atm, A: 2.34e+10, b: 0.19, Ea: 830.6} note: '\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING' - equation: C4H5-N + O2 => C2H3CHO + H + CO # Reaction 2897 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.24e+36, b: -7.6, Ea: 1.264e+04} - {P: 0.01 atm, A: 5.9e+15, b: -1.28, Ea: 515.3} - {P: 0.1 atm, A: 3.15e+36, b: -7.6, Ea: 1.261e+04} - {P: 0.1 atm, A: 5.95e+15, b: -1.28, Ea: 513.0} - {P: 0.316 atm, A: 2.53e+36, b: -7.57, Ea: 1.249e+04} - {P: 0.316 atm, A: 6.25e+15, b: -1.29, Ea: 520.6} - {P: 1.0 atm, A: 3.54e+35, b: -7.32, Ea: 1.182e+04} - {P: 1.0 atm, A: 7.9e+15, b: -1.31, Ea: 645.7} - {P: 3.16 atm, A: 1.86e+36, b: -7.47, Ea: 1.246e+04} - {P: 3.16 atm, A: 1.22e+16, b: -1.36, Ea: 1066.0} - {P: 10.0 atm, A: 6.7e+35, b: -7.2, Ea: 1.343e+04} - {P: 10.0 atm, A: 3.32e+15, b: -1.18, Ea: 1429.0} - {P: 31.6 atm, A: 4.13e+20, b: -2.57, Ea: 5578.0} - {P: 31.6 atm, A: 1.33e+69, b: -19.23, Ea: 1.476e+04} - {P: 100.0 atm, A: 3.54e+33, b: -6.28, Ea: 1.6e+04} - {P: 100.0 atm, A: 5.45e+10, b: 0.19, Ea: 830.6} note: '\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING' - equation: NC4H5O2 <=> CH2CHCHCHO + O # Reaction 2898 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING - equation: NC4H5O2 <=> C2H3CHO + HCO # Reaction 2899 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.3e+173, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 1.14e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 4.52e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 1.04e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 9.1e+42, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 7.25e+19, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 4.32e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 5.3e+129, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 3.65e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 1.18e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 5.15e+31, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 1.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 9.25e+33, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 5.35e+184, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 2.85e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 234.0, b: 1.81, Ea: 1.81e+04} note: '\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING' - equation: NC4H5O2 <=> C2H3 + CHOCHO # Reaction 2900 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.3e+173, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 1.14e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 4.52e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 1.04e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 9.1e+42, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 7.25e+19, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 4.32e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 5.3e+129, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 3.65e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 1.18e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 5.15e+31, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 1.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 9.25e+33, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 5.35e+184, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 2.85e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 234.0, b: 1.81, Ea: 1.81e+04} note: '\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING' - equation: NC4H5O2 => C2H3CHO + H + CO # Reaction 2901 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.94e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.65e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 1.06e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.43e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 2.13e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.69e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 1.01e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.23e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 8.5e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.75e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.2e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.55e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 2.16e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.25e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 6.65e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 545.0, b: 1.81, Ea: 1.81e+04} note: '\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING' - equation: C4H5-N + C2H2 <=> C6H6 + H # Reaction 2902 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.37e+16, b: -1.0, Ea: 8896.0} - {P: 0.025 atm, A: 2.94e+16, b: -1.09, Ea: 9259.0} - {P: 0.1 atm, A: 1.37e+16, b: -1.0, Ea: 8898.0} - {P: 1.0 atm, A: 1.39e+16, b: -1.0, Ea: 8900.0} - {P: 10.0 atm, A: 1.69e+16, b: -1.03, Ea: 8967.0} - {P: 100.0 atm, A: 1.65e+16, b: -1.01, Ea: 9480.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH_WITH_C2H2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: !REF - equation: C4H5-N + C2H2 <=> FULVENE + H # Reaction 2903 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.52e+15, b: -0.76, Ea: 8767.0} - {P: 0.025 atm, A: 1.51e-68, b: -0.76, Ea: 8767.0} - {P: 0.1 atm, A: 1.52e+15, b: -0.76, Ea: 8769.0} - {P: 1.0 atm, A: 4.62e+15, b: -0.89, Ea: 9142.0} - {P: 10.0 atm, A: 1.74e+19, b: -1.86, Ea: 1.2383e+04} - {P: 100.0 atm, A: 1.23e+20, b: -2.0, Ea: 1.6152e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: !REF' - equation: C4H5-N + C2H2 <=> CH2CHCHCHCCH + H # Reaction 2904 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.12e+09, b: 1.39, Ea: 1.7333e+04} - {P: 0.025 atm, A: 1.14e+09, b: 1.39, Ea: 1.7341e+04} - {P: 0.1 atm, A: 1.46e+09, b: 1.36, Ea: 1.744e+04} - {P: 1.0 atm, A: 1.13e+09, b: 1.39, Ea: 1.7333e+04} - {P: 10.0 atm, A: 5.1e+09, b: 1.21, Ea: 1.8012e+04} - {P: 100.0 atm, A: 2.97e+10, b: 1.03, Ea: 1.9441e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: !REF' - equation: CH2CHCHCHCCH + OH => 2 C2H2 + C2H + H2O # Reaction 2905 duplicate: true rate-constant: {A: 7.65e+05, b: 2.07, Ea: 1905.53} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY' - equation: CH2CHCHCHCCH + OH => 2 C2H2 + C2H + H2O # Reaction 2906 duplicate: true rate-constant: {A: 1.75e+06, b: 2.04, Ea: 4291.92} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY' - equation: C4H5-I + C2H2 <=> C6H6 + H # Reaction 2907 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.47e+23, b: -3.28, Ea: 2.4907045e+04} - {P: 0.025 atm, A: 1.47e+23, b: -3.28, Ea: 2.4907045e+04} - {P: 0.1 atm, A: 1.47e+23, b: -3.28, Ea: 2.4907045e+04} - {P: 1.0 atm, A: 1.67e+23, b: -3.3, Ea: 2.4958707e+04} - {P: 10.0 atm, A: 8.25e+24, b: -3.76, Ea: 2.6562216e+04} - {P: 100.0 atm, A: 5.37e+32, b: -5.84, Ea: 3.5022862e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: !REF - equation: C4H5-I + C2H2 <=> FULVENE + H # Reaction 2908 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.5e+24, b: -3.44, Ea: 2.0319062e+04} - {P: 0.025 atm, A: 1.01e+34, b: -5.94, Ea: 2.8785669e+04} - {P: 0.1 atm, A: 6.5e+24, b: -3.44, Ea: 2.0319062e+04} - {P: 1.0 atm, A: 6.8e+24, b: -3.45, Ea: 2.0336945e+04} - {P: 10.0 atm, A: 9.7e+25, b: -3.76, Ea: 2.1326471e+04} - {P: 100.0 atm, A: 5.22e+41, b: -7.94, Ea: 3.9596936e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: !REF' - equation: C4H5-I + C2H2 <=> C4H5-2C2H + H # Reaction 2909 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.59e+18, b: -1.43, Ea: 3.034149e+04} - {P: 0.025 atm, A: 5.7e+18, b: -1.43, Ea: 3.0351425e+04} - {P: 0.1 atm, A: 7.29e+18, b: -1.46, Ea: 3.0464684e+04} - {P: 1.0 atm, A: 5.59e+18, b: -1.43, Ea: 3.034149e+04} - {P: 10.0 atm, A: 5.62e+19, b: -1.69, Ea: 3.143434e+04} - {P: 100.0 atm, A: 4.7e+23, b: -2.73, Ea: 3.6141543e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: !REF' - equation: C4H5-2C2H + OH => C2H2 + C4H2 + H + H2O # Reaction 2910 duplicate: true rate-constant: {A: 7.65e+05, b: 2.07, Ea: 1905.53} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY' - equation: C4H5-2C2H + OH => C2H2 + C4H2 + H + H2O # Reaction 2911 duplicate: true rate-constant: {A: 1.75e+06, b: 2.04, Ea: 4291.92} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY' - equation: C4H5-2C2H + OH => C2H3 + C4H2 + H2O # Reaction 2912 duplicate: true rate-constant: {A: 7.65e+05, b: 2.07, Ea: 1905.53} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY' - equation: C4H5-2C2H + OH => C2H3 + C4H2 + H2O # Reaction 2913 duplicate: true rate-constant: {A: 1.75e+06, b: 2.04, Ea: 4291.92} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY' - equation: C4H6O25 <=> C4H4O + H2 # Reaction 2914 rate-constant: {A: 5.3e+12, b: 0.0, Ea: 4.85e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C4H64,2-1OHC2H3CHOHCH2 =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H3CHOCH2C4H6O25\C4H6O23\C4H4O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C2H3CHOCH2 <=> C4H6O23 # Reaction 2915 rate-constant: {A: 2.0e+14, b: 0.0, Ea: 5.06e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H6O23 <=> SC3H5CHO # Reaction 2916 rate-constant: {A: 1.95e+13, b: 0.0, Ea: 4.94e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H6O23 <=> C2H4 + CH2CO # Reaction 2917 rate-constant: {A: 5.75e+15, b: 0.0, Ea: 6.93e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H6O23 <=> C2H2 + C2H4O1-2 # Reaction 2918 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.58e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H4O <=> CO + C3H4-P # Reaction 2919 rate-constant: {A: 1.78e+15, b: 0.0, Ea: 7.75e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H4O <=> C2H2 + CH2CO # Reaction 2920 rate-constant: {A: 5.01e+14, b: 0.0, Ea: 7.75e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C2H3CHOCH2 + H => C2H3 + CH2CO + H2 # Reaction 2921 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H3CHOCH2 + O => C2H3 + CH2CO + OH # Reaction 2922 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOCH2 + OH => C2H3 + CH2CO + H2O # Reaction 2923 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOCH2 + HO2 => C2H3 + CH2CO + H2O2 # Reaction 2924 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOCH2 + CH3 => C2H3 + CH2CO + CH4 # Reaction 2925 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHOCH2 + CH3O2 => C2H3 + CH2CO + CH3O2H # Reaction 2926 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6O25 + H <=> CH2CHCHCHO + H2 # Reaction 2927 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H6O25 + O <=> CH2CHCHCHO + OH # Reaction 2928 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6O25 + OH <=> CH2CHCHCHO + H2O # Reaction 2929 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6O25 + HO2 <=> CH2CHCHCHO + H2O2 # Reaction 2930 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6O25 + CH3 <=> CH2CHCHCHO + CH4 # Reaction 2931 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6O25 + CH3O2 <=> CH2CHCHCHO + CH3O2H # Reaction 2932 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H612 <=> C4H6 # Reaction 2933 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 3.24e+78, b: -18.9, Ea: 1.03e+05} - {P: 0.0789 atm, A: 1.74e+77, b: -18.46, Ea: 1.04e+05} - {P: 0.158 atm, A: 7.08e+74, b: -17.71, Ea: 1.03e+05} - {P: 0.316 atm, A: 1.86e+72, b: -16.91, Ea: 1.02e+05} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H3CHOCH2C4H6O25\C4H6O23\C4H4O =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H6 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H612 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KUKKADAPU1@LLNL.GOV, LOCKHART J.PHYS.CHEM.A 20(2017) 3827-3850 ! !\Ref: WARNING !\Comment: WARNING - equation: C3H3 + CH3 <=> C4H612 # Reaction 2934 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.03947 atm, A: 4.68e+49, b: -11.33, Ea: 1.289e+04} - {P: 0.07895 atm, A: 8.04e+47, b: -10.73, Ea: 1.253e+04} - {P: 0.1579 atm, A: 6.96e+45, b: -10.04, Ea: 1.202e+04} - {P: 0.3158 atm, A: 3.34e+43, b: -9.29, Ea: 1.136e+04} - {P: 1.0 atm, A: 1.79e+39, b: -7.93, Ea: 1.002e+04} - {P: 3.162 atm, A: 4.88e+34, b: -6.49, Ea: 8458.0} - {P: 10.0 atm, A: 1.22e+30, b: -5.07, Ea: 6791.0} - {P: 31.62 atm, A: 5.16e+25, b: -3.72, Ea: 5139.0} - {P: 100.0 atm, A: 6.52e+21, b: -2.53, Ea: 3620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H612 + H <=> C4H5-I + H2 # Reaction 2935 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H612 + CH3 <=> C4H5-I + CH4 # Reaction 2936 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H612 + O <=> C4H5-I + OH # Reaction 2937 rate-constant: {A: 1.8e+11, b: 0.7, Ea: 5880.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H612 + OH <=> C4H5-I + H2O # Reaction 2938 rate-constant: {A: 3.1e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H612 + H <=> C3H4-A + CH3 # Reaction 2939 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H612 + H <=> C3H4-P + CH3 # Reaction 2940 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H612 + O <=> CH2CO + C2H4 # Reaction 2941 rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H6-2 <=> C4H612 # Reaction 2942 rate-constant: {A: 6.9e+13, b: 0.0, Ea: 6.4569552e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H612 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H6-2 \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ /YL WORK ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING - equation: C4H6-2 <=> H + C4H5-2 # Reaction 2943 rate-constant: {A: 3.8e+15, b: 0.0, Ea: 8.9158677e+04} note: '\Author: WARNING !\Ref: PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING' - equation: C4H6-2 + H <=> C4H5-2 + H2 # Reaction 2944 rate-constant: {A: 3.4e+05, b: 2.5, Ea: 2490.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H6-2 + CH3 <=> C4H5-2 + CH4 # Reaction 2945 rate-constant: {A: 1.4e+14, b: 0.0, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H6-2 + H <=> C4H612 + H # Reaction 2946 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H6-2 + H <=> CH3 + C3H4-P # Reaction 2947 rate-constant: {A: 2.6e+05, b: 2.5, Ea: 1000.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-I + H <=> C4H4 # Reaction 2948 rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.212e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H6-2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H4 \MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C2H + C2H3 <=> C4H4 # Reaction 2949 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: SN REF !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 <=> C2H2 + C2H2 # Reaction 2950 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.13e+62, b: -14.55, Ea: 1.118e+05} - {P: 0.000987 atm, A: 7.41e+88, b: -23.73, Ea: 1.137e+05} - {P: 0.00987 atm, A: 4.22e+68, b: -16.04, Ea: 1.216e+05} - {P: 0.00987 atm, A: 3.04e+43, b: -9.31, Ea: 9.877e+04} - {P: 0.0987 atm, A: 6.18e+48, b: -10.91, Ea: 1.011e+05} - {P: 0.0987 atm, A: 3.97e+59, b: -13.18, Ea: 1.183e+05} - {P: 0.987 atm, A: 1.33e+51, b: -10.54, Ea: 1.158e+05} - {P: 0.987 atm, A: 2.35e+41, b: -8.59, Ea: 9.848e+04} - {P: 9.87 atm, A: 1.51e+31, b: -5.44, Ea: 9.45e+04} - {P: 9.87 atm, A: 2.44e+40, b: -7.36, Ea: 1.11e+05} - {P: 98.7 atm, A: 3.27e+36, b: -6.15, Ea: 1.122e+05} - {P: 98.7 atm, A: 1.82e+17, b: -1.13, Ea: 8.913e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + H <=> C4H3-N + H2 # Reaction 2951 rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.224e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H4 + OH <=> C4H3-N + H2O # Reaction 2952 rate-constant: {A: 3.1e+07, b: 2.0, Ea: 3430.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H4 + CH3 <=> C4H3-N + CH4 # Reaction 2953 duplicate: true rate-constant: {A: 488.0, b: 2.947, Ea: 1.5148e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + CH3 <=> C4H3-N + CH4 # Reaction 2954 duplicate: true rate-constant: {A: 8.13e-05, b: 4.417, Ea: 8836.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + CH3 => C5H6-L + H # Reaction 2955 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.44e+58, b: -15.433, Ea: 1.452e+04} - {P: 0.01 atm, A: 8.47e+59, b: -15.473, Ea: 1.7484e+04} - {P: 0.1 atm, A: 7.75e+60, b: -15.331, Ea: 2.0712e+04} - {P: 1.0 atm, A: 1.63e+57, b: -13.848, Ea: 2.1765e+04} - {P: 10.0 atm, A: 8.13e+47, b: -10.774, Ea: 1.9688e+04} - {P: 100.0 atm, A: 1.24e+34, b: -6.473, Ea: 1.4628e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + H <=> C4H3-I + H2 # Reaction 2956 duplicate: true rate-constant: {A: 1220.0, b: 3.1, Ea: 5344.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + H <=> C4H3-I + H2 # Reaction 2957 duplicate: true rate-constant: {A: 5.43e+13, b: 0.0, Ea: 1.3676e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H4 + OH <=> C4H3-I + H2O # Reaction 2958 rate-constant: {A: 1.55e+07, b: 2.0, Ea: 430.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H4 + CH3 <=> C4H3-I + CH4 # Reaction 2959 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.98e+04} note: '\Author: ! C4H4 + H # Reaction 2960 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H4 + O <=> C3H3 + HCO # Reaction 2961 rate-constant: {A: 6.0e+08, b: 1.45, Ea: -860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H4 + OH <=> CH2O + C3H3 # Reaction 2962 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H2 + C2H (+M) <=> C4H3-N (+M) # Reaction 2963 type: falloff low-P-rate-constant: {A: 1.24e+31, b: -4.718, Ea: 1871.0} high-P-rate-constant: {A: 8.3e+10, b: 0.899, Ea: -363.0} Troe: {A: 1.0, T3: 100.0, T1: 5613.0, T2: 1.339e+04} efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H4: 2.5, C2H2: 2.5, C2H6: 3.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H2 + C2H (+M) <=> C4H3-I (+M) # Reaction 2964 type: falloff low-P-rate-constant: {A: 1.24e+31, b: -4.718, Ea: 1871.0} high-P-rate-constant: {A: 8.3e+10, b: 0.899, Ea: -363.0} Troe: {A: 1.0, T3: 100.0, T1: 5613.0, T2: 1.339e+04} efficiencies: {CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H2: 2.5, C2H4: 2.5, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H2 + H <=> C4H3-N # Reaction 2965 rate-constant: {A: 1.1e+42, b: -8.72, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C4H2 + H <=> C4H3-I # Reaction 2966 rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-N <=> C4H3-I # Reaction 2967 rate-constant: {A: 4.1e+43, b: -9.49, Ea: 5.3e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-N + H <=> C4H3-I + H # Reaction 2968 rate-constant: {A: 2.5e+20, b: -1.67, Ea: 1.08e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: C4H3-N + H <=> C2H2 + H2CC # Reaction 2969 rate-constant: {A: 6.3e+25, b: -3.34, Ea: 1.0014e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-N + H <=> C4H4 # Reaction 2970 rate-constant: {A: 2.0e+47, b: -10.26, Ea: 1.307e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-N + H <=> C4H2 + H2 # Reaction 2971 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-N + OH <=> C4H2 + H2O # Reaction 2972 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-N + C2H3 <=> C3H3 + C3H3 # Reaction 2973 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + CH <=> C4H3-I + H # Reaction 2974 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-I + H <=> C2H2 + H2CC # Reaction 2975 rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.078e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-I + H <=> C4H2 + H2 # Reaction 2976 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-I + OH <=> C4H2 + H2O # Reaction 2977 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-I + O2 <=> HCCO + CH2CO # Reaction 2978 rate-constant: {A: 7.86e+16, b: -1.8, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C4H3-I + CH2 <=> C3H4-A + C2H # Reaction 2979 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING' - equation: C4H4 + C2H <=> L-C6H4 + H # Reaction 2980 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C4H3-N + C2H2 <=> L-C6H4 + H # Reaction 2981 rate-constant: {A: 2.5e+14, b: -0.56, Ea: 1.06e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C4H3-N + C2H2 <=> C-C6H4 + H # Reaction 2982 rate-constant: {A: 6.9e+46, b: -10.01, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C4H3-N + C2H2 <=> C6H5 # Reaction 2983 rate-constant: {A: 9.6e+70, b: -17.77, Ea: 3.13e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C4H3-I + CH3 <=> C5H6 # Reaction 2984 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING' - equation: C3H3 + HCCO <=> C4H4 + CO # Reaction 2985 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: MISCELLANEOUS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: H2CC + C2H2 (+M) <=> C4H4 (+M) # Reaction 2986 type: falloff low-P-rate-constant: {A: 1.4e+60, b: -12.599, Ea: 7417.0} high-P-rate-constant: {A: 3.5e+05, b: 2.055, Ea: -2400.0} Troe: {A: 0.98, T3: 56.0, T1: 580.0, T2: 4164.0} efficiencies: {CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H4: 3.0, C2H6: 3.0, C2H2: 3.0, H2O: 6.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H4 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C2H2 + C2H <=> C4H2 + H # Reaction 2987 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C4H2 + OH <=> H2C4O + H # Reaction 2988 rate-constant: {A: 6.6e+12, b: 0.0, Ea: -410.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C4H2 + OH <=> CO + C3H3 # Reaction 2989 rate-constant: {A: 2.58e+19, b: -2.44, Ea: 3034.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2C4O + H <=> C2H2 + HCCO # Reaction 2990 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3000.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: H2C4O + OH <=> CH2CO + HCCO # Reaction 2991 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C4H2 + C2H <=> C6H2 + H # Reaction 2992 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C4H2 + C2H <=> C6H3 # Reaction 2993 rate-constant: {A: 4.5e+37, b: -7.68, Ea: 7100.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: NC3H7CHO <=> CH3 + CH2CH2CHO # Reaction 2994 rate-constant: {A: 1.63e+24, b: -2.246, Ea: 9.03693e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC3H7CHO \MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 /C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. \MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS/UNIMOLECULARDECOMPOSITION ___________________________________________________________________________________________________________ \Author: SD !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING - equation: NC3H7CHO <=> C2H5 + CH2CHO # Reaction 2995 rate-constant: {A: 7.56e+27, b: -3.5, Ea: 8.14791e+04} note: '\Author: WARNING !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: NC3H7CHO <=> NC3H7 + HCO # Reaction 2996 rate-constant: {A: 1.12e+28, b: -3.51, Ea: 8.37575e+04} note: '\Author: WARNING !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: NC3H7CHO <=> H + C3H6CHO-1 # Reaction 2997 rate-constant: {A: 5.42e+15, b: -0.23, Ea: 9.15293e+04} note: '\Author: SD !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: NC3H7CHO <=> H + NC3H7CO # Reaction 2998 rate-constant: {A: 4.07e+17, b: -0.5778, Ea: 8.8995e+04} note: '\Author: SD !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286. !\Comment: WARNING' - equation: NC3H7CHO <=> CO + C3H8 # Reaction 2999 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 7.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO <=> CH2CO + C2H6 # Reaction 3000 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 7.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + H <=> NC3H7CO + H2 # Reaction 3001 rate-constant: {A: 8.46e+05, b: 2.3, Ea: 1545.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SD !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING - equation: NC3H7CHO + H <=> C3H6CHO-1 + H2 # Reaction 3002 rate-constant: {A: 1.05e+05, b: 2.5, Ea: 5041.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + H <=> C3H6CHO-2 + H2 # Reaction 3003 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + H <=> C3H6CHO-3 + H2 # Reaction 3004 rate-constant: {A: 2.63e+05, b: 2.69, Ea: 6450.0} note: '\Author: SD !\Ref: M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286 !\Comment: WARNING' - equation: NC3H7CHO + O <=> NC3H7CO + OH # Reaction 3005 rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1800.0} note: '\Author: SD !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING' - equation: NC3H7CHO + O <=> C3H6CHO-1 + OH # Reaction 3006 rate-constant: {A: 1.444e+11, b: 0.23, Ea: 2970.0} note: '\Author: SD !\Ref: ZHANG ET AL. !\Comment: WARNING' - equation: NC3H7CHO + O <=> C3H6CHO-2 + OH # Reaction 3007 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + O <=> C3H6CHO-3 + OH # Reaction 3008 rate-constant: {A: 3.71e+06, b: 2.4, Ea: 5505.0} note: '\Author: SD !\Ref: ZHANG ET AL. !\Comment: WARNING' - equation: NC3H7CHO + OH <=> NC3H7CO + H2O # Reaction 3009 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + OH <=> C3H6CHO-1 + H2O # Reaction 3010 rate-constant: {A: 472.0, b: 3.15, Ea: -3050.045} note: '\Author: WARNING !\Ref: C.-W. ZHOU, PHYS. CHEM. CHEM. PHYS. 13(2011) 11175-11192. !\Comment: WARNING' - equation: NC3H7CHO + OH <=> C3H6CHO-2 + H2O # Reaction 3011 rate-constant: {A: 7.055e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING' - equation: NC3H7CHO + OH <=> C3H6CHO-3 + H2O # Reaction 3012 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING' - equation: NC3H7CHO + CH3 <=> NC3H7CO + CH4 # Reaction 3013 rate-constant: {A: 2.99, b: 3.6, Ea: 4338.0} note: '\Author: SD !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: NC3H7CHO + CH3 <=> C3H6CHO-1 + CH4 # Reaction 3014 rate-constant: {A: 0.616, b: 3.6, Ea: 6581.0} note: '\Author: SD !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: NC3H7CHO + CH3 <=> C3H6CHO-2 + CH4 # Reaction 3015 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3 <=> C3H6CHO-3 + CH4 # Reaction 3016 rate-constant: {A: 0.105, b: 4.0, Ea: 9253.0} note: '\Author: SD !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: NC3H7CHO + HO2 <=> NC3H7CO + H2O2 # Reaction 3017 rate-constant: {A: 4.65e-05, b: 5.0, Ea: 3504.0} note: '\Author: WARNING !\Ref: J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104 !\Comment: WARNING' - equation: NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2 # Reaction 3018 rate-constant: {A: 7.7483e+12, b: 0.0, Ea: 1.8248e+04} note: '\Author: WARNING !\Ref: ALTARAWNEH, MOHAMMEDNOOR, ET AL. JOURNAL OF COMPUTATIONAL CHEMISTRY 32.8(2011) !\Comment: WARNING' - equation: NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2 # Reaction 3019 rate-constant: {A: 78.76, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2 # Reaction 3020 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: NC3H7CHO + O2 <=> NC3H7CO + HO2 # Reaction 3021 rate-constant: {A: 9.0e+12, b: 0.5, Ea: 4.22e+04} note: '\Author: SD !\Ref: ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC3H7CHO + O2 <=> C3H6CHO-1 + HO2 # Reaction 3022 rate-constant: {A: 3.03e+13, b: 0.0, Ea: 4.59e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + O2 <=> C3H6CHO-2 + HO2 # Reaction 3023 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + O2 <=> C3H6CHO-3 + HO2 # Reaction 3024 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5 <=> NC3H7CO + C2H6 # Reaction 3025 rate-constant: {A: 7.36e+04, b: 2.0, Ea: 5917.09} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5 <=> C3H6CHO-1 + C2H6 # Reaction 3026 rate-constant: {A: 3.0e+10, b: 0.0, Ea: 8600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5 <=> C3H6CHO-2 + C2H6 # Reaction 3027 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5 <=> C3H6CHO-3 + C2H6 # Reaction 3028 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O <=> NC3H7CO + CH3OH # Reaction 3029 duplicate: true rate-constant: {A: 1.69e+05, b: 2.0438, Ea: 2353.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O <=> NC3H7CO + CH3OH # Reaction 3030 duplicate: true rate-constant: {A: 9620.0, b: 2.5005, Ea: 158.95} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O <=> C3H6CHO-1 + CH3OH # Reaction 3031 rate-constant: {A: 8.64e+11, b: 0.0, Ea: 4570.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O <=> C3H6CHO-2 + CH3OH # Reaction 3032 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O <=> C3H6CHO-3 + CH3OH # Reaction 3033 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H # Reaction 3034 duplicate: true rate-constant: {A: 0.32179, b: 3.9447, Ea: 9503.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H # Reaction 3035 duplicate: true rate-constant: {A: 4.99e-06, b: 4.9756, Ea: 5268.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H # Reaction 3036 rate-constant: {A: 5.16e+12, b: 0.05, Ea: 1.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H # Reaction 3037 rate-constant: {A: 10.18, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H # Reaction 3038 rate-constant: {A: 0.693, b: 3.97, Ea: 1.83e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O <=> NC3H7CO + C2H5OH # Reaction 3039 duplicate: true rate-constant: {A: 1.69e+05, b: 2.0438, Ea: 2353.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O <=> NC3H7CO + C2H5OH # Reaction 3040 duplicate: true rate-constant: {A: 9620.0, b: 2.5005, Ea: 158.95} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O <=> C3H6CHO-1 + C2H5OH # Reaction 3041 rate-constant: {A: 8.64e+11, b: 0.0, Ea: 4570.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O <=> C3H6CHO-2 + C2H5OH # Reaction 3042 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O <=> C3H6CHO-3 + C2H5OH # Reaction 3043 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O2 <=> NC3H7CO + C2H5O2H # Reaction 3044 duplicate: true rate-constant: {A: 0.32179, b: 3.9447, Ea: 9503.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O2 <=> NC3H7CO + C2H5O2H # Reaction 3045 duplicate: true rate-constant: {A: 4.99e-06, b: 4.9756, Ea: 5268.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5O2 <=> C3H6CHO-2 + C2H5O2H # Reaction 3046 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3CO3 <=> NC3H7CO + CH3CO3H # Reaction 3047 duplicate: true rate-constant: {A: 1.9158, b: 3.6426, Ea: 5641.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + CH3CO3 <=> NC3H7CO + CH3CO3H # Reaction 3048 duplicate: true rate-constant: {A: 9.81e-04, b: 4.3201, Ea: 2636.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5CO3 <=> NC3H7CO + C2H5CO3H # Reaction 3049 duplicate: true rate-constant: {A: 1.9158, b: 3.6426, Ea: 5641.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H5CO3 <=> NC3H7CO + C2H5CO3H # Reaction 3050 duplicate: true rate-constant: {A: 9.81e-04, b: 4.3201, Ea: 2636.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H3 <=> NC3H7CO + C2H4 # Reaction 3051 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: NC3H7CHO + C2H3 <=> C3H6CHO-1 + C2H4 # Reaction 3052 rate-constant: {A: 4.5e+10, b: 0.0, Ea: 5600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + C2H3 <=> C3H6CHO-2 + C2H4 # Reaction 3053 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + NC3H7 <=> NC3H7CO + C3H8 # Reaction 3054 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: NC3H7CHO + IC3H7 <=> NC3H7CO + C3H8 # Reaction 3055 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: NC3H7CHO + C3H5-A <=> NC3H7CO + C3H6 # Reaction 3056 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING' - equation: NC3H7CO <=> NC3H7 + CO # Reaction 3057 rate-constant: {A: 5.78e+14, b: 0.0, Ea: 1.684351e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_DECOMPOSITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C2H5 + CH2CO <=> NC3H7CO # Reaction 3058 rate-constant: {A: 333.0, b: 2.73, Ea: 1.395389e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + C2H3CHO <=> C3H6CHO-1 # Reaction 3059 rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6CHO-1 <=> C2H5CHCO + H # Reaction 3060 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 1.14e+54, b: -13.74, Ea: 6.123e+04} - {P: 0.0009869 atm, A: 9.5e+40, b: -10.18, Ea: 5.299e+04} - {P: 0.009869 atm, A: 9.85e+55, b: -13.82, Ea: 6.304e+04} - {P: 0.009869 atm, A: 1.0e+42, b: -10.07, Ea: 5.388e+04} - {P: 0.09869 atm, A: 1.15e+58, b: -14.03, Ea: 6.537e+04} - {P: 0.09869 atm, A: 7.92e+35, b: -7.68, Ea: 5.318e+04} - {P: 0.9869 atm, A: 3.42e+55, b: -12.85, Ea: 6.637e+04} - {P: 0.9869 atm, A: 1.1e+32, b: -6.22, Ea: 5.273e+04} - {P: 9.869 atm, A: 1.87e+50, b: -10.89, Ea: 6.668e+04} - {P: 9.869 atm, A: 3.68e+29, b: -5.31, Ea: 5.243e+04} - {P: 98.69 atm, A: 1.31e+45, b: -9.08, Ea: 6.708e+04} - {P: 98.69 atm, A: 4.87e+23, b: -3.29, Ea: 5.123e+04} note: '\Author: WARNING !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING' - equation: C3H6CHO-3 <=> CH2CHO + C2H4 # Reaction 3061 rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.197e+04} note: '\Author: SD !\Ref: VELOO, PETER S., ET AL. COMBUSTION AND FLAME 160.9(2013) !\Comment: WARNING' - equation: C3H6CHO-3 <=> NC3H7CO # Reaction 3062 rate-constant: {A: 7.73e+11, b: 0.0, Ea: 1.54644e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERIZATIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6CHO-2 <=> NC3H7CO # Reaction 3063 rate-constant: {A: 3.8e+10, b: 0.67, Ea: 3.21e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6CHO-1 <=> NC3H7CO # Reaction 3064 rate-constant: {A: 3.56e+10, b: 0.88, Ea: 3.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6CHO-1 + O2 <=> C3H6CHO-1O2 # Reaction 3065 rate-constant: {A: 6.022e+23, b: -3.144, Ea: 5229.718} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6CHO-1 + O2 => C2H5CHO + CO + OH # Reaction 3066 rate-constant: {A: 1.791e+14, b: -0.6, Ea: 1.012e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: C3H6CHO-2 + O2 <=> C3H6CHO-2O2 # Reaction 3067 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: MIYOSHI !\Comment: WARNING' - equation: C3H6CHO-3 + O2 <=> C3H6CHO-3O2 # Reaction 3068 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: MIYOSHI !\Comment: WARNING' - equation: C3H6CHO-1O2 <=> C3H6COQ1 # Reaction 3069 rate-constant: {A: 3.329e+04, b: 1.555, Ea: 1.3271196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H6CHO-1O2 <=> C3H5CHOQ1-3 # Reaction 3070 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 4.795E+006 1.400 20800.0' - equation: C3H6CHO-2O2 <=> C3H6COQ2 # Reaction 3071 rate-constant: {A: 2.86e+16, b: -1.67, Ea: 1.221e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: C3H6CHO-2O2 <=> C3H5CHOQ2-1 # Reaction 3072 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.45e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 8.580E+008 0.900 29500.0' - equation: C3H6CHO-3O2 <=> C3H6COQ3 # Reaction 3073 rate-constant: {A: 4.111e+05, b: 1.5, Ea: 8000.0} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 4.111E+005 1.500 20000.0' - equation: C3H6CHO-3O2 <=> C3H5CHOQ3-1 # Reaction 3074 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.32e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 6.798E+006 1.300 18200.0' - equation: C3H6CHO-3O2 <=> C3H5CHOQ3-2 # Reaction 3075 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: SHARMA !\Comment: A FACTOR REVALUED 20140425 KWZ 2.005E+008 1.100 30100.0' - equation: C3H6COQ1 => C2H5CHO + OH + CO # Reaction 3076 rate-constant: {A: 1.494e+13, b: 0.153, Ea: 1.0143214e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6COQ2 <=> C3H6OOH2-1 + CO # Reaction 3077 rate-constant: {A: 5.78e+14, b: 0.0, Ea: 1.684351e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6COQ3 <=> C3H6OOH1-3 + CO # Reaction 3078 rate-constant: {A: 5.78e+14, b: 0.0, Ea: 1.684351e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6CHO-1O2 <=> C2H5CHCO + HO2 # Reaction 3079 rate-constant: {A: 3.36e+61, b: -16.04, Ea: 6.001e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING - equation: C3H6CHO-2O2 <=> SC3H5CHO + HO2 # Reaction 3080 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.7362e+04} note: '\Author: WARNING !\Ref: VILLANO !\Comment: WARNING' - equation: C3H6CHO-3O2 <=> AC3H5CHO + HO2 # Reaction 3081 rate-constant: {A: 1.258e+08, b: 1.38, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: VILLANO !\Comment: WARNING' - equation: C3H6COQ1 <=> C2H5CHCO + HO2 # Reaction 3082 rate-constant: {A: 2.452e+14, b: -0.679, Ea: 2.4207971e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H5CHOQ2-1 <=> C2H5CHCO + HO2 # Reaction 3083 rate-constant: {A: 2.88e+11, b: 0.46, Ea: 1.72e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO !\Comment: WARNING' - equation: C3H5CHOQ3-2 <=> AC3H5CHO + HO2 # Reaction 3084 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO !\Comment: WARNING' - equation: C3H5CHOQ1-3 <=> CYC3H5OCHO + OH # Reaction 3085 rate-constant: {A: 2.44e+09, b: 0.78, Ea: 1.8e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: VILLANO(FROM KUIWEN'S MECH) !\Comment: WARNING - equation: C3H5CHOQ2-1 <=> CH3CYC2H2OCHO + OH # Reaction 3086 rate-constant: {A: 1.05e+10, b: 0.68, Ea: 1.6964e+04} note: '\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: WARNING' - equation: C3H5CHOQ3-1 <=> CYC3H5OCHO + OH # Reaction 3087 rate-constant: {A: 2.59e+09, b: 0.69, Ea: 2.1e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: C3H5CHOQ3-2 <=> CYC2H3OCH2CHO + OH # Reaction 3088 rate-constant: {A: 1.71e+09, b: 1.06, Ea: 1.09e+04} note: "\\Author: WARNING !\\Ref: VILLANO(FROM KUIWEN'S MECH) !\\Comment:\ \ WARNING" - equation: CH3CYC2H2OCHO + OH => H2O + CH3CHCO + HCO # Reaction 3089 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYCETH_DECOMPOSITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: CYC3H5OCHO + OH => H2O + C2H4 + CO + HCO # Reaction 3090 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CYC2H3OCH2CHO + OH => H2O + CH2CO + CH2CHO # Reaction 3091 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH3CYC2H2OCHO + HO2 => H2O2 + CH3CHCO + HCO # Reaction 3092 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CYC3H5OCHO + HO2 => H2O2 + C2H4 + CO + HCO # Reaction 3093 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CYC2H3OCH2CHO + HO2 => H2O2 + CH2CO + CH2CHO # Reaction 3094 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C3H5CHOQ1-3 + O2 <=> C3H5CHOQ1-3O2 # Reaction 3095 rate-constant: {A: 3.433e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING - equation: C3H5CHOQ2-1 + O2 <=> C3H5CHOQ2-1O2 # Reaction 3096 rate-constant: {A: 3.05e+50, b: -12.2, Ea: 1.563e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: C3H5CHOQ3-1 + O2 <=> C3H5CHOQ3-1O2 # Reaction 3097 rate-constant: {A: 3.05e+50, b: -12.2, Ea: 1.563e+04} note: '\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING' - equation: C3H5CHOQ1-3O2 <=> C2H4COCHOQ3 + OH # Reaction 3098 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>KHP+OH/KHP_DECOMPOSITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING - equation: C2H4COCHOQ3 => CH3CHO + CO + HCO + OH # Reaction 3099 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5CHOQ2-1O2 <=> CH3COCHCHOQ1 + OH # Reaction 3100 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CH3COCHCHOQ1 => CH3CO + CHOCHO + OH # Reaction 3101 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5CHOQ3-1O2 <=> CHOCH2CHCHOQ1 + OH # Reaction 3102 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CHOCH2CHCHOQ1 => CHOCHO + CH2CHO + OH # Reaction 3103 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHCO + OH <=> NC3H7 + CO2 # Reaction 3104 rate-constant: {A: 3.73e+12, b: 0.0, Ea: -1010.0} note: |- =========================================================================================================== \SUBSPECIES: C2H5CHCO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: C2H5CHCO + H <=> NC3H7 + CO # Reaction 3105 rate-constant: {A: 4.4e+12, b: 0.0, Ea: 1459.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C2H5CHCO + O <=> C3H6 + CO2 # Reaction 3106 rate-constant: {A: 3.2e+12, b: 0.0, Ea: -437.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: SC3H5CHO <=> C3H6 + CO # Reaction 3107 rate-constant: {A: 3.9e+14, b: 0.0, Ea: 6.9e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H5CHCO =========================================================================================================== =========================================================================================================== \SUBSPECIES: SC3H5CHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: SC3H5CO + H <=> SC3H5CHO # Reaction 3108 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: CH2CHCHCHO + H <=> SC3H5CHO # Reaction 3109 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING' - equation: SC3H5CHO + OH <=> SC3H5CO + H2O # Reaction 3110 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BILL ADDED !\Comment: WARNING - equation: SC3H5CHO + HO2 <=> SC3H5CO + H2O2 # Reaction 3111 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING' - equation: SC3H5CHO + CH3 <=> SC3H5CO + CH4 # Reaction 3112 rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8700.0} note: '\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING' - equation: SC3H5CHO + O <=> SC3H5CO + OH # Reaction 3113 rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.0} note: '\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING' - equation: SC3H5CHO + O2 <=> SC3H5CO + HO2 # Reaction 3114 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.76e+04} note: '\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING' - equation: SC3H5CHO + H <=> SC3H5CO + H2 # Reaction 3115 rate-constant: {A: 2.6e+12, b: 0.0, Ea: 2600.0} note: '\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING' - equation: SC3H5CHO + C2H3 <=> SC3H5CO + C2H4 # Reaction 3116 rate-constant: {A: 1.11, b: 3.5, Ea: 4682.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: SC3H5CHO + H <=> CH2CHCHCHO + H2 # Reaction 3117 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: SC3H5CHO + O <=> CH2CHCHCHO + OH # Reaction 3118 rate-constant: {A: 5.24e+11, b: 0.7, Ea: 5884.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: SC3H5CHO + OH <=> CH2CHCHCHO + H2O # Reaction 3119 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1051.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: SC3H5CHO + CH3 <=> CH2CHCHCHO + CH4 # Reaction 3120 rate-constant: {A: 2.1, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: SC3H5CHO + C2H3 <=> CH2CHCHCHO + C2H4 # Reaction 3121 rate-constant: {A: 2.21, b: 3.5, Ea: 4682.0} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: SC3H5CHO + H <=> CH3 + C2H3CHO # Reaction 3122 rate-constant: {A: 4.0e+21, b: -2.39, Ea: 1.118e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING - equation: SC3H5CHO + H <=> C3H6 + HCO # Reaction 3123 rate-constant: {A: 4.0e+21, b: -2.39, Ea: 1.118e+04} note: '\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: C3H5-S + CO <=> SC3H5CO # Reaction 3124 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 8000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING - equation: CH2CHCHCHO <=> C3H5-A + CO # Reaction 3125 rate-constant: {A: 6.1e+05, b: 0.92, Ea: -1120.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: SPECIES HAS BEEN RENAMED' - equation: CH2CHCHCHO + O2 <=> C2H3CHO + HOCO # Reaction 3126 rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.36e+04} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: SPECIES HAS BEEN RENAMED' - equation: C2H3COCH3 + OH <=> CH3CHO + CH3CO # Reaction 3127 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: SC3H5CHO =========================================================================================================== =========================================================================================================== \SUBSPECIES: C2H3COCH3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: C2H3COCH3 + OH => CH2CO + C2H3 + H2O # Reaction 3128 rate-constant: {A: 5.1e+11, b: 0.0, Ea: 1192.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C2H3COCH3 + HO2 => CH2CHO + CH3CO + OH # Reaction 3129 rate-constant: {A: 6.03e+09, b: 0.0, Ea: 7949.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C2H3COCH3 + HO2 => CH2CO + C2H3 + H2O2 # Reaction 3130 rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C2H3COCH3 + CH3O2 => CH2CHO + CH3CO + CH3O # Reaction 3131 rate-constant: {A: 3.97e+11, b: 0.0, Ea: 1.705e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C2H3COCH3 + CH3O2 => CH2CO + C2H3 + CH3O2H # Reaction 3132 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.758e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O # Reaction 3133 rate-constant: {A: 7.55e+09, b: 0.97, Ea: 1586.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C2H3COCH3 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC3H7CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C2H5COCH3 \MECHCOMMENTS: KPS, 22 / 07 / 2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? \MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3(METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING - equation: C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2 # Reaction 3134 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + O <=> CH2CH2COCH3 + OH # Reaction 3135 rate-constant: {A: 2.25e+13, b: 0.0, Ea: 7700.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + H <=> CH2CH2COCH3 + H2 # Reaction 3136 rate-constant: {A: 9.16e+06, b: 2.0, Ea: 7700.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2 # Reaction 3137 rate-constant: {A: 2.05e+13, b: 0.0, Ea: 5.131e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4 # Reaction 3138 rate-constant: {A: 31.9, b: 3.17, Ea: 7172.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH # Reaction 3139 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6460.0} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H # Reaction 3140 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.938e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4 # Reaction 3141 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6 # Reaction 3142 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O # Reaction 3143 rate-constant: {A: 8.45e+11, b: 0.0, Ea: -228.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2 # Reaction 3144 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 8698.0} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + O <=> CH3CHCOCH3 + OH # Reaction 3145 rate-constant: {A: 3.07e+13, b: 0.0, Ea: 3400.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + H <=> CH3CHCOCH3 + H2 # Reaction 3146 rate-constant: {A: 4.46e+06, b: 2.0, Ea: 3200.0} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2 # Reaction 3147 rate-constant: {A: 1.55e+13, b: 0.0, Ea: 4.197e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4 # Reaction 3148 rate-constant: {A: 1.74, b: 3.46, Ea: 3680.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH # Reaction 3149 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 2771.0} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H # Reaction 3150 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.525e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4 # Reaction 3151 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3400.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6 # Reaction 3152 rate-constant: {A: 3.0e+10, b: 0.0, Ea: 8600.0} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + OH <=> C2H5COCH2 + H2O # Reaction 3153 rate-constant: {A: 5.1e+11, b: 0.0, Ea: 1192.0} note: '\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2 # Reaction 3154 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.469e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + O <=> C2H5COCH2 + OH # Reaction 3155 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 5962.0} note: '\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + H <=> C2H5COCH2 + H2 # Reaction 3156 rate-constant: {A: 9.3e+12, b: 0.0, Ea: 6357.0} note: '\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + O2 <=> C2H5COCH2 + HO2 # Reaction 3157 rate-constant: {A: 2.05e+13, b: 0.0, Ea: 4.915e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4 # Reaction 3158 rate-constant: {A: 1.62e+11, b: 0.0, Ea: 9630.0} note: '\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH # Reaction 3159 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 4660.0} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H # Reaction 3160 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.758e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4 # Reaction 3161 rate-constant: {A: 6.15e+10, b: 0.0, Ea: 4278.0} note: '\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING' - equation: C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6 # Reaction 3162 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.16e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING' - equation: C2H3COCH3 + H <=> CH3CHCOCH3 # Reaction 3163 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\Comment: WARNING - equation: CH3CHCO + CH3 <=> CH3CHCOCH3 # Reaction 3164 rate-constant: {A: 1.23e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\Comment: WARNING' - equation: C2H5COCH2 <=> CH2CO + C2H5 # Reaction 3165 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 3.5e+04} note: '\Author: WARNING !\Ref: WKM 19 / 04 / 2010 !\Comment: WARNING' - equation: CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3 # Reaction 3166 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN AND GAFFURI, 1995 !\Comment: WARNING - equation: CH3CHOOCOCH3 <=> CH2CHOOHCOCH3 # Reaction 3167 rate-constant: {A: 8.9e+12, b: 0.0, Ea: 2.97e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN AND GAFFURI, 1995 !\Comment: WARNING - equation: C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3 # Reaction 3168 rate-constant: {A: 7.0e+10, b: 0.0, Ea: 7800.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN AND GAFFURI, 1995 !\Comment: WARNING - equation: C5H10OOH1-2 <=> C5H10O1-2 + OH # Reaction 3169 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071473e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C2H5COCH3 ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C4 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C5 \MODCOMMENTS: KPS, 22 / 07 / 2015. WHEN COMBINING JBS PENTANE MECAHNISMS WITH CWS IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE \MODCOMMENTS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES /DIENES \MODCOMMENTS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBS AC5H10 KINETICS INTO CWS AC5H10 MECHANISM \MODCOMMENTS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS. \MODCOMMENTS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT \MODCOMMENTS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT \MODCOMMENTS: THE DISTILLATION CURVE(HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS. \MODCOMMENTS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST: \MODCOMMENTS: HEPTANE /OCTANE /TOLUENE /IC4H8 /C5H10 /C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS \MODCOMMENTS: OF REAL FUELS. \MODCOMMENTS: KPS, 22 / 07 / 2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWS C6 / C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5 / C6 / C7 ALKANES. \MODCOMMENTS: MODELLERS NEED TO DISCUSS. \MODCOMMENTS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS. \MODCOMMENTS: JB, 06 / 10 / 2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC5H12 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING - equation: C5H10OOH1-3 <=> C5H10O1-3 + OH # Reaction 3170 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.662028e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH1-4 <=> C5H10O1-4 + OH # Reaction 3171 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.050194e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH1-5 <=> C5H10O1-5 + OH # Reaction 3172 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.191702e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH2-1 <=> C5H10O1-2 + OH # Reaction 3173 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH2-3 <=> C5H10O2-3 + OH # Reaction 3174 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270263e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH2-4 <=> C5H10O2-4 + OH # Reaction 3175 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.761268e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH2-5 <=> C5H10O1-4 + OH # Reaction 3176 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.157354e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH3-1 <=> C5H10O1-3 + OH # Reaction 3177 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.733468e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: C5H10OOH3-2 <=> C5H10O2-3 + OH # Reaction 3178 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270263e+04} note: '\Author: SD !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089 !\Comment: WARNING' - equation: NC5H12 <=> NC3H7 + C2H5 # Reaction 3179 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.18e+96, b: -23.17, Ea: 1.26046e+05} - {P: 0.1 atm, A: 1.855e+89, b: -20.9, Ea: 1.2563e+05} - {P: 1.0 atm, A: 3.55e+76, b: -17.02, Ea: 1.20458e+05} - {P: 2.0 atm, A: 3.475e+71, b: -15.54, Ea: 1.17854e+05} - {P: 5.0 atm, A: 2.16e+64, b: -13.43, Ea: 1.13815e+05} - {P: 10.0 atm, A: 4.55e+58, b: -11.79, Ea: 1.10456e+05} - {P: 20.0 atm, A: 1.02e+53, b: -10.15, Ea: 1.06996e+05} - {P: 50.0 atm, A: 9.0e+45, b: -8.13, Ea: 1.02538e+05} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN - equation: NC5H12 <=> PC4H9 + CH3 # Reaction 3180 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.09e+92, b: -22.46, Ea: 1.26235e+05} - {P: 0.1 atm, A: 4.83e+86, b: -20.36, Ea: 1.26331e+05} - {P: 1.0 atm, A: 3.24e+74, b: -16.63, Ea: 1.2164e+05} - {P: 2.0 atm, A: 4.03e+69, b: -15.18, Ea: 1.19142e+05} - {P: 5.0 atm, A: 3.0e+62, b: -13.09, Ea: 1.15199e+05} - {P: 10.0 atm, A: 6.47e+56, b: -11.44, Ea: 1.11875e+05} - {P: 20.0 atm, A: 1.36e+51, b: -9.8, Ea: 1.08418e+05} - {P: 50.0 atm, A: 9.74e+43, b: -7.75, Ea: 1.03923e+05} note: '\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN' - equation: NC5H12 <=> C5H11-1 + H # Reaction 3181 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+74, b: -17.75, Ea: 1.24798e+05} - {P: 0.1 atm, A: 5.72e+76, b: -18.01, Ea: 1.31106e+05} - {P: 1.0 atm, A: 4.42e+72, b: -16.46, Ea: 1.32942e+05} - {P: 2.0 atm, A: 4.56e+69, b: -15.52, Ea: 1.32148e+05} - {P: 5.0 atm, A: 2.64e+64, b: -13.92, Ea: 1.30026e+05} - {P: 10.0 atm, A: 3.8e+59, b: -12.48, Ea: 1.27648e+05} - {P: 20.0 atm, A: 1.44e+54, b: -10.89, Ea: 1.24707e+05} - {P: 50.0 atm, A: 3.28e+46, b: -8.67, Ea: 1.20241e+05} note: '\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN' - equation: NC5H12 <=> C5H11-2 + H # Reaction 3182 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.93e+79, b: -19.24, Ea: 1.25716e+05} - {P: 0.1 atm, A: 7.69e+79, b: -18.83, Ea: 1.30425e+05} - {P: 1.0 atm, A: 2.34e+73, b: -16.63, Ea: 1.30412e+05} - {P: 2.0 atm, A: 5.64e+69, b: -15.52, Ea: 1.29087e+05} - {P: 5.0 atm, A: 6.77e+63, b: -13.74, Ea: 1.26353e+05} - {P: 10.0 atm, A: 4.3e+58, b: -12.21, Ea: 1.23622e+05} - {P: 20.0 atm, A: 1.06e+53, b: -10.57, Ea: 1.20451e+05} - {P: 50.0 atm, A: 2.5e+45, b: -8.36, Ea: 1.15883e+05} note: '\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN' - equation: NC5H12 <=> C5H11-3 + H # Reaction 3183 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.49e+79, b: -19.24, Ea: 1.25716e+05} - {P: 0.1 atm, A: 3.88e+79, b: -18.84, Ea: 1.30425e+05} - {P: 1.0 atm, A: 1.18e+73, b: -16.63, Ea: 1.30412e+05} - {P: 2.0 atm, A: 2.84e+69, b: -15.52, Ea: 1.29087e+05} - {P: 5.0 atm, A: 3.41e+63, b: -13.74, Ea: 1.26353e+05} - {P: 10.0 atm, A: 2.17e+58, b: -12.21, Ea: 1.23622e+05} - {P: 20.0 atm, A: 5.32e+52, b: -10.57, Ea: 1.20451e+05} - {P: 50.0 atm, A: 1.26e+45, b: -8.36, Ea: 1.15883e+05} note: '\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN' - equation: C5H10-1 + HO2 <=> C5H10OOH1-2 # Reaction 3184 rate-constant: {A: 2.82e+04, b: 2.49, Ea: 1.4734e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING - equation: C5H10-1 + HO2 <=> C5H10OOH2-1 # Reaction 3185 rate-constant: {A: 136.0, b: 3.0, Ea: 1.2484e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C5H10-2 + HO2 <=> C5H10OOH2-3 # Reaction 3186 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C5H10-2 + HO2 <=> C5H10OOH3-2 # Reaction 3187 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: NC5H12 + O2 <=> C5H11-1 + HO2 # Reaction 3188 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NC5H12 + O <=> C5H11-1 + OH # Reaction 3189 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: NC5H12 + H <=> C5H11-1 + H2 # Reaction 3190 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: APPEARS TO HAVE BEEN SLIGHTLY MODIFIED FROM THAT STATED IN ORIGINAL SOURCE' - equation: NC5H12 + OH <=> C5H11-1 + H2O # Reaction 3191 rate-constant: {A: 2.732e+07, b: 1.813, Ea: 868.4} note: '\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING' - equation: NC5H12 + HO2 <=> C5H11-1 + H2O2 # Reaction 3192 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: NC5H12 + CH3 <=> C5H11-1 + CH4 # Reaction 3193 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: NC5H12 + CH3O <=> C5H11-1 + CH3OH # Reaction 3194 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: SEEMS TO BE AN ESTIMATE FROM FRED DRYER. UNKNOWN SOURCE OR YEAR' - equation: NC5H12 + C2H5 <=> C5H11-1 + C2H6 # Reaction 3195 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C2H3 <=> C5H11-1 + C2H4 # Reaction 3196 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING' - equation: NC5H12 + C5H11O2-1 <=> C5H11-1 + C5H11O2H-1 # Reaction 3197 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-1 <=> C5H11-2 + C5H11O2H-1 # Reaction 3198 rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-1 <=> C5H11-3 + C5H11O2H-1 # Reaction 3199 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + O2 <=> C5H11-2 + HO2 # Reaction 3200 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + O <=> C5H11-2 + OH # Reaction 3201 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: NC5H12 + H <=> C5H11-2 + H2 # Reaction 3202 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: NC5H12 + OH <=> C5H11-2 + H2O # Reaction 3203 rate-constant: {A: 1.411e+10, b: 0.935, Ea: 504.7} note: '\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING' - equation: NC5H12 + HO2 <=> C5H11-2 + H2O2 # Reaction 3204 rate-constant: {A: 126.4, b: 3.37, Ea: 1.372e+04} note: '\Author: JB !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: NC5H12 + CH3 <=> C5H11-2 + CH4 # Reaction 3205 rate-constant: {A: 1.68e+05, b: 2.133, Ea: 7574.0} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: NOT FROM SAME REFERENCE AS FOR PRIMARY SITE. DIFFERS FROM RECOMMENDATION IN THAT REFERENCE BY UP TO FACTOR OF 2.' - equation: NC5H12 + CH3O <=> C5H11-2 + CH3OH # Reaction 3206 rate-constant: {A: 2.2e+11, b: 0.0, Ea: 5000.0} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C2H5 <=> C5H11-2 + C2H6 # Reaction 3207 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C2H3 <=> C5H11-2 + C2H4 # Reaction 3208 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING' - equation: NC5H12 + C5H11-1 <=> C5H11-2 + NC5H12 # Reaction 3209 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-2 <=> C5H11-1 + C5H11O2H-2 # Reaction 3210 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-2 <=> C5H11-2 + C5H11O2H-2 # Reaction 3211 rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-2 <=> C5H11-3 + C5H11O2H-2 # Reaction 3212 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + O2 <=> C5H11-3 + HO2 # Reaction 3213 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + O <=> C5H11-3 + OH # Reaction 3214 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: NC5H12 + H <=> C5H11-3 + H2 # Reaction 3215 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: NC5H12 + OH <=> C5H11-3 + H2O # Reaction 3216 rate-constant: {A: 5.721e+06, b: 1.811, Ea: -1015.5} note: '\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING' - equation: NC5H12 + HO2 <=> C5H11-3 + H2O2 # Reaction 3217 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: JB !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: NC5H12 + CH3 <=> C5H11-3 + CH4 # Reaction 3218 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: NOT FROM SAME REFERENCE AS FOR PRIMARY SITE. DIFFERS FROM RECOMMENDATION IN THAT REFERENCE BY UP TO FACTOR OF 2.' - equation: NC5H12 + CH3O <=> C5H11-3 + CH3OH # Reaction 3219 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 5000.0} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C2H5 <=> C5H11-3 + C2H6 # Reaction 3220 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C2H3 <=> C5H11-3 + C2H4 # Reaction 3221 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING' - equation: NC5H12 + C5H11-1 <=> C5H11-3 + NC5H12 # Reaction 3222 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11-2 <=> C5H11-3 + NC5H12 # Reaction 3223 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.23e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-3 <=> C5H11-1 + C5H11O2H-3 # Reaction 3224 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-3 <=> C5H11-2 + C5H11O2H-3 # Reaction 3225 rate-constant: {A: 8.064e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + C5H11O2-3 <=> C5H11-3 + C5H11O2H-3 # Reaction 3226 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H12 + CH3O2 <=> C5H11-1 + CH3O2H # Reaction 3227 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC5H12 + CH3O2 <=> C5H11-2 + CH3O2H # Reaction 3228 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + CH3O2 <=> C5H11-3 + CH3O2H # Reaction 3229 rate-constant: {A: 66.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + C2H5O2 <=> C5H11-1 + C2H5O2H # Reaction 3230 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC5H12 + C2H5O2 <=> C5H11-2 + C2H5O2H # Reaction 3231 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + C2H5O2 <=> C5H11-3 + C2H5O2H # Reaction 3232 rate-constant: {A: 66.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + O2CHO <=> C5H11-1 + HO2CHO # Reaction 3233 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + O2CHO <=> C5H11-2 + HO2CHO # Reaction 3234 rate-constant: {A: 126.4, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + O2CHO <=> C5H11-3 + HO2CHO # Reaction 3235 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + CH3CO3 <=> CH3CO3H + C5H11-1 # Reaction 3236 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + CH3CO3 <=> CH3CO3H + C5H11-2 # Reaction 3237 rate-constant: {A: 126.4, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + CH3CO3 <=> CH3CO3H + C5H11-3 # Reaction 3238 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OOH1-3 => OH + CH2O + C4H8-1 # Reaction 3239 rate-constant: {A: 9.1e+08, b: 1.4, Ea: 2.55e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !\Comment: WARNING - equation: C5H10OOH2-4 => OH + CH3CHO + C3H6 # Reaction 3240 rate-constant: {A: 1.18e+09, b: 1.2, Ea: 2.27e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !\Comment: WARNING' - equation: C5H10OOH3-1 => OH + C2H5CHO + C2H4 # Reaction 3241 rate-constant: {A: 3.096e+18, b: -1.73, Ea: 2.682e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !\Comment: WARNING' - equation: C5H10OOH1-2 <=> C2H5 + AC3H5OOH # Reaction 3242 rate-constant: {A: 2.41e+10, b: 1.02, Ea: 2.82e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !\Comment: WARNING' - equation: C5H10OOH1-4 <=> C3H6 + C2H4O2H # Reaction 3243 rate-constant: {A: 5.08e+11, b: 0.7, Ea: 2.87e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !\Comment: WARNING' - equation: C5H10OOH2-5 <=> C2H4 + C3H6OOH2-1 # Reaction 3244 rate-constant: {A: 6.86e+13, b: 0.1, Ea: 2.9e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 116, 2012, 5068-5089 !\Comment: WARNING' - equation: CC5H10 + H <=> DC5H11 # Reaction 3245 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.66e+53, b: -14.13, Ea: 1.194e+04} - {P: 0.1 atm, A: 3.75e+49, b: -12.3, Ea: 1.23e+04} - {P: 1.0 atm, A: 1.79e+39, b: -8.62, Ea: 1.062e+04} - {P: 10.0 atm, A: 1.61e+29, b: -5.19, Ea: 8506.0} - {P: 100.0 atm, A: 6.87e+19, b: -2.1, Ea: 6142.0} - {P: 1000.0 atm, A: 5.09e+14, b: -0.42, Ea: 4797.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CC5H10 + H <=> CC5H11 # Reaction 3246 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.41e+53, b: -13.29, Ea: 1.166e+04} - {P: 0.1 atm, A: 1.43e+44, b: -10.07, Ea: 1.025e+04} - {P: 1.0 atm, A: 1.09e+33, b: -6.3, Ea: 7795.0} - {P: 10.0 atm, A: 1.07e+25, b: -3.63, Ea: 5901.0} - {P: 100.0 atm, A: 3.43e+19, b: -1.82, Ea: 4522.0} - {P: 1000.0 atm, A: 4.07e+14, b: -0.24, Ea: 3119.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> BC5H11 # Reaction 3247 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.96e+52, b: -14.02, Ea: 1.511e+04} - {P: 0.1 atm, A: 4.96e+47, b: -11.82, Ea: 1.675e+04} - {P: 1.0 atm, A: 3.51e+34, b: -7.21, Ea: 1.571e+04} - {P: 10.0 atm, A: 4.26e+19, b: -2.29, Ea: 1.34e+04} - {P: 100.0 atm, A: 9.3e+06, b: 1.71, Ea: 1.106e+04} - {P: 1000.0 atm, A: 6.89e-06, b: 5.37, Ea: 8259.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> AC5H11 # Reaction 3248 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.54e+54, b: -14.48, Ea: 1.349e+04} - {P: 0.1 atm, A: 2.13e+49, b: -12.2, Ea: 1.435e+04} - {P: 1.0 atm, A: 1.16e+36, b: -7.66, Ea: 1.286e+04} - {P: 10.0 atm, A: 4.27e+21, b: -2.96, Ea: 1.042e+04} - {P: 100.0 atm, A: 6.72e+05, b: 1.98, Ea: 6920.0} - {P: 1000.0 atm, A: 3.01e-04, b: 4.75, Ea: 4930.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> C2H4 + IC3H7 # Reaction 3249 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.56e+10, b: 1.06, Ea: 4077.0} - {P: 0.1 atm, A: 2.87e+13, b: 0.13, Ea: 6305.0} - {P: 1.0 atm, A: 4.4e+15, b: -0.44, Ea: 8657.0} - {P: 10.0 atm, A: 1.99e+13, b: 0.33, Ea: 9522.0} - {P: 100.0 atm, A: 1.3e+05, b: 2.8, Ea: 8136.0} - {P: 1000.0 atm, A: 1.59e-06, b: 6.01, Ea: 5379.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> C4H8-2 + CH3 # Reaction 3250 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.22e+16, b: -0.79, Ea: 5863.0} - {P: 0.1 atm, A: 3.58e+19, b: -1.5, Ea: 8373.0} - {P: 1.0 atm, A: 4.23e+18, b: -1.15, Ea: 9762.0} - {P: 10.0 atm, A: 3.91e+12, b: 0.7, Ea: 9247.0} - {P: 100.0 atm, A: 117.0, b: 3.85, Ea: 6867.0} - {P: 1000.0 atm, A: 2.33e-09, b: 6.95, Ea: 4035.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> IC4H8 + CH3 # Reaction 3251 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.3e+11, b: 0.4, Ea: 7507.0} - {P: 0.1 atm, A: 4.45e+17, b: -1.36, Ea: 1.21e+04} - {P: 1.0 atm, A: 9.98e+20, b: -2.22, Ea: 1.642e+04} - {P: 10.0 atm, A: 9.95e+15, b: -0.59, Ea: 1.798e+04} - {P: 100.0 atm, A: 3.3, b: 4.09, Ea: 1.548e+04} - {P: 1000.0 atm, A: 5.47e-21, b: 10.19, Ea: 1.038e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> C3H6 + C2H5 # Reaction 3252 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.13e+13, b: -0.39, Ea: 5637.0} - {P: 0.1 atm, A: 1.1e+19, b: -1.94, Ea: 9859.0} - {P: 1.0 atm, A: 9.3e+21, b: -2.67, Ea: 1.398e+04} - {P: 10.0 atm, A: 1.11e+17, b: -1.06, Ea: 1.555e+04} - {P: 100.0 atm, A: 122.0, b: 3.46, Ea: 1.324e+04} - {P: 1000.0 atm, A: 1.79e-19, b: 9.59, Ea: 8171.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> C4H8-1 + CH3 # Reaction 3253 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+10, b: 0.6, Ea: 5587.0} - {P: 0.1 atm, A: 7.01e+15, b: -0.98, Ea: 9740.0} - {P: 1.0 atm, A: 2.47e+19, b: -1.9, Ea: 1.402e+04} - {P: 10.0 atm, A: 2.25e+15, b: -0.56, Ea: 1.591e+04} - {P: 100.0 atm, A: 10.0, b: 3.79, Ea: 1.386e+04} - {P: 1000.0 atm, A: 1.5e-20, b: 9.92, Ea: 8822.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> AC5H10 + H # Reaction 3254 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 251.0, b: 3.01, Ea: 6243.0} - {P: 0.1 atm, A: 1.48e+08, b: 1.39, Ea: 1.027e+04} - {P: 1.0 atm, A: 3.41e+12, b: 0.22, Ea: 1.475e+04} - {P: 10.0 atm, A: 3.37e+09, b: 1.26, Ea: 1.7e+04} - {P: 100.0 atm, A: 4.48e-05, b: 5.47, Ea: 1.515e+04} - {P: 1000.0 atm, A: 5.12e-26, b: 11.64, Ea: 1.008e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> BC5H10 + H # Reaction 3255 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.74e+10, b: 0.71, Ea: 6109.0} - {P: 0.1 atm, A: 1.09e+14, b: -0.16, Ea: 8720.0} - {P: 1.0 atm, A: 1.07e+14, b: -0.08, Ea: 1.043e+04} - {P: 10.0 atm, A: 7.66e+08, b: 1.51, Ea: 1.025e+04} - {P: 100.0 atm, A: 0.066, b: 4.53, Ea: 8077.0} - {P: 1000.0 atm, A: 6.53e-13, b: 7.73, Ea: 5174.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> CC5H11 # Reaction 3256 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.36e+19, b: -4.0, Ea: 2.846e+04} - {P: 0.1 atm, A: 8.88e+13, b: -1.76, Ea: 2.867e+04} - {P: 1.0 atm, A: 3.18e+05, b: 1.32, Ea: 2.761e+04} - {P: 10.0 atm, A: 59.0, b: 2.76, Ea: 2.745e+04} - {P: 100.0 atm, A: 4.95e-04, b: 4.52, Ea: 2.65e+04} - {P: 1000.0 atm, A: 4.51e-03, b: 4.31, Ea: 2.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> BC5H11 # Reaction 3257 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.128, b: 2.19, Ea: 1.929e+04} - {P: 0.1 atm, A: 6.97e-07, b: 4.23, Ea: 1.905e+04} - {P: 1.0 atm, A: 8.75e-14, b: 6.71, Ea: 1.806e+04} - {P: 10.0 atm, A: 5.36e-14, b: 6.97, Ea: 1.874e+04} - {P: 100.0 atm, A: 1.54e-16, b: 7.9, Ea: 1.849e+04} - {P: 1000.0 atm, A: 6.66e-13, b: 6.86, Ea: 2.005e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> AC5H11 # Reaction 3258 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.82e+09, b: -0.31, Ea: 1.683e+04} - {P: 0.1 atm, A: 7.96e+05, b: 1.07, Ea: 1.624e+04} - {P: 1.0 atm, A: 23.5, b: 2.62, Ea: 1.532e+04} - {P: 10.0 atm, A: 4.48, b: 2.93, Ea: 1.541e+04} - {P: 100.0 atm, A: 0.0451, b: 3.62, Ea: 1.503e+04} - {P: 1000.0 atm, A: 0.374, b: 3.38, Ea: 1.551e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> C2H4 + IC3H7 # Reaction 3259 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.06e+48, b: -11.5, Ea: 3.64e+04} - {P: 0.1 atm, A: 1.57e+40, b: -8.74, Ea: 3.505e+04} - {P: 1.0 atm, A: 2.13e+31, b: -5.73, Ea: 3.309e+04} - {P: 10.0 atm, A: 1.0e+25, b: -3.62, Ea: 3.161e+04} - {P: 100.0 atm, A: 3.97e+19, b: -1.85, Ea: 3.02e+04} - {P: 1000.0 atm, A: 6.03e+16, b: -0.93, Ea: 2.946e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> C4H8-2 + CH3 # Reaction 3260 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.62e+47, b: -12.07, Ea: 4.401e+04} - {P: 0.1 atm, A: 1.02e+42, b: -9.87, Ea: 4.541e+04} - {P: 1.0 atm, A: 1.19e+30, b: -5.67, Ea: 4.463e+04} - {P: 10.0 atm, A: 3.71e+16, b: -1.2, Ea: 4.271e+04} - {P: 100.0 atm, A: 108.0, b: 3.38, Ea: 3.974e+04} - {P: 1000.0 atm, A: 9.0e-06, b: 5.46, Ea: 3.855e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> IC4H8 + CH3 # Reaction 3261 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.4e+46, b: -11.82, Ea: 4.251e+04} - {P: 0.1 atm, A: 1.39e+38, b: -8.72, Ea: 4.268e+04} - {P: 1.0 atm, A: 7.52e+23, b: -3.93, Ea: 4.079e+04} - {P: 10.0 atm, A: 1.01e+11, b: 0.24, Ea: 3.876e+04} - {P: 100.0 atm, A: 2.52e-03, b: 4.49, Ea: 3.593e+04} - {P: 1000.0 atm, A: 1.87e-09, b: 6.26, Ea: 3.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> C3H6 + C2H5 # Reaction 3262 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.61e+53, b: -13.31, Ea: 4.197e+04} - {P: 0.1 atm, A: 5.37e+44, b: -10.2, Ea: 4.149e+04} - {P: 1.0 atm, A: 7.38e+30, b: -5.67, Ea: 3.923e+04} - {P: 10.0 atm, A: 2.25e+19, b: -2.04, Ea: 3.72e+04} - {P: 100.0 atm, A: 3.35e+07, b: 1.57, Ea: 3.463e+04} - {P: 1000.0 atm, A: 65.1, b: 3.17, Ea: 3.366e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> C4H8-1 + CH3 # Reaction 3263 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.97e+54, b: -13.78, Ea: 4.35e+04} - {P: 0.1 atm, A: 3.84e+46, b: -10.86, Ea: 4.339e+04} - {P: 1.0 atm, A: 6.18e+32, b: -6.31, Ea: 4.132e+04} - {P: 10.0 atm, A: 3.57e+20, b: -2.41, Ea: 3.919e+04} - {P: 100.0 atm, A: 8.7e+07, b: 1.46, Ea: 3.646e+04} - {P: 1000.0 atm, A: 42.3, b: 3.26, Ea: 3.533e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> AC5H10 + H # Reaction 3264 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.11e+54, b: -14.31, Ea: 4.581e+04} - {P: 0.1 atm, A: 1.34e+48, b: -11.81, Ea: 4.632e+04} - {P: 1.0 atm, A: 4.4e+34, b: -7.26, Ea: 4.461e+04} - {P: 10.0 atm, A: 4.75e+20, b: -2.75, Ea: 4.22e+04} - {P: 100.0 atm, A: 2.64e+05, b: 2.01, Ea: 3.882e+04} - {P: 1000.0 atm, A: 9.68e-05, b: 4.81, Ea: 3.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 <=> BC5H10 + H # Reaction 3265 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.38e+48, b: -12.92, Ea: 4.535e+04} - {P: 0.1 atm, A: 3.24e+41, b: -10.1, Ea: 4.614e+04} - {P: 1.0 atm, A: 6.5e+27, b: -5.36, Ea: 4.482e+04} - {P: 10.0 atm, A: 3.06e+13, b: -0.62, Ea: 4.27e+04} - {P: 100.0 atm, A: 0.0147, b: 4.23, Ea: 3.956e+04} - {P: 1000.0 atm, A: 3.47e-10, b: 6.5, Ea: 3.826e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> BC5H11 # Reaction 3266 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.13e+18, b: -3.47, Ea: 2.939e+04} - {P: 0.1 atm, A: 5.94e+11, b: -1.04, Ea: 2.91e+04} - {P: 1.0 atm, A: 1800.0, b: 1.97, Ea: 2.77e+04} - {P: 10.0 atm, A: 0.666, b: 3.25, Ea: 2.743e+04} - {P: 100.0 atm, A: 0.112, b: 3.63, Ea: 2.773e+04} - {P: 1000.0 atm, A: 9.19e-04, b: 4.36, Ea: 2.741e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> AC5H11 # Reaction 3267 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.29e-06, b: 3.64, Ea: 2.173e+04} - {P: 0.1 atm, A: 4.22e-12, b: 5.95, Ea: 2.128e+04} - {P: 1.0 atm, A: 1.64e-19, b: 8.58, Ea: 2.01e+04} - {P: 10.0 atm, A: 3.45e-19, b: 8.65, Ea: 2.087e+04} - {P: 100.0 atm, A: 1.39e-16, b: 7.96, Ea: 2.219e+04} - {P: 1000.0 atm, A: 3.35e-16, b: 7.92, Ea: 2.266e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> C2H4 + IC3H7 # Reaction 3268 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.42e+46, b: -11.77, Ea: 4.613e+04} - {P: 0.1 atm, A: 9.0e+41, b: -9.67, Ea: 4.751e+04} - {P: 1.0 atm, A: 2.14e+30, b: -5.63, Ea: 4.664e+04} - {P: 10.0 atm, A: 3.63e+17, b: -1.44, Ea: 4.481e+04} - {P: 100.0 atm, A: 3.47e+05, b: 2.33, Ea: 4.256e+04} - {P: 1000.0 atm, A: 1.31e-04, b: 5.13, Ea: 4.057e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> C4H8-2 + CH3 # Reaction 3269 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.59e+42, b: -9.64, Ea: 3.875e+04} - {P: 0.1 atm, A: 2.21e+34, b: -6.8, Ea: 3.7e+04} - {P: 1.0 atm, A: 1.51e+26, b: -4.08, Ea: 3.504e+04} - {P: 10.0 atm, A: 1.13e+21, b: -2.38, Ea: 3.379e+04} - {P: 100.0 atm, A: 5.14e+17, b: -1.28, Ea: 3.294e+04} - {P: 1000.0 atm, A: 5.59e+14, b: -0.33, Ea: 3.21e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> IC4H8 + CH3 # Reaction 3270 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.29e+48, b: -12.0, Ea: 4.601e+04} - {P: 0.1 atm, A: 3.33e+40, b: -9.16, Ea: 4.654e+04} - {P: 1.0 atm, A: 3.91e+26, b: -4.48, Ea: 4.472e+04} - {P: 10.0 atm, A: 4.88e+13, b: -0.33, Ea: 4.257e+04} - {P: 100.0 atm, A: 1.06e+04, b: 2.65, Ea: 4.089e+04} - {P: 1000.0 atm, A: 6.25e-06, b: 5.37, Ea: 3.887e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> C3H6 + C2H5 # Reaction 3271 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.14e+47, b: -12.08, Ea: 4.72e+04} - {P: 0.1 atm, A: 7.03e+39, b: -9.12, Ea: 4.776e+04} - {P: 1.0 atm, A: 2.03e+25, b: -4.22, Ea: 4.587e+04} - {P: 10.0 atm, A: 1.19e+12, b: 0.05, Ea: 4.369e+04} - {P: 100.0 atm, A: 109.0, b: 3.16, Ea: 4.193e+04} - {P: 1000.0 atm, A: 1.42e-08, b: 6.1, Ea: 3.973e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> C4H8-1 + CH3 # Reaction 3272 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.43e+48, b: -12.47, Ea: 4.834e+04} - {P: 0.1 atm, A: 3.03e+41, b: -9.72, Ea: 4.924e+04} - {P: 1.0 atm, A: 1.61e+27, b: -4.86, Ea: 4.757e+04} - {P: 10.0 atm, A: 2.23e+13, b: -0.35, Ea: 4.532e+04} - {P: 100.0 atm, A: 322.0, b: 3.03, Ea: 4.338e+04} - {P: 1000.0 atm, A: 9.92e-09, b: 6.16, Ea: 4.101e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> AC5H10 + H # Reaction 3273 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.89e+48, b: -12.68, Ea: 4.875e+04} - {P: 0.1 atm, A: 1.07e+43, b: -10.23, Ea: 4.997e+04} - {P: 1.0 atm, A: 4.32e+29, b: -5.61, Ea: 4.865e+04} - {P: 10.0 atm, A: 2.4e+15, b: -0.95, Ea: 4.638e+04} - {P: 100.0 atm, A: 6980.0, b: 2.67, Ea: 4.429e+04} - {P: 1000.0 atm, A: 9.34e-08, b: 5.93, Ea: 4.185e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 <=> BC5H10 + H # Reaction 3274 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.49e+47, b: -11.59, Ea: 4.378e+04} - {P: 0.1 atm, A: 2.83e+38, b: -8.46, Ea: 4.215e+04} - {P: 1.0 atm, A: 4.54e+28, b: -5.17, Ea: 3.991e+04} - {P: 10.0 atm, A: 8.33e+21, b: -2.93, Ea: 3.828e+04} - {P: 100.0 atm, A: 2.62e+17, b: -1.45, Ea: 3.715e+04} - {P: 1000.0 atm, A: 4.08e+13, b: -0.22, Ea: 3.607e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> AC5H11 # Reaction 3275 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.68e+14, b: -2.27, Ea: 3.086e+04} - {P: 0.1 atm, A: 2.45e+08, b: 0.1, Ea: 3.071e+04} - {P: 1.0 atm, A: 0.979, b: 3.1, Ea: 2.94e+04} - {P: 10.0 atm, A: 2.72e-03, b: 4.1, Ea: 2.939e+04} - {P: 100.0 atm, A: 2.58e-03, b: 4.24, Ea: 2.992e+04} - {P: 1000.0 atm, A: 4.17e-05, b: 4.89, Ea: 2.97e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> C2H4 + IC3H7 # Reaction 3276 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.32e+43, b: -11.01, Ea: 4.6e+04} - {P: 0.1 atm, A: 1.57e+37, b: -8.42, Ea: 4.681e+04} - {P: 1.0 atm, A: 2.1e+24, b: -4.04, Ea: 4.542e+04} - {P: 10.0 atm, A: 1.42e+12, b: -0.08, Ea: 4.364e+04} - {P: 100.0 atm, A: 27.1, b: 3.26, Ea: 4.175e+04} - {P: 1000.0 atm, A: 9.24e-09, b: 6.08, Ea: 3.973e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> C4H8-2 + CH3 # Reaction 3277 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.3e+48, b: -12.16, Ea: 4.843e+04} - {P: 0.1 atm, A: 1.73e+41, b: -9.49, Ea: 4.93e+04} - {P: 1.0 atm, A: 2.75e+27, b: -4.81, Ea: 4.766e+04} - {P: 10.0 atm, A: 1.66e+14, b: -0.53, Ea: 4.552e+04} - {P: 100.0 atm, A: 1.72e+04, b: 2.57, Ea: 4.379e+04} - {P: 1000.0 atm, A: 5.14e-06, b: 5.39, Ea: 4.171e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> IC4H8 + CH3 # Reaction 3278 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.34e+40, b: -9.09, Ea: 3.742e+04} - {P: 0.1 atm, A: 3.77e+32, b: -6.3, Ea: 3.572e+04} - {P: 1.0 atm, A: 3.32e+24, b: -3.61, Ea: 3.381e+04} - {P: 10.0 atm, A: 3.42e+19, b: -1.95, Ea: 3.261e+04} - {P: 100.0 atm, A: 2.3e+16, b: -0.9, Ea: 3.183e+04} - {P: 1000.0 atm, A: 2.9e+13, b: 0.03, Ea: 3.103e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> C3H6 + C2H5 # Reaction 3279 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.93e+47, b: -11.89, Ea: 4.818e+04} - {P: 0.1 atm, A: 2.69e+41, b: -9.51, Ea: 4.938e+04} - {P: 1.0 atm, A: 2.13e+28, b: -5.01, Ea: 4.804e+04} - {P: 10.0 atm, A: 2.91e+15, b: -0.82, Ea: 4.608e+04} - {P: 100.0 atm, A: 2.42e+05, b: 2.32, Ea: 4.437e+04} - {P: 1000.0 atm, A: 1.42e-05, b: 5.37, Ea: 4.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> C4H8-1 + CH3 # Reaction 3280 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.94e+47, b: -12.09, Ea: 4.908e+04} - {P: 0.1 atm, A: 2.21e+42, b: -9.89, Ea: 5.057e+04} - {P: 1.0 atm, A: 3.94e+29, b: -5.46, Ea: 4.946e+04} - {P: 10.0 atm, A: 1.86e+16, b: -1.09, Ea: 4.748e+04} - {P: 100.0 atm, A: 3.17e+05, b: 2.28, Ea: 4.563e+04} - {P: 1000.0 atm, A: 5.12e-06, b: 5.52, Ea: 4.322e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> AC5H10 + H # Reaction 3281 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.41e+48, b: -11.91, Ea: 4.507e+04} - {P: 0.1 atm, A: 2.68e+40, b: -8.91, Ea: 4.385e+04} - {P: 1.0 atm, A: 1.24e+30, b: -5.4, Ea: 4.163e+04} - {P: 10.0 atm, A: 3.54e+22, b: -2.87, Ea: 3.987e+04} - {P: 100.0 atm, A: 3.21e+17, b: -1.2, Ea: 3.863e+04} - {P: 1000.0 atm, A: 1.66e+13, b: 0.18, Ea: 3.745e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 <=> BC5H10 + H # Reaction 3282 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.43e+47, b: -11.66, Ea: 4.39e+04} - {P: 0.1 atm, A: 1.75e+39, b: -8.64, Ea: 4.249e+04} - {P: 1.0 atm, A: 2.36e+29, b: -5.3, Ea: 4.03e+04} - {P: 10.0 atm, A: 2.59e+22, b: -2.98, Ea: 3.866e+04} - {P: 100.0 atm, A: 5.88e+17, b: -1.45, Ea: 3.751e+04} - {P: 1000.0 atm, A: 6.01e+13, b: -0.16, Ea: 3.639e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> C2H4 + IC3H7 # Reaction 3283 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.71e+50, b: -12.45, Ea: 3.944e+04} - {P: 0.1 atm, A: 2.49e+41, b: -9.18, Ea: 3.873e+04} - {P: 1.0 atm, A: 3.51e+27, b: -4.69, Ea: 3.64e+04} - {P: 10.0 atm, A: 3.68e+16, b: -1.24, Ea: 3.446e+04} - {P: 100.0 atm, A: 1950.0, b: 2.81, Ea: 3.138e+04} - {P: 1000.0 atm, A: 2.36, b: 3.53, Ea: 3.128e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> C4H8-2 + CH3 # Reaction 3284 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.56e+46, b: -11.83, Ea: 4.367e+04} - {P: 0.1 atm, A: 1.35e+38, b: -8.68, Ea: 4.411e+04} - {P: 1.0 atm, A: 5.09e+22, b: -3.5, Ea: 4.196e+04} - {P: 10.0 atm, A: 2.07e+09, b: 0.82, Ea: 3.972e+04} - {P: 100.0 atm, A: 0.119, b: 3.99, Ea: 3.788e+04} - {P: 1000.0 atm, A: 3.2e-10, b: 6.51, Ea: 3.61e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> IC4H8 + CH3 # Reaction 3285 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.46e+47, b: -11.88, Ea: 4.261e+04} - {P: 0.1 atm, A: 1.74e+40, b: -9.14, Ea: 4.336e+04} - {P: 1.0 atm, A: 1.4e+26, b: -4.37, Ea: 4.161e+04} - {P: 10.0 atm, A: 1.58e+13, b: -0.18, Ea: 3.953e+04} - {P: 100.0 atm, A: 3570.0, b: 2.81, Ea: 3.789e+04} - {P: 1000.0 atm, A: 2.08e-06, b: 5.54, Ea: 3.592e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> C3H6 + C2H5 # Reaction 3286 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09e+45, b: -10.52, Ea: 3.719e+04} - {P: 0.1 atm, A: 8.3e+36, b: -7.69, Ea: 3.567e+04} - {P: 1.0 atm, A: 3.02e+28, b: -4.85, Ea: 3.375e+04} - {P: 10.0 atm, A: 1.3e+23, b: -3.06, Ea: 3.249e+04} - {P: 100.0 atm, A: 2.89e+19, b: -1.85, Ea: 3.159e+04} - {P: 1000.0 atm, A: 1.33e+16, b: -0.77, Ea: 3.066e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> C4H8-1 + CH3 # Reaction 3287 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.5e+47, b: -11.38, Ea: 3.955e+04} - {P: 0.1 atm, A: 1.22e+39, b: -8.43, Ea: 3.816e+04} - {P: 1.0 atm, A: 5.55e+29, b: -5.26, Ea: 3.61e+04} - {P: 10.0 atm, A: 3.2e+23, b: -3.17, Ea: 3.466e+04} - {P: 100.0 atm, A: 1.97e+19, b: -1.78, Ea: 3.364e+04} - {P: 1000.0 atm, A: 3.61e+15, b: -0.57, Ea: 3.26e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> AC5H10 + H # Reaction 3288 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.12e+49, b: -12.5, Ea: 4.299e+04} - {P: 0.1 atm, A: 4.35e+41, b: -9.65, Ea: 4.207e+04} - {P: 1.0 atm, A: 1.51e+31, b: -6.06, Ea: 3.992e+04} - {P: 10.0 atm, A: 2.32e+23, b: -3.43, Ea: 3.816e+04} - {P: 100.0 atm, A: 8.57e+17, b: -1.62, Ea: 3.684e+04} - {P: 1000.0 atm, A: 2.15e+13, b: -0.14, Ea: 3.557e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 <=> BC5H10 + H # Reaction 3289 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09e+48, b: -12.56, Ea: 4.477e+04} - {P: 0.1 atm, A: 1.34e+42, b: -10.12, Ea: 4.602e+04} - {P: 1.0 atm, A: 2.63e+28, b: -5.39, Ea: 4.463e+04} - {P: 10.0 atm, A: 2.07e+14, b: -0.77, Ea: 4.241e+04} - {P: 100.0 atm, A: 1260.0, b: 2.75, Ea: 4.043e+04} - {P: 1000.0 atm, A: 4.72e-08, b: 5.88, Ea: 3.815e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + IC3H7 <=> C4H8-2 + CH3 # Reaction 3290 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.39e+05, b: 1.87, Ea: 1.728e+04} - {P: 0.1 atm, A: 1.3e+11, b: 0.21, Ea: 2.183e+04} - {P: 1.0 atm, A: 1.36e+14, b: -0.55, Ea: 2.6e+04} - {P: 10.0 atm, A: 2.09e+09, b: 1.02, Ea: 2.76e+04} - {P: 100.0 atm, A: 2.12e-06, b: 5.55, Ea: 2.527e+04} - {P: 1000.0 atm, A: 4.21e-26, b: 11.32, Ea: 2.055e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + IC3H7 <=> IC4H8 + CH3 # Reaction 3291 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.67e+07, b: 0.96, Ea: 1.606e+04} - {P: 0.1 atm, A: 1.17e+13, b: -0.65, Ea: 2.091e+04} - {P: 1.0 atm, A: 8.54e+14, b: -1.06, Ea: 2.484e+04} - {P: 10.0 atm, A: 6.12e+08, b: 0.9, Ea: 2.598e+04} - {P: 100.0 atm, A: 1.16e-07, b: 5.65, Ea: 2.338e+04} - {P: 1000.0 atm, A: 2.19e-27, b: 11.42, Ea: 1.864e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + IC3H7 <=> C4H8-1 + CH3 # Reaction 3292 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.37e+19, b: -2.53, Ea: 1.757e+04} - {P: 0.1 atm, A: 4.69e+23, b: -3.69, Ea: 2.187e+04} - {P: 1.0 atm, A: 2.81e+23, b: -3.48, Ea: 2.505e+04} - {P: 10.0 atm, A: 9.37e+14, b: -0.83, Ea: 2.53e+04} - {P: 100.0 atm, A: 0.0418, b: 4.06, Ea: 2.23e+04} - {P: 1000.0 atm, A: 1.55e-23, b: 10.35, Ea: 1.693e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + IC3H7 <=> AC5H10 + H # Reaction 3293 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.5e+06, b: 1.05, Ea: 1.602e+04} - {P: 0.1 atm, A: 1.18e+12, b: -0.42, Ea: 2.041e+04} - {P: 1.0 atm, A: 8.28e+13, b: -0.83, Ea: 2.424e+04} - {P: 10.0 atm, A: 6.27e+07, b: 1.13, Ea: 2.539e+04} - {P: 100.0 atm, A: 1.59e-08, b: 5.84, Ea: 2.284e+04} - {P: 1000.0 atm, A: 1.69e-29, b: 12.0, Ea: 1.771e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + IC3H7 <=> BC5H10 + H # Reaction 3294 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.047, b: 3.5, Ea: 1.605e+04} - {P: 0.1 atm, A: 1.53e+05, b: 1.67, Ea: 2.084e+04} - {P: 1.0 atm, A: 8.31e+08, b: 0.7, Ea: 2.529e+04} - {P: 10.0 atm, A: 1.1e+05, b: 2.0, Ea: 2.726e+04} - {P: 100.0 atm, A: 6.29e-10, b: 6.32, Ea: 2.525e+04} - {P: 1000.0 atm, A: 5.2e-30, b: 12.22, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> IC4H8 + CH3 # Reaction 3295 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.58e+13, b: -0.67, Ea: 1.971e+04} - {P: 0.1 atm, A: 3.0e+19, b: -2.23, Ea: 2.448e+04} - {P: 1.0 atm, A: 3.17e+20, b: -2.38, Ea: 2.812e+04} - {P: 10.0 atm, A: 4.55e+12, b: 0.08, Ea: 2.862e+04} - {P: 100.0 atm, A: 2.42e-05, b: 5.27, Ea: 2.537e+04} - {P: 1000.0 atm, A: 1.48e-25, b: 11.16, Ea: 2.034e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> C3H6 + C2H5 # Reaction 3296 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.34e+10, b: 0.32, Ea: 1.966e+04} - {P: 0.1 atm, A: 2.06e+16, b: -1.39, Ea: 2.465e+04} - {P: 1.0 atm, A: 1.34e+18, b: -1.78, Ea: 2.86e+04} - {P: 10.0 atm, A: 1.56e+11, b: 0.41, Ea: 2.947e+04} - {P: 100.0 atm, A: 3.68e-06, b: 5.42, Ea: 2.65e+04} - {P: 1000.0 atm, A: 3.87e-26, b: 11.25, Ea: 2.161e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> C4H8-1 + CH3 # Reaction 3297 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.07e+07, b: 1.25, Ea: 1.965e+04} - {P: 0.1 atm, A: 3.11e+13, b: -0.56, Ea: 2.461e+04} - {P: 1.0 atm, A: 1.19e+16, b: -1.18, Ea: 2.881e+04} - {P: 10.0 atm, A: 1.05e+10, b: 0.76, Ea: 3.0e+04} - {P: 100.0 atm, A: 8.19e-07, b: 5.62, Ea: 2.726e+04} - {P: 1000.0 atm, A: 4.39e-27, b: 11.55, Ea: 2.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> AC5H10 + H # Reaction 3298 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.33e+05, b: 1.88, Ea: 1.96e+04} - {P: 0.1 atm, A: 2.92e+11, b: 0.11, Ea: 2.432e+04} - {P: 1.0 atm, A: 2.92e+14, b: -0.64, Ea: 2.857e+04} - {P: 10.0 atm, A: 9.14e+08, b: 1.14, Ea: 2.994e+04} - {P: 100.0 atm, A: 1.3e-07, b: 5.92, Ea: 2.73e+04} - {P: 1000.0 atm, A: 2.13e-28, b: 12.01, Ea: 2.217e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-2 + CH3 <=> BC5H10 + H # Reaction 3299 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.47e+12, b: -0.13, Ea: 1.765e+04} - {P: 0.1 atm, A: 2.92e+14, b: -0.63, Ea: 1.998e+04} - {P: 1.0 atm, A: 3.62e+12, b: 0.02, Ea: 2.102e+04} - {P: 10.0 atm, A: 4.92e+05, b: 2.11, Ea: 2.018e+04} - {P: 100.0 atm, A: 6.18e-06, b: 5.36, Ea: 1.762e+04} - {P: 1000.0 atm, A: 2.5e-16, b: 8.36, Ea: 1.486e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3 <=> C3H6 + C2H5 # Reaction 3300 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.79e+12, b: -0.25, Ea: 2.053e+04} - {P: 0.1 atm, A: 1.03e+19, b: -1.95, Ea: 2.532e+04} - {P: 1.0 atm, A: 1.73e+21, b: -2.47, Ea: 2.933e+04} - {P: 10.0 atm, A: 9.43e+14, b: -0.47, Ea: 3.043e+04} - {P: 100.0 atm, A: 0.0955, b: 4.35, Ea: 2.771e+04} - {P: 1000.0 atm, A: 3.37e-21, b: 10.04, Ea: 2.305e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3 <=> C4H8-1 + CH3 # Reaction 3301 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.16e+09, b: 0.68, Ea: 2.056e+04} - {P: 0.1 atm, A: 1.3e+16, b: -1.09, Ea: 2.529e+04} - {P: 1.0 atm, A: 1.24e+19, b: -1.83, Ea: 2.953e+04} - {P: 10.0 atm, A: 5.57e+13, b: -0.1, Ea: 3.096e+04} - {P: 100.0 atm, A: 0.0208, b: 4.56, Ea: 2.848e+04} - {P: 1000.0 atm, A: 3.41e-22, b: 10.35, Ea: 2.374e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3 <=> AC5H10 + H # Reaction 3302 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.54e+11, b: 0.5, Ea: 1.718e+04} - {P: 0.1 atm, A: 2.19e+14, b: -0.23, Ea: 1.969e+04} - {P: 1.0 atm, A: 3.6e+13, b: 0.08, Ea: 2.113e+04} - {P: 10.0 atm, A: 5.62e+07, b: 1.87, Ea: 2.07e+04} - {P: 100.0 atm, A: 2.75e-03, b: 4.95, Ea: 1.841e+04} - {P: 1000.0 atm, A: 3.46e-14, b: 8.12, Ea: 1.555e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + CH3 <=> BC5H10 + H # Reaction 3303 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.0e+13, b: -0.25, Ea: 1.697e+04} - {P: 0.1 atm, A: 4.0e+15, b: -0.85, Ea: 1.938e+04} - {P: 1.0 atm, A: 1.5e+14, b: -0.37, Ea: 2.061e+04} - {P: 10.0 atm, A: 7.5e+07, b: 1.57, Ea: 1.997e+04} - {P: 100.0 atm, A: 2.1e-03, b: 4.73, Ea: 1.757e+04} - {P: 1000.0 atm, A: 3.75e-14, b: 7.84, Ea: 1.474e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + C2H5 <=> AC5H10 + H # Reaction 3304 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+05, b: 1.8, Ea: 1.637e+04} - {P: 0.1 atm, A: 2.26e+08, b: 0.92, Ea: 1.895e+04} - {P: 1.0 atm, A: 5.06e+08, b: 0.9, Ea: 2.077e+04} - {P: 10.0 atm, A: 1.27e+04, b: 2.33, Ea: 2.081e+04} - {P: 100.0 atm, A: 3.04e-06, b: 5.22, Ea: 1.882e+04} - {P: 1000.0 atm, A: 2.23e-17, b: 8.47, Ea: 1.591e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + C2H5 <=> BC5H10 + H # Reaction 3305 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1490.0, b: 2.08, Ea: 1.786e+04} - {P: 0.1 atm, A: 3.68e+09, b: 0.29, Ea: 2.253e+04} - {P: 1.0 atm, A: 1.12e+13, b: -0.61, Ea: 2.691e+04} - {P: 10.0 atm, A: 2.51e+08, b: 0.92, Ea: 2.86e+04} - {P: 100.0 atm, A: 2.79e-07, b: 5.44, Ea: 2.632e+04} - {P: 1000.0 atm, A: 2.03e-27, b: 11.36, Ea: 2.148e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + CH3 <=> AC5H10 + H # Reaction 3306 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.28e+04, b: 2.12, Ea: 1.521e+04} - {P: 0.1 atm, A: 5.38e+07, b: 1.18, Ea: 1.78e+04} - {P: 1.0 atm, A: 3.81e+08, b: 1.01, Ea: 1.978e+04} - {P: 10.0 atm, A: 3.45e+04, b: 2.28, Ea: 2.003e+04} - {P: 100.0 atm, A: 1.86e-05, b: 5.07, Ea: 1.82e+04} - {P: 1000.0 atm, A: 1.15e-16, b: 8.35, Ea: 1.528e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8-1 + CH3 <=> BC5H10 + H # Reaction 3307 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 275.0, b: 2.37, Ea: 1.664e+04} - {P: 0.1 atm, A: 7.29e+08, b: 0.56, Ea: 2.119e+04} - {P: 1.0 atm, A: 8.12e+12, b: -0.5, Ea: 2.572e+04} - {P: 10.0 atm, A: 1.15e+09, b: 0.79, Ea: 2.77e+04} - {P: 100.0 atm, A: 4.7e-06, b: 5.15, Ea: 2.565e+04} - {P: 1000.0 atm, A: 2.31e-26, b: 11.12, Ea: 2.079e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + H <=> BC5H10 + H # Reaction 3308 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.02e+11, b: 0.72, Ea: 5811.0} - {P: 0.1 atm, A: 3.64e+14, b: -0.18, Ea: 8414.0} - {P: 1.0 atm, A: 8.18e+14, b: -0.21, Ea: 1.024e+04} - {P: 10.0 atm, A: 1.69e+10, b: 1.25, Ea: 1.024e+04} - {P: 100.0 atm, A: 3.5, b: 4.16, Ea: 8228.0} - {P: 1000.0 atm, A: 2.32e-11, b: 7.43, Ea: 5310.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-1 <=> C4H8-1 + CH3 # Reaction 3309 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.57621347e+63, b: -16.7990974, Ea: 5.14850046e+04} - {P: 0.1 atm, A: 7.70937402e+64, b: -16.6613817, Ea: 5.67066239e+04} - {P: 1.0 atm, A: 8.08239423e+56, b: -13.662196, Ea: 5.85829286e+04} - {P: 10.0 atm, A: 1.72114573e+40, b: -8.22781788, Ea: 5.6247578e+04} - {P: 100.0 atm, A: 1.03480751e+19, b: -1.69193453, Ea: 5.04283133e+04} - {P: 1000.0 atm, A: 8.00419259e-09, b: 6.36187353, Ea: 4.02527356e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-1 <=> C3H6 + C2H5 # Reaction 3310 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.89425921e+66, b: -17.029864, Ea: 4.66483294e+04} - {P: 0.1 atm, A: 1.50579121e+64, b: -15.9092457, Ea: 4.97273546e+04} - {P: 1.0 atm, A: 8.53878488e+51, b: -11.85083, Ea: 4.88227031e+04} - {P: 10.0 atm, A: 7.302873e+34, b: -6.51474817, Ea: 4.50678447e+04} - {P: 100.0 atm, A: 1.85688491e+16, b: -0.917180085, Ea: 3.94283747e+04} - {P: 1000.0 atm, A: 1.40246177e-07, b: 5.87216531, Ea: 3.05696938e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-1 <=> C2H4 + NC3H7 # Reaction 3311 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.4767052e+57, b: -14.4536836, Ea: 4.30293257e+04} - {P: 0.1 atm, A: 3.57206371e+53, b: -12.7306872, Ea: 4.37808166e+04} - {P: 1.0 atm, A: 6.76582804e+42, b: -9.12438246, Ea: 4.14390064e+04} - {P: 10.0 atm, A: 3.24492322e+31, b: -5.48902164, Ea: 3.80053215e+04} - {P: 100.0 atm, A: 2.525951e+22, b: -2.63559309, Ea: 3.47771982e+04} - {P: 1000.0 atm, A: 2.85593298e+14, b: -0.204660703, Ea: 3.1537463e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 <=> C4H8-1 + CH3 # Reaction 3312 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.04343767e+63, b: -16.9040912, Ea: 5.44384901e+04} - {P: 0.1 atm, A: 7.74669534e+65, b: -16.8645709, Ea: 5.95552235e+04} - {P: 1.0 atm, A: 1.83982712e+59, b: -14.2555715, Ea: 6.19057838e+04} - {P: 10.0 atm, A: 1.9429438e+41, b: -8.39048976, Ea: 5.91341019e+04} - {P: 100.0 atm, A: 1.30717543e+20, b: -1.85430046, Ea: 5.34125658e+04} - {P: 1000.0 atm, A: 1.40474508e-07, b: 6.15716924, Ea: 4.3299982e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 <=> C3H6 + C2H5 # Reaction 3313 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.94784677e+61, b: -15.3952349, Ea: 4.52389758e+04} - {P: 0.1 atm, A: 6.14529735e+53, b: -12.7423882, Ea: 4.43125171e+04} - {P: 1.0 atm, A: 7.18894968e+41, b: -8.8354344, Ea: 4.11384588e+04} - {P: 10.0 atm, A: 1.88666773e+28, b: -4.54834198, Ea: 3.65299722e+04} - {P: 100.0 atm, A: 1.57328083e+20, b: -2.02697656, Ea: 3.36030018e+04} - {P: 1000.0 atm, A: 2.64404881e+13, b: 0.0420152839, Ea: 3.08164732e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 <=> C2H4 + NC3H7 # Reaction 3314 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.96615949e+48, b: -11.5565814, Ea: 4.44082473e+04} - {P: 0.1 atm, A: 4.59247155e+51, b: -12.084171, Ea: 4.92662471e+04} - {P: 1.0 atm, A: 1.09520045e+40, b: -8.19458406, Ea: 4.8602037e+04} - {P: 10.0 atm, A: 1.53301902e+40, b: -8.07486172, Ea: 5.2149261e+04} - {P: 100.0 atm, A: 1.24688384e+20, b: -1.99540113, Ea: 4.60650855e+04} - {P: 1000.0 atm, A: 2.26866143e-05, b: 5.29449777, Ea: 3.65856112e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 <=> C4H8-1 + CH3 # Reaction 3315 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.89712957e+61, b: -15.3913734, Ea: 4.70601447e+04} - {P: 0.1 atm, A: 6.38734649e+51, b: -12.0546637, Ea: 4.5182173e+04} - {P: 1.0 atm, A: 1.68861971e+39, b: -7.97247195, Ea: 4.16215516e+04} - {P: 10.0 atm, A: 4.64773495e+28, b: -4.61687324, Ea: 3.8200882e+04} - {P: 100.0 atm, A: 1.51634241e+19, b: -1.67385143, Ea: 3.46363988e+04} - {P: 1000.0 atm, A: 2.47138127e+12, b: 0.397614611, Ea: 3.18326997e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 <=> C3H6 + C2H5 # Reaction 3316 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.74183863e+59, b: -15.4908132, Ea: 5.20459397e+04} - {P: 0.1 atm, A: 1.08236089e+67, b: -17.1450114, Ea: 5.9260161e+04} - {P: 1.0 atm, A: 1.16213135e+59, b: -14.1690595, Ea: 6.09344174e+04} - {P: 10.0 atm, A: 2.58753731e+32, b: -5.71424486, Ea: 5.42489181e+04} - {P: 100.0 atm, A: 3.85714326e+19, b: -1.7353631, Ea: 5.19260739e+04} - {P: 1000.0 atm, A: 2.11113289e-07, b: 6.05107402, Ea: 4.20412741e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 <=> C2H4 + NC3H7 # Reaction 3317 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.23832571e+59, b: -15.6575691, Ea: 5.32319959e+04} - {P: 0.1 atm, A: 1.14500593e+66, b: -17.030496, Ea: 6.02922496e+04} - {P: 1.0 atm, A: 4.99737943e+57, b: -13.9127384, Ea: 6.19894416e+04} - {P: 10.0 atm, A: 3.42967773e+33, b: -6.19936793, Ea: 5.64751338e+04} - {P: 100.0 atm, A: 7.5708294e+19, b: -1.95107419, Ea: 5.39287233e+04} - {P: 1000.0 atm, A: 1.78466305e-08, b: 6.25962743, Ea: 4.35344881e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C5H11-1 # Reaction 3318 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.34671024e+64, b: -17.032108, Ea: 1.68066357e+04} - {P: 0.1 atm, A: 1.64623303e+62, b: -15.6843987, Ea: 1.88610262e+04} - {P: 1.0 atm, A: 3.26211922e+50, b: -11.6480003, Ea: 1.6862728e+04} - {P: 10.0 atm, A: 2.05172698e+36, b: -7.04204852, Ea: 1.28322807e+04} - {P: 100.0 atm, A: 4.16248746e+23, b: -3.05218871, Ea: 8424.17011} - {P: 1000.0 atm, A: 1.65369349e+12, b: 0.439513414, Ea: 3805.00164} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C5H11-2 # Reaction 3319 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.44083294e+59, b: -15.4203092, Ea: 1.40613184e+04} - {P: 0.1 atm, A: 7.00959933e+59, b: -14.8866369, Ea: 1.66221539e+04} - {P: 1.0 atm, A: 4.24725633e+49, b: -11.3131247, Ea: 1.5101362e+04} - {P: 10.0 atm, A: 1.6231298e+36, b: -6.94281779, Ea: 1.13988806e+04} - {P: 100.0 atm, A: 2.41527837e+23, b: -2.91396731, Ea: 6916.99926} - {P: 1000.0 atm, A: 2.77224587e+12, b: 0.435370677, Ea: 2474.72339} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C5H11-3 # Reaction 3320 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.44215498e+64, b: -17.3914548, Ea: 2.07326598e+04} - {P: 0.1 atm, A: 7.41023158e+66, b: -17.4785256, Ea: 2.6075206e+04} - {P: 1.0 atm, A: 1.98534268e+60, b: -14.7892678, Ea: 2.86435382e+04} - {P: 10.0 atm, A: 2.40549185e+38, b: -7.63279458, Ea: 2.46273202e+04} - {P: 100.0 atm, A: 1.17209225e+20, b: -1.88902157, Ea: 2.0592013e+04} - {P: 1000.0 atm, A: 7.03032357e-10, b: 6.83788245, Ea: 9739.8576} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C5H10-2 + H # Reaction 3321 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.13970471e+06, b: 2.19098257, Ea: 4477.77098} - {P: 0.1 atm, A: 5.35017843e+11, b: 0.565128682, Ea: 8086.2242} - {P: 1.0 atm, A: 2.01661348e+19, b: -1.55491233, Ea: 1.38675893e+04} - {P: 10.0 atm, A: 5.76162919e+17, b: -0.935851505, Ea: 1.63693033e+04} - {P: 100.0 atm, A: 637.751035, b: 3.5689757, Ea: 1.22710156e+04} - {P: 1000.0 atm, A: 1.21970567e-14, b: 8.42230129, Ea: 6177.48467} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C4H8-1 + CH3 # Reaction 3322 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.63447126e+05, b: 2.21182528, Ea: 6227.42346} - {P: 0.1 atm, A: 6.42746509e+14, b: -0.439296151, Ea: 1.21062553e+04} - {P: 1.0 atm, A: 3.52279851e+27, b: -4.01132717, Ea: 2.16913947e+04} - {P: 10.0 atm, A: 7.41251505e+29, b: -4.41400333, Ea: 2.84552967e+04} - {P: 100.0 atm, A: 7.15661493e+08, b: 2.00384984, Ea: 2.45778665e+04} - {P: 1000.0 atm, A: 4.91721421e-25, b: 11.7048906, Ea: 1.30306326e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C3H6 + C2H5 # Reaction 3323 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.92200974e+13, b: 0.0167953404, Ea: 3606.11594} - {P: 0.1 atm, A: 1.12713708e+21, b: -2.01046789, Ea: 8271.94561} - {P: 1.0 atm, A: 2.85325078e+27, b: -3.7634199, Ea: 1.38784988e+04} - {P: 10.0 atm, A: 1.28858452e+22, b: -2.01991407, Ea: 1.46947773e+04} - {P: 100.0 atm, A: 2.21558076e+06, b: 2.69505506, Ea: 1.00367362e+04} - {P: 1000.0 atm, A: 2.59477891e-10, b: 7.29466166, Ea: 4174.8254} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + H <=> C2H4 + NC3H7 # Reaction 3324 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.8824233e+13, b: 0.19260946, Ea: 5248.09183} - {P: 0.1 atm, A: 2.58162748e+20, b: -1.84767807, Ea: 9887.98412} - {P: 1.0 atm, A: 2.89559588e+27, b: -3.7919553, Ea: 1.57892125e+04} - {P: 10.0 atm, A: 1.85146326e+23, b: -2.38658049, Ea: 1.71603739e+04} - {P: 100.0 atm, A: 7.50115073e+07, b: 2.23188539, Ea: 1.27726443e+04} - {P: 1000.0 atm, A: 1.65688656e-09, b: 7.0613857, Ea: 6675.10846} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + C2H5 <=> C4H8-1 + CH3 # Reaction 3325 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.28864537e+08, b: 0.994796567, Ea: 1.88907766e+04} - {P: 0.1 atm, A: 4.98106803e+19, b: -2.3005532, Ea: 2.67311744e+04} - {P: 1.0 atm, A: 9.72617692e+29, b: -5.10873378, Ea: 3.59408045e+04} - {P: 10.0 atm, A: 4.5409295e+26, b: -3.84508066, Ea: 4.02982725e+04} - {P: 100.0 atm, A: 485.834682, b: 3.39809251, Ea: 3.47733837e+04} - {P: 1000.0 atm, A: 5.91639257e-30, b: 12.6856042, Ea: 2.35242461e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + NC3H7 <=> C4H8-1 + CH3 # Reaction 3326 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.65186422e+06, b: 1.33031135, Ea: 1.6097355e+04} - {P: 0.1 atm, A: 3.21380736e+18, b: -2.03965914, Ea: 2.40568258e+04} - {P: 1.0 atm, A: 3.18373724e+29, b: -5.05106644, Ea: 3.36902876e+04} - {P: 10.0 atm, A: 3.69392927e+26, b: -3.89519566, Ea: 3.83361143e+04} - {P: 100.0 atm, A: 745.266743, b: 3.27769524, Ea: 3.30327766e+04} - {P: 1000.0 atm, A: 1.46613849e-30, b: 12.8140051, Ea: 2.15111348e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + NC3H7 <=> C3H6 + C2H5 # Reaction 3327 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.87904356e+27, b: -4.88579962, Ea: 1.78162273e+04} - {P: 0.1 atm, A: 4.60176853e+37, b: -7.60702496, Ea: 2.58252199e+04} - {P: 1.0 atm, A: 3.01242442e+40, b: -8.17675315, Ea: 3.23060244e+04} - {P: 10.0 atm, A: 1.29369702e+26, b: -3.64892665, Ea: 3.17842345e+04} - {P: 100.0 atm, A: 1343.06393, b: 3.20579697, Ea: 2.61776644e+04} - {P: 1000.0 atm, A: 1.34292319e-29, b: 12.4863337, Ea: 1.46743009e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + H <=> C5H11-1 # Reaction 3328 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.08320685e+66, b: -17.3780041, Ea: 1.90748542e+04} - {P: 0.1 atm, A: 2.00012904e+65, b: -16.5931075, Ea: 2.28723061e+04} - {P: 1.0 atm, A: 4.38497632e+54, b: -12.8788411, Ea: 2.3122784e+04} - {P: 10.0 atm, A: 7.80690403e+36, b: -7.21317404, Ea: 1.97610003e+04} - {P: 100.0 atm, A: 2.53523603e+15, b: -0.662087935, Ea: 1.33878314e+04} - {P: 1000.0 atm, A: 2.48896384e-11, b: 7.03184576, Ea: 3504.76904} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + H <=> C5H11-2 # Reaction 3329 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.12264293e+61, b: -15.9558041, Ea: 1.60449e+04} - {P: 0.1 atm, A: 9.64720231e+59, b: -14.861931, Ea: 1.77989494e+04} - {P: 1.0 atm, A: 4.95779172e+48, b: -11.0036289, Ea: 1.56631756e+04} - {P: 10.0 atm, A: 5.81930821e+33, b: -6.20609749, Ea: 1.11293771e+04} - {P: 100.0 atm, A: 9.27586653e+21, b: -2.5080221, Ea: 6959.94473} - {P: 1000.0 atm, A: 9.83690121e+11, b: 0.543352663, Ea: 2893.21648} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + H <=> C5H11-3 # Reaction 3330 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.30737109e+68, b: -17.760338, Ea: 1.94491707e+04} - {P: 0.1 atm, A: 4.77423111e+59, b: -14.6409783, Ea: 1.85165133e+04} - {P: 1.0 atm, A: 2.00249104e+46, b: -10.2130061, Ea: 1.52104608e+04} - {P: 10.0 atm, A: 1.5491487e+33, b: -6.01587316, Ea: 1.11536301e+04} - {P: 100.0 atm, A: 3.55787657e+20, b: -2.0864649, Ea: 6459.55121} - {P: 1000.0 atm, A: 3.19637288e+11, b: 0.677002961, Ea: 2742.23362} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + H <=> C4H8-1 + CH3 # Reaction 3331 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.2447756e+17, b: -1.08065332, Ea: 6986.51145} - {P: 0.1 atm, A: 7.10054605e+25, b: -3.37900727, Ea: 1.27457109e+04} - {P: 1.0 atm, A: 5.12036249e+29, b: -4.35986687, Ea: 1.75539667e+04} - {P: 10.0 atm, A: 1.06664774e+21, b: -1.64219475, Ea: 1.68065243e+04} - {P: 100.0 atm, A: 9141.40458, b: 3.436272, Ea: 1.13967745e+04} - {P: 1000.0 atm, A: 4.75930279e-12, b: 7.82656358, Ea: 5721.81985} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + H <=> C3H6 + C2H5 # Reaction 3332 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.32656557e+15, b: -0.411579737, Ea: 5281.9468} - {P: 0.1 atm, A: 8.8127259e+22, b: -2.56746703, Ea: 1.03976326e+04} - {P: 1.0 atm, A: 2.98841413e+28, b: -4.0549287, Ea: 1.57430927e+04} - {P: 10.0 atm, A: 4.03150544e+21, b: -1.86346962, Ea: 1.58557708e+04} - {P: 100.0 atm, A: 5.35876167e+05, b: 2.87160949, Ea: 1.10631571e+04} - {P: 1000.0 atm, A: 1.57404092e-10, b: 7.34473255, Ea: 5334.15376} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + H <=> C2H4 + NC3H7 # Reaction 3333 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66747888e+20, b: -2.27050807, Ea: 8091.12109} - {P: 0.1 atm, A: 1.16641764e+31, b: -5.33911318, Ea: 1.57159572e+04} - {P: 1.0 atm, A: 1.99257161e+39, b: -7.52834027, Ea: 2.42035196e+04} - {P: 10.0 atm, A: 2.62308393e+31, b: -4.90432983, Ea: 2.66288511e+04} - {P: 100.0 atm, A: 7.52696847e+07, b: 2.18755118, Ea: 2.11806343e+04} - {P: 1000.0 atm, A: 5.13036351e-26, b: 11.8543113, Ea: 9401.1542} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OOH1-2 + O2 <=> C5H10OOH1-2O2 # Reaction 3334 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J - equation: C5H10OOH1-3 + O2 <=> C5H10OOH1-3O2 # Reaction 3335 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH1-4 + O2 <=> C5H10OOH1-4O2 # Reaction 3336 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH1-5 + O2 <=> C5H10OOH1-5O2 # Reaction 3337 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH2-1 + O2 <=> C5H10OOH2-1O2 # Reaction 3338 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH2-3 + O2 <=> C5H10OOH2-3O2 # Reaction 3339 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH2-4 + O2 <=> C5H10OOH2-4O2 # Reaction 3340 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH2-5 + O2 <=> C5H10OOH2-5O2 # Reaction 3341 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH3-1 + O2 <=> C5H10OOH3-1O2 # Reaction 3342 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H10OOH3-2 + O2 <=> C5H10OOH3-2O2 # Reaction 3343 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: A-FACTOR MULTIPLIED BY 0.45 BASED ON THEORETICAL RESULTS FROM C. F. GOLDSMITH, W. H. GREEN, S. J' - equation: C5H11-1 + O2 <=> C5H10-1 + HO2 # Reaction 3344 rate-constant: {A: 0.837, b: 3.59, Ea: 1.196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY - equation: C5H11-2 + O2 <=> C5H10-1 + HO2 # Reaction 3345 rate-constant: {A: 0.535, b: 3.71, Ea: 9322.0} note: '\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY' - equation: C5H11-2 + O2 <=> C5H10-2 + HO2 # Reaction 3346 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY' - equation: C5H11-3 + O2 <=> C5H10-2 + HO2 # Reaction 3347 rate-constant: {A: 2.14, b: 3.71, Ea: 9322.0} note: '\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY' - equation: C5H10OOH1-2O2 <=> C5H92-1OOH + HO2 # Reaction 3348 rate-constant: {A: 5.14e+09, b: 1.01, Ea: 2.9362e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>ALKENEKHP+HO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2 - equation: C5H10OOH1-3O2 <=> C5H92-1OOH + HO2 # Reaction 3349 rate-constant: {A: 3.6e+10, b: 0.73, Ea: 2.9883e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH1-3O2 <=> C5H92-5OOH + HO2 # Reaction 3350 rate-constant: {A: 3.6e+10, b: 0.73, Ea: 2.9883e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH1-4O2 <=> C5H91-5OOH + HO2 # Reaction 3351 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH1-4O2 <=> C5H92-5OOH + HO2 # Reaction 3352 rate-constant: {A: 5.14e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH1-5O2 <=> C5H91-5OOH + HO2 # Reaction 3353 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH2-3O2 <=> C5H92-4OOH + HO2 # Reaction 3354 rate-constant: {A: 3.6e+10, b: 0.73, Ea: 2.9883e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH2-4O2 <=> C5H92-4OOH + HO2 # Reaction 3355 rate-constant: {A: 5.14e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH2-4O2 <=> C5H91-4OOH + HO2 # Reaction 3356 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH2-5O2 <=> C5H91-4OOH + HO2 # Reaction 3357 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH3-1O2 <=> C5H91-3OOH + HO2 # Reaction 3358 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H10OOH3-2O2 <=> C5H91-3OOH + HO2 # Reaction 3359 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: ANALOGY TO REACTION CLASS RO2<=>E+HO2' - equation: C5H11-1 <=> C5H11-2 # Reaction 3360 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.62263833e+49, b: -12.5518596, Ea: 3.18498544e+04} - {P: 0.1 atm, A: 2.23486939e+42, b: -9.97146997, Ea: 3.08239444e+04} - {P: 1.0 atm, A: 4.40117168e+30, b: -6.17550717, Ea: 2.750916e+04} - {P: 10.0 atm, A: 1.58397732e+21, b: -3.16615628, Ea: 2.45145277e+04} - {P: 100.0 atm, A: 1.14523654e+13, b: -0.62220181, Ea: 2.15933395e+04} - {P: 1000.0 atm, A: 1.03088518e+04, b: 2.1388495, Ea: 1.7861913e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H11-1 <=> C5H11-3 # Reaction 3361 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.72625333e+64, b: -17.8109177, Ea: 4.70811527e+04} - {P: 0.1 atm, A: 1.43786692e+63, b: -16.685083, Ea: 5.01399065e+04} - {P: 1.0 atm, A: 5.21715174e+50, b: -12.3616112, Ea: 4.83363909e+04} - {P: 10.0 atm, A: 5.37298348e+35, b: -7.45718701, Ea: 4.44072166e+04} - {P: 100.0 atm, A: 4.18985715e+21, b: -2.99173229, Ea: 3.97351187e+04} - {P: 1000.0 atm, A: 1.41502015e+06, b: 1.75170371, Ea: 3.35056493e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 <=> C5H11-3 # Reaction 3362 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.21519503e+68, b: -18.7058886, Ea: 5.13015175e+04} - {P: 0.1 atm, A: 1.35098686e+67, b: -17.7482182, Ea: 5.44066026e+04} - {P: 1.0 atm, A: 1.27709277e+57, b: -14.1284693, Ea: 5.36589143e+04} - {P: 10.0 atm, A: 6.243165e+39, b: -8.48467067, Ea: 4.89248001e+04} - {P: 100.0 atm, A: 1.00761531e+25, b: -3.80244889, Ea: 4.40153159e+04} - {P: 1000.0 atm, A: 7.1786652e+09, b: 0.843429053, Ea: 3.79281078e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OOH1-2O2 <=> C5H93-1,2OOH # Reaction 3363 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>POOH ___________________________________________________________________________________________________________ \Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H10OOH1-2O2 <=> C5H92-4,5OOH # Reaction 3364 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-2O2 <=> C5H91-4,5OOH # Reaction 3365 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-3O2 <=> C5H92-1,3OOH # Reaction 3366 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: JB 13 / 05 / 2016 !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-3O2 <=> C5H92-3,5OOH # Reaction 3367 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: JB 13 / 05 / 2016 !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-3O2 <=> C5H91-3,5OOH # Reaction 3368 rate-constant: {A: 1.4385e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: JB 13 / 05 / 2016 !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-4O2 <=> C5H92-1,4OOH # Reaction 3369 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-4O2 <=> C5H93-1,4OOH # Reaction 3370 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-4O2 <=> C5H91-2,5OOH # Reaction 3371 rate-constant: {A: 7.29e+08, b: 1.1, Ea: 3.35e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-5O2 <=> C5H92-1,5OOH # Reaction 3372 duplicate: true rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-5O2 <=> C5H92-1,5OOH # Reaction 3373 duplicate: true rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH1-5O2 <=> C5H93-1,5OOH # Reaction 3374 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-1O2 <=> C5H93-1,2OOH # Reaction 3375 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-1O2 <=> C5H92-4,5OOH # Reaction 3376 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-1O2 <=> C5H91-4,5OOH # Reaction 3377 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-3O2 <=> C5H91-2,3OOH # Reaction 3378 rate-constant: {A: 1.4385e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: JB 13 / 05 / 2016 !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-3O2 <=> C5H92-3,4OOH # Reaction 3379 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: JB 13 / 05 / 2016 !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-3O2 <=> C5H91-3,4OOH # Reaction 3380 rate-constant: {A: 1.4385e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: JB 13 / 05 / 2016 !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-4O2 <=> C5H91-2,4OOH # Reaction 3381 duplicate: true rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-4O2 <=> C5H91-2,4OOH # Reaction 3382 duplicate: true rate-constant: {A: 7.29e+08, b: 1.1, Ea: 3.35e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-4O2 <=> C5H93-2,4OOH # Reaction 3383 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-5O2 <=> C5H91-2,5OOH # Reaction 3384 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-5O2 <=> C5H93-1,4OOH # Reaction 3385 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH2-5O2 <=> C5H92-1,4OOH # Reaction 3386 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH3-1O2 <=> C5H92-1,3OOH # Reaction 3387 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH3-1O2 <=> C5H92-3,5OOH # Reaction 3388 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH3-1O2 <=> C5H91-3,5OOH # Reaction 3389 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH3-2O2 <=> C5H91-2,3OOH # Reaction 3390 rate-constant: {A: 7.29e+08, b: 1.1, Ea: 3.35e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH3-2O2 <=> C5H92-3,4OOH # Reaction 3391 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10OOH3-2O2 <=> C5H91-3,4OOH # Reaction 3392 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11-1 + O2 <=> C5H11O2-1 # Reaction 3393 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: WARNING - equation: C5H11-2 + O2 <=> C5H11O2-2 # Reaction 3394 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: WARNING' - equation: C5H11-3 + O2 <=> C5H11O2-3 # Reaction 3395 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: WARNING' - equation: C5H10OOH1-2O2 <=> NC5KET12 + OH # Reaction 3396 rate-constant: {A: 2.441e+07, b: 1.6, Ea: 2.79e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>KHP+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING - equation: C5H10OOH1-3O2 <=> NC5KET13 + OH # Reaction 3397 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH1-4O2 <=> NC5KET14 + OH # Reaction 3398 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH1-5O2 <=> NC5KET15 + OH # Reaction 3399 rate-constant: {A: 1115.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH2-1O2 <=> NC5KET21 + OH # Reaction 3400 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH2-3O2 <=> NC5KET23 + OH # Reaction 3401 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH2-4O2 <=> NC5KET24 + OH # Reaction 3402 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH2-5O2 <=> NC5KET25 + OH # Reaction 3403 rate-constant: {A: 376.8, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH3-1O2 <=> NC5KET31 + OH # Reaction 3404 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H10OOH3-2O2 <=> NC5KET32 + OH # Reaction 3405 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H11-1 + HO2 <=> C5H11O-1 + OH # Reaction 3406 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 - equation: C5H11-2 + HO2 <=> C5H11O-2 + OH # Reaction 3407 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-3 + HO2 <=> C5H11O-3 + OH # Reaction 3408 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-1 + CH3O2 <=> C5H11O-1 + CH3O # Reaction 3409 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-2 + CH3O2 <=> C5H11O-2 + CH3O # Reaction 3410 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-3 + CH3O2 <=> C5H11O-3 + CH3O # Reaction 3411 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-1 + C5H11O2-1 <=> C5H11O-1 + C5H11O-1 # Reaction 3412 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-1 + C5H11O2-2 <=> C5H11O-1 + C5H11O-2 # Reaction 3413 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-1 + C5H11O2-3 <=> C5H11O-1 + C5H11O-3 # Reaction 3414 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-2 + C5H11O2-1 <=> C5H11O-2 + C5H11O-1 # Reaction 3415 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-2 + C5H11O2-2 <=> C5H11O-2 + C5H11O-2 # Reaction 3416 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-2 + C5H11O2-3 <=> C5H11O-2 + C5H11O-3 # Reaction 3417 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-3 + C5H11O2-1 <=> C5H11O-3 + C5H11O-1 # Reaction 3418 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-3 + C5H11O2-2 <=> C5H11O-3 + C5H11O-2 # Reaction 3419 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H11-3 + C5H11O2-3 <=> C5H11O-3 + C5H11O-3 # Reaction 3420 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2' - equation: C5H10OOH1-3O2 + C5H10OOH1-3O2 => NC5KET31 + C5H10OOH1-3OH + O2 # Reaction 3421 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH+O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. - equation: C5H10OOH1-3O2 + C5H10OOH2-4O2 => NC5KET31 + C5H10OOH2-4OH + O2 # Reaction 3422 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH1-3O2 + C5H10OOH2-4O2 => NC5KET24 + C5H10OOH1-3OH + O2 # Reaction 3423 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH1-3O2 + C5H10OOH3-1O2 => NC5KET31 + C5H10OOH3-1OH + O2 # Reaction 3424 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH1-3O2 + C5H10OOH3-1O2 => NC5KET13 + C5H10OOH1-3OH + O2 # Reaction 3425 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH2-4O2 + C5H10OOH2-4O2 => NC5KET24 + C5H10OOH2-4OH + O2 # Reaction 3426 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH2-4O2 + C5H10OOH3-1O2 => NC5KET24 + C5H10OOH3-1OH + O2 # Reaction 3427 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH2-4O2 + C5H10OOH3-1O2 => NC5KET13 + C5H10OOH2-4OH + O2 # Reaction 3428 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H10OOH3-1O2 + C5H10OOH3-1O2 => NC5KET13 + C5H10OOH3-1OH + O2 # Reaction 3429 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC.' - equation: C5H11O2-1 <=> C5H10OOH1-2 # Reaction 3430 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING - equation: C5H11O2-1 <=> C5H10OOH1-3 # Reaction 3431 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-1 <=> C5H10OOH1-4 # Reaction 3432 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-1 <=> C5H10OOH1-5 # Reaction 3433 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-2 <=> C5H10OOH2-1 # Reaction 3434 rate-constant: {A: 7.29e+08, b: 1.1, Ea: 3.35e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-2 <=> C5H10OOH2-3 # Reaction 3435 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-2 <=> C5H10OOH2-4 # Reaction 3436 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.95e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-2 <=> C5H10OOH2-5 # Reaction 3437 rate-constant: {A: 6.17e+05, b: 1.5, Ea: 2.0e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-3 <=> C5H10OOH3-1 # Reaction 3438 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-3 <=> C5H10OOH3-2 # Reaction 3439 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H91-3,4OOH => C3KET12 + C2H4 + OH # Reaction 3440 rate-constant: {A: 3.096e+18, b: -1.73, Ea: 2.682e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H91-3,5OOH => C3KET13 + C2H4 + OH # Reaction 3441 rate-constant: {A: 3.096e+18, b: -1.73, Ea: 2.682e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H91-4,5OOH => AC3H5OOH + C2H4 + HO2 # Reaction 3442 rate-constant: {A: 6.86e+13, b: 0.1, Ea: 2.9e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-1,4OOH => AC3H5OOH + CH3CHO + OH # Reaction 3443 rate-constant: {A: 2.41e+10, b: 1.02, Ea: 2.82e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-1,5OOH <=> AC3H5OOH + C2H4O2H # Reaction 3444 rate-constant: {A: 2.41e+10, b: 1.02, Ea: 2.82e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-4,5OOH => HO2CH2CHO + C3H6 + OH # Reaction 3445 rate-constant: {A: 1.18e+09, b: 1.2, Ea: 2.27e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H93-1,4OOH => CH2O + C4H71-3OOH + OH # Reaction 3446 rate-constant: {A: 9.1e+08, b: 1.4, Ea: 2.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H93-1,5OOH => CH2O + C4H71-4OOH + OH # Reaction 3447 rate-constant: {A: 1.82e+09, b: 1.4, Ea: 2.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11O2-1 <=> PC4H9CHO + OH # Reaction 3448 rate-constant: {A: 1.984e+09, b: 1.2, Ea: 3.97e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING - equation: C5H11O2-2 <=> NC3H7COCH3 + OH # Reaction 3449 rate-constant: {A: 5.3e+09, b: 1.0, Ea: 3.85e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: C5H11O2-3 <=> C2H5COC2H5 + OH # Reaction 3450 rate-constant: {A: 5.3e+09, b: 1.0, Ea: 3.85e+04} note: '\Author: JB !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN, J. PHYS. CHEM. A, 114, 2010, 5689-5701 !\Comment: WARNING' - equation: NC5KET12 <=> NC5KET12O + OH # Reaction 3451 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NC5KET13 <=> NC5KET13O + OH # Reaction 3452 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET14 <=> NC5KET14O + OH # Reaction 3453 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET15 <=> NC5KET15O + OH # Reaction 3454 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET21 <=> NC5KET21O + OH # Reaction 3455 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET23 <=> NC5KET23O + OH # Reaction 3456 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET24 <=> NC5KET24O + OH # Reaction 3457 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET25 <=> NC5KET25O + OH # Reaction 3458 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET31 <=> NC5KET31O + OH # Reaction 3459 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5KET32 <=> NC5KET32O + OH # Reaction 3460 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11O2-1 <=> C5H10-1 + HO2 # Reaction 3461 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: WARNING - equation: C5H11O2-2 <=> C5H10-1 + HO2 # Reaction 3462 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: WARNING' - equation: C5H11O2-2 <=> C5H10-2 + HO2 # Reaction 3463 rate-constant: {A: 5.14e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: WARNING' - equation: C5H11O2-3 <=> C5H10-2 + HO2 # Reaction 3464 rate-constant: {A: 7.2e+10, b: 0.73, Ea: 3.0883e+04} note: '\Author: JB !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN, J. PHYS. CHEM. A, 115, 2011, 13425-13442 !\Comment: WARNING' - equation: C5H10-1 + HO2 <=> C5H10O1-2 + OH # Reaction 3465 rate-constant: {A: 2.73e+21, b: -2.51, Ea: 2.7857e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENE+HO2<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING - equation: C5H10-2 + HO2 <=> C5H10O2-3 + OH # Reaction 3466 rate-constant: {A: 8.37e+20, b: -2.28314, Ea: 2.2838e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: NC5KET12O <=> NC3H7CHO + HCO # Reaction 3467 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING - equation: NC5KET13O <=> C2H5CHO + CH2CHO # Reaction 3468 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET14O <=> CH3CHO + CH2CH2CHO # Reaction 3469 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET15O <=> CH2O + C3H6CHO-3 # Reaction 3470 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET21O <=> CH2O + NC3H7CO # Reaction 3471 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET23O <=> C2H5CHO + CH3CO # Reaction 3472 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET24O <=> CH3CHO + CH3COCH2 # Reaction 3473 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET25O <=> CH2O + CH2CH2COCH3 # Reaction 3474 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET31O <=> C2H5COCH2 + CH2O # Reaction 3475 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET32O <=> CH3CHO + C2H5CO # Reaction 3476 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: NC5KET13 <=> NC5CYCPER13 # Reaction 3477 rate-constant: {A: 2.1e+08, b: 0.0, Ea: 2.8e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_KORCEK ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 !\Comment: WARNING - equation: NC5KET24 <=> NC5CYCPER24 # Reaction 3478 rate-constant: {A: 2.1e+08, b: 0.0, Ea: 2.8e+04} note: '\Author: JB !\Ref: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 !\Comment: WARNING' - equation: NC5KET31 <=> NC5CYCPER31 # Reaction 3479 rate-constant: {A: 2.1e+08, b: 0.0, Ea: 2.8e+04} note: '\Author: JB !\Ref: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 !\Comment: WARNING' - equation: NC5CYCPER13 <=> HOCHO + C2H5COCH3 # Reaction 3480 rate-constant: {A: 3.4e+13, b: 0.0, Ea: 3.44e+04} note: '\Author: JB !\Ref: A. JALAN ET AL., J. AM. CHEM. SOC., 2013, 135, 11100-11114 !\Comment: WARNING' - equation: NC5CYCPER13 <=> CH3COOH + C2H5CHO # Reaction 3481 rate-constant: {A: 3.7e+13, b: 0.0, Ea: 3.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5CYCPER24 <=> CH3COOH + CH3COCH3 # Reaction 3482 rate-constant: {A: 3.4e+13, b: 0.0, Ea: 3.44e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5CYCPER31 <=> C2H5COOH + CH3CHO # Reaction 3483 rate-constant: {A: 3.4e+13, b: 0.0, Ea: 3.44e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-1 + CH3O2 => C5H11O-1 + CH3O + O2 # Reaction 3484 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD - equation: C5H11O2-2 + CH3O2 => C5H11O-2 + CH3O + O2 # Reaction 3485 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-3 + CH3O2 => C5H11O-3 + CH3O + O2 # Reaction 3486 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-1 + C5H11O2-1 => C5H11O-1 + C5H11O-1 + O2 # Reaction 3487 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-1 + C5H11O2-2 => C5H11O-1 + C5H11O-2 + O2 # Reaction 3488 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-1 + C5H11O2-3 => C5H11O-1 + C5H11O-3 + O2 # Reaction 3489 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-2 + C5H11O2-2 => C5H11O-2 + C5H11O-2 + O2 # Reaction 3490 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-2 + C5H11O2-3 => C5H11O-2 + C5H11O-3 + O2 # Reaction 3491 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-3 + C5H11O2-3 => C5H11O-3 + C5H11O-3 + O2 # Reaction 3492 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-1 + CH3O2 => PC4H9CHO + CH3OH + O2 # Reaction 3493 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-1 + CH3O2 => NC5H11OH + CH2O + O2 # Reaction 3494 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-2 + CH3O2 => NC3H7COCH3 + CH3OH + O2 # Reaction 3495 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-3 + CH3O2 => C2H5COC2H5 + CH3OH + O2 # Reaction 3496 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-1 + C2H5O2 => PC4H9CHO + C2H5OH + O2 # Reaction 3497 rate-constant: {A: 3.5e+15, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-1 + C2H5O2 => NC5H11OH + CH3CHO + O2 # Reaction 3498 rate-constant: {A: 3.5e+15, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-2 + C2H5O2 => NC3H7COCH3 + C2H5OH + O2 # Reaction 3499 rate-constant: {A: 3.5e+15, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-3 + C2H5O2 => C2H5COC2H5 + C2H5OH + O2 # Reaction 3500 rate-constant: {A: 3.5e+15, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H11O2-1 + C5H11O2-1 => PC4H9CHO + NC5H11OH + O2 # Reaction 3501 rate-constant: {A: 3.5e+15, b: -1.61, Ea: 1860.0} note: '\Author: JB !\Ref: WARNING !\Comment: SAME RATE CONSTANT AS CH3O2+CH3O2=>CH3O+CH3O+O2 WHICH IS REFERENCED AS P. D. LIGHTFOOT, P. ROUSSEL, F. CARALP, R. LESCLAUX, J. CHEM. SOC. FARAD' - equation: C5H10OOH1-3OH => CH2O + SC4H8OH-1 + OH # Reaction 3502 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: OHQOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 !\Comment: ASSUMED TO BE THE SAME AS SIMPLE FISSION OF O-O BOND - equation: C5H10OOH2-4OH => CH3CHO + C3H6OH2-1 + OH # Reaction 3503 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: JB !\Ref: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 !\Comment: ASSUMED TO BE THE SAME AS SIMPLE FISSION OF O-O BOND' - equation: C5H10OOH3-1OH => C2H5CHO + PC2H4OH + OH # Reaction 3504 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: JB !\Ref: H. J. CURRAN, P. GAFFURI, W. J. PITZ, C. K. WESTBROOK, COMBUST. FLAME, 1998, 114, 149-177 !\Comment: ASSUMED TO BE THE SAME AS SIMPLE FISSION OF O-O BOND' - equation: NC5KET13 + OH => NC5DIONE13 + OH + H2O # Reaction 3505 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: DIONE+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB !\Ref: ESTIMATED TO BE 1E+12 PER H-ATOM BY JB !\Comment: ONLY ABSTRACTIONS BY OH ARE CONSIDERED FOR NOW AS THIS IS EXPECTED TO BE THE DOMINANT ABSTRACTOR ATLOW - equation: NC5KET24 + OH => NC5DIONE24 + OH + H2O # Reaction 3506 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: JB !\Ref: ESTIMATED TO BE 1E+12 PER H-ATOM BY JB !\Comment: ONLY ABSTRACTIONS BY OH ARE CONSIDERED FOR NOW AS THIS IS EXPECTED TO BE THE DOMINANT ABSTRACTOR ATLOW' - equation: NC5KET31 + OH => NC5DIONE13 + OH + H2O # Reaction 3507 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: JB !\Ref: ESTIMATED TO BE 1E+12 PER H-ATOM BY JB !\Comment: ONLY ABSTRACTIONS BY OH ARE CONSIDERED FOR NOW AS THIS IS EXPECTED TO BE THE DOMINANT ABSTRACTOR ATLOW' - equation: C5H91-2,3OOH <=> C5H91-3OOH + HO2 # Reaction 3508 rate-constant: {A: 2.21e+12, b: 0.23, Ea: 1.56e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>ALKENEKHP+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H91-2,4OOH <=> C5H91-4OOH + HO2 # Reaction 3509 rate-constant: {A: 2.21e+12, b: 0.23, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H91-2,5OOH <=> C5H91-5OOH + HO2 # Reaction 3510 rate-constant: {A: 2.21e+12, b: 0.23, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-1,3OOH <=> C5H91-3OOH + HO2 # Reaction 3511 rate-constant: {A: 1.04e+10, b: 0.94, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-1,3OOH <=> C5H92-1OOH + HO2 # Reaction 3512 rate-constant: {A: 4.066e+10, b: 0.678, Ea: 1.5034e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-1,4OOH <=> C5H91-4OOH + HO2 # Reaction 3513 rate-constant: {A: 1.04e+10, b: 0.94, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-1,5OOH <=> C5H91-5OOH + HO2 # Reaction 3514 rate-constant: {A: 1.04e+10, b: 0.94, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-3,4OOH <=> C5H92-4OOH + HO2 # Reaction 3515 rate-constant: {A: 4.066e+10, b: 0.678, Ea: 1.5034e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-3,5OOH <=> C5H92-5OOH + HO2 # Reaction 3516 rate-constant: {A: 4.066e+10, b: 0.678, Ea: 1.5034e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H93-1,2OOH <=> C5H92-1OOH + HO2 # Reaction 3517 rate-constant: {A: 4.543e+10, b: 0.751, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H93-1,4OOH <=> C5H92-5OOH + HO2 # Reaction 3518 rate-constant: {A: 4.543e+10, b: 0.751, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H93-2,4OOH <=> C5H92-4OOH + HO2 # Reaction 3519 rate-constant: {A: 9.086e+10, b: 0.751, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H91-2,3OOH <=> C5H9O1-2OOH-3 + OH # Reaction 3520 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>CETH-OOH+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-2,3OOH <=> C5H9O1-3OOH-2 + OH # Reaction 3521 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.737268e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2,4OOH <=> C5H9O1-2OOH-4 + OH # Reaction 3522 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2,4OOH <=> C5H9O1-4OOH-2 + OH # Reaction 3523 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 2148.36} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2,5OOH <=> C5H9O1-2OOH-5 + OH # Reaction 3524 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2,5OOH <=> C5H9O1-5OOH-2 + OH # Reaction 3525 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.195802e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3,4OOH <=> C5H9O1-3OOH-4 + OH # Reaction 3526 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.733468e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3,4OOH <=> C5H9O1-4OOH-3 + OH # Reaction 3527 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.157354e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3,5OOH <=> C5H9O1-3OOH-5 + OH # Reaction 3528 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.733468e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3,5OOH <=> C5H9O1-5OOH-3 + OH # Reaction 3529 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.191702e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4,5OOH <=> C5H9O1-4OOH-5 + OH # Reaction 3530 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.157354e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4,5OOH <=> C5H9O1-5OOH-2 + OH # Reaction 3531 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.191702e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1,3OOH <=> C5H9O1-2OOH-3 + OH # Reaction 3532 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071352e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1,3OOH <=> C5H9O2-3OOH-1 + OH # Reaction 3533 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1,4OOH <=> C5H9O1-2OOH-4 + OH # Reaction 3534 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071352e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1,4OOH <=> C5H9O2-4OOH-1 + OH # Reaction 3535 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.732312e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1,5OOH <=> C5H9O1-2OOH-5 + OH # Reaction 3536 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071473e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1,5OOH <=> C5H9O1-4OOH-5 + OH # Reaction 3537 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.006874e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3,4OOH <=> C5H9O2-3OOH-4 + OH # Reaction 3538 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3,4OOH <=> C5H9O2-4OOH-3 + OH # Reaction 3539 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.732388e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3,5OOH <=> C5H9O2-3OOH-5 + OH # Reaction 3540 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3,5OOH <=> C5H9O1-4OOH-3 + OH # Reaction 3541 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.00676e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-4,5OOH <=> C5H9O2-4OOH-1 + OH # Reaction 3542 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.761268e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-4,5OOH <=> C5H9O1-4OOH-2 + OH # Reaction 3543 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.050194e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H93-1,2OOH <=> C5H9O1-3OOH-2 + OH # Reaction 3544 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.633072e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H93-1,2OOH <=> C5H9O2-3OOH-1 + OH # Reaction 3545 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H93-1,4OOH <=> C5H9O1-3OOH-4 + OH # Reaction 3546 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.633072e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H93-1,4OOH <=> C5H9O2-3OOH-5 + OH # Reaction 3547 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H93-1,5OOH <=> C5H9O1-3OOH-5 + OH # Reaction 3548 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.662028e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H93-2,4OOH <=> C5H9O2-3OOH-4 + OH # Reaction 3549 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270142e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9O1-2OOH-3 => C2H5CHO + CH2CHO + OH # Reaction 3550 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH-OOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9O1-3OOH-2 => C2H5CHO + CH2CHO + OH # Reaction 3551 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-3OOH-2 => CH2O + C3H6CHO-1 + OH # Reaction 3552 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-2OOH-4 => CH3CHO + C3H5O + OH # Reaction 3553 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-4OOH-2 => CH2O + C3H6CHO-2 + OH # Reaction 3554 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-4OOH-2 => C3H6 + OCH2CHO + OH # Reaction 3555 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-2OOH-5 <=> C5H9O1-2O-5 + OH # Reaction 3556 rate-constant: {A: 4.151e+19, b: -1.31, Ea: 4.57e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-5OOH-2 => CH2O + C3H6CHO-3 + OH # Reaction 3557 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-5OOH-2 => C2H4 + CH2OCH2CHO + OH # Reaction 3558 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-3OOH-4 => CH3CHO + CH2CH2CHO + OH # Reaction 3559 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-4OOH-3 => C2H4 + C2H4OCHO + OH # Reaction 3560 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-3OOH-5 => CH2O + C4H7O1-4 + OH # Reaction 3561 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-5OOH-3 <=> CH2CH2OCH2CH2CHO + OH # Reaction 3562 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O1-4OOH-5 => CH2O + C3H6CHO-3 + OH # Reaction 3563 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O2-3OOH-1 => CH2O + C3H6CHO-1 + OH # Reaction 3564 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O2-4OOH-1 => CH2O + C3H6CHO-2 + OH # Reaction 3565 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O2-4OOH-3 => CH3CHO + CH3CHCHO + OH # Reaction 3566 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9O2-3OOH-5 => CH2O + C4H71-O + OH # Reaction 3567 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-2 + OH => CH2CO + NC3H7 + H2O # Reaction 3568 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H10O1-3 + OH => C2H4 + C2H5CO + H2O # Reaction 3569 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-4 + OH => CH3COCH2 + C2H4 + H2O # Reaction 3570 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-5 + OH => CH2CH2CHO + C2H4 + H2O # Reaction 3571 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-3 + OH => CH3CHCO + C2H5 + H2O # Reaction 3572 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-4 + OH => CH3CO + C3H6 + H2O # Reaction 3573 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-2 + OH => C2H3CHO + C2H5 + H2O # Reaction 3574 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-3 + OH => HCO + C4H8-1 + H2O # Reaction 3575 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-4 + OH => CH2CHO + C3H6 + H2O # Reaction 3576 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-5 + OH => CH2O + C4H71-3 + H2O # Reaction 3577 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-3 + OH => C2H3COCH3 + CH3 + H2O # Reaction 3578 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-4 + OH => CH3CHO + C3H5-S + H2O # Reaction 3579 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-2 + HO2 => CH2CO + NC3H7 + H2O2 # Reaction 3580 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-3 + HO2 => C2H4 + C2H5CO + H2O2 # Reaction 3581 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-4 + HO2 => CH3COCH2 + C2H4 + H2O2 # Reaction 3582 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-5 + HO2 => CH2CH2CHO + C2H4 + H2O2 # Reaction 3583 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-3 + HO2 => CH3CHCO + C2H5 + H2O2 # Reaction 3584 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-4 + HO2 => CH3CO + C3H6 + H2O2 # Reaction 3585 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-2 + HO2 => C2H3CHO + C2H5 + H2O2 # Reaction 3586 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-3 + HO2 => HCO + C4H8-1 + H2O2 # Reaction 3587 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-4 + HO2 => CH2CHO + C3H6 + H2O2 # Reaction 3588 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O1-5 + HO2 => CH2O + C4H71-3 + H2O2 # Reaction 3589 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-3 + HO2 => C2H3COCH3 + CH3 + H2O2 # Reaction 3590 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10O2-4 + HO2 => CH3CHO + C3H5-S + H2O2 # Reaction 3591 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: OCH2CHO <=> CH2O + HCO # Reaction 3592 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: CH2OCH2CHO <=> CH2O + CH2CHO # Reaction 3593 rate-constant: {A: 1.6e+13, b: 0.0, Ea: 2.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH2CH2OCH2CH2CHO => CH2O + C2H4 + CH2CHO # Reaction 3594 rate-constant: {A: 1.6e+13, b: 0.0, Ea: 2.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5DIONE13 + OH => CH3CHCO + CH2CHO + H2O # Reaction 3595 rate-constant: {A: 236.0, b: 3.15, Ea: 3050.0} note: '\Author: JB !\Ref: PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 !\Comment: H-ATOM ABSTRACTION FOLLOWED BY BETA-SCISSION' - equation: NC5DIONE24 + OH => CH2CO + CH3COCH2 + H2O # Reaction 3596 rate-constant: {A: 1.72e+05, b: 2.4, Ea: 815.0} note: '\Author: JB !\Ref: PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 !\Comment: H-ATOM ABSTRACTION FOLLOWED BY BETA-SCISSION' - equation: C5H11O2H-1 <=> C5H11O-1 + OH # Reaction 3597 rate-constant: {A: 7.303e+18, b: -0.89, Ea: 4.563e+04} note: |- =========================================================================================================== \SUBSPECIES: C5H11O2H-1C5H11O2H-2\C5H11O2H-3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: JB !\Ref: ESTIMATED BY JB BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY !\Comment: WARNING - equation: C5H11O2H-2 <=> C5H11O-2 + OH # Reaction 3598 rate-constant: {A: 4.232e+20, b: -1.4, Ea: 4.575e+04} note: '\Author: JB !\Ref: ESTIMATED BY JB BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY !\Comment: WARNING' - equation: C5H11O2H-3 <=> C5H11O-3 + OH # Reaction 3599 rate-constant: {A: 1.422e+20, b: -1.34, Ea: 4.569e+04} note: '\Author: JB !\Ref: ESTIMATED BY JB BY USING REVERSE OF CH3O2H<=>CH3O+OH FOR REVERSE OF THIS REACTION AND DERIVING FORWARD FROM THERMOCHEMISTRY !\Comment: WARNING' - equation: C5H11O2H-1 + OH => PC4H9CHO + H2O + OH # Reaction 3600 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTIONLUMPED ___________________________________________________________________________________________________________ \Author: JB !\Ref: ESTIMATED TO BE 1E+12 PER H-ATOM BY JB !\Comment: ONLY ABSTRACTIONS BY OH ARE CONSIDERED FOR NOW AS THIS IS EXPECTED TO BE THE DOMINANT ABSTRACTOR ATLOW - equation: C5H11O2H-2 + OH => NC3H7COCH3 + H2O + OH # Reaction 3601 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: JB !\Ref: ESTIMATED TO BE 1E+12 PER H-ATOM BY JB !\Comment: ONLY ABSTRACTIONS BY OH ARE CONSIDERED FOR NOW AS THIS IS EXPECTED TO BE THE DOMINANT ABSTRACTOR ATLOW' - equation: C5H11O2H-3 + OH => C2H5COC2H5 + H2O + OH # Reaction 3602 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: JB !\Ref: ESTIMATED TO BE 1E+12 PER H-ATOM BY JB !\Comment: ONLY ABSTRACTIONS BY OH ARE CONSIDERED FOR NOW AS THIS IS EXPECTED TO BE THE DOMINANT ABSTRACTOR ATLOW' - equation: C5H11O2H-1 + O2 <=> C5H11O2-1 + HO2 # Reaction 3603 rate-constant: {A: 3.746e+13, b: -0.791, Ea: 3.362e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H11O2H-2 + O2 <=> C5H11O2-2 + HO2 # Reaction 3604 rate-constant: {A: 4.38e+13, b: -0.812, Ea: 3.364e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11O2H-3 + O2 <=> C5H11O2-3 + HO2 # Reaction 3605 rate-constant: {A: 4.38e+13, b: -0.812, Ea: 3.364e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11O2H-1 + HO2 <=> C5H11O2-1 + H2O2 # Reaction 3606 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11O2H-2 + HO2 <=> C5H11O2-2 + H2O2 # Reaction 3607 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H11O2H-3 + HO2 <=> C5H11O2-3 + H2O2 # Reaction 3608 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH2O + PC4H9 <=> C5H11O-1 # Reaction 3609 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 3457.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING - equation: CH3CHO + NC3H7 <=> C5H11O-2 # Reaction 3610 rate-constant: {A: 3.33e+10, b: 0.0, Ea: 6397.0} note: '\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C2H5 + C2H5CHO <=> C5H11O-3 # Reaction 3611 rate-constant: {A: 1.67e+10, b: 0.0, Ea: 6193.0} note: '\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: AC5H10OOH-A <=> A-AC5H10O + OH # Reaction 3612 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73423e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C5H11O2H-1C5H11O2H-2\C5H11O2H-3 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC5H12 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: IC5H12 \MECHCOMMENTS: \MISC REACTION ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: WARNING !\Comment: WARNING - equation: AC5H10OOH-B <=> A-BC5H10O + OH # Reaction 3613 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.12955e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10OOH-C <=> A-CC5H10O + OH # Reaction 3614 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.601152e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10OOH-D <=> A-DC5H10O + OH # Reaction 3615 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9672.94} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10OOH-A <=> A-BC5H10O + OH # Reaction 3616 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.362303e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10OOH-C <=> B-CC5H10O + OH # Reaction 3617 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.198523e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10OOH-D <=> B-DC5H10O + OH # Reaction 3618 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.814028e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10OOH-A <=> A-CC5H10O + OH # Reaction 3619 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67259e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10OOH-B <=> B-CC5H10O + OH # Reaction 3620 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.03154e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10OOH-D <=> C-DC5H10O + OH # Reaction 3621 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.23736e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10OOH-A <=> A-DC5H10O + OH # Reaction 3622 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9672.94} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10OOH-B <=> B-DC5H10O + OH # Reaction 3623 rate-constant: {A: 1.27e+12, b: 0.0, Ea: 1.592032e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10OOH-C <=> C-DC5H10O + OH # Reaction 3624 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071473e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 <=> IC3H7 + C2H5 # Reaction 3625 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.07e+95, b: -23.37, Ea: 1.21614e+05} - {P: 0.1 atm, A: 2.8e+90, b: -21.55, Ea: 1.22339e+05} - {P: 1.0 atm, A: 8.58e+79, b: -18.27, Ea: 1.19001e+05} - {P: 2.0 atm, A: 3.96e+75, b: -16.97, Ea: 1.17015e+05} - {P: 5.0 atm, A: 1.41e+69, b: -15.06, Ea: 1.13723e+05} - {P: 10.0 atm, A: 7.29e+63, b: -13.51, Ea: 1.10811e+05} - {P: 20.0 atm, A: 2.46e+58, b: -11.91, Ea: 1.07645e+05} - {P: 50.0 atm, A: 1.55e+51, b: -9.83, Ea: 1.03292e+05} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: JB 7 / 10 / 2013 !\Ref: WARNING !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE - equation: IC5H12 <=> SC4H9 + CH3 # Reaction 3626 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.05e+93, b: -22.64, Ea: 1.21641e+05} - {P: 0.1 atm, A: 1.31e+88, b: -20.89, Ea: 1.22563e+05} - {P: 1.0 atm, A: 6.8e+77, b: -17.67, Ea: 1.1942e+05} - {P: 2.0 atm, A: 3.55e+73, b: -16.39, Ea: 1.17484e+05} - {P: 5.0 atm, A: 1.43e+67, b: -14.49, Ea: 1.14248e+05} - {P: 10.0 atm, A: 7.81e+61, b: -12.94, Ea: 1.11365e+05} - {P: 20.0 atm, A: 2.7e+56, b: -11.35, Ea: 1.08218e+05} - {P: 50.0 atm, A: 1.66e+49, b: -9.26, Ea: 1.03871e+05} note: '\Author: JB 7 / 10 / 2013 !\Ref: WARNING !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE' - equation: IC5H12 <=> IC4H9 + CH3 # Reaction 3627 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.91e+88, b: -21.68, Ea: 1.21666e+05} - {P: 0.1 atm, A: 4.79e+84, b: -20.23, Ea: 1.23421e+05} - {P: 1.0 atm, A: 2.45e+75, b: -17.28, Ea: 1.21108e+05} - {P: 2.0 atm, A: 2.21e+71, b: -16.05, Ea: 1.19391e+05} - {P: 5.0 atm, A: 1.56e+65, b: -14.22, Ea: 1.16397e+05} - {P: 10.0 atm, A: 1.12e+60, b: -12.7, Ea: 1.13651e+05} - {P: 20.0 atm, A: 4.35e+54, b: -11.12, Ea: 1.10591e+05} - {P: 50.0 atm, A: 2.49e+47, b: -9.02, Ea: 1.06282e+05} note: '\Author: 7 / 10 / 2013 !\Ref: WARNING !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE' - equation: IC5H12 <=> AC5H11 + H # Reaction 3628 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.01e+67, b: -16.14, Ea: 1.18712e+05} - {P: 0.1 atm, A: 1.48e+72, b: -16.92, Ea: 1.25626e+05} - {P: 1.0 atm, A: 7.25e+70, b: -16.14, Ea: 1.29319e+05} - {P: 2.0 atm, A: 9.57e+68, b: -15.5, Ea: 1.29394e+05} - {P: 5.0 atm, A: 2.14e+65, b: -14.33, Ea: 1.28592e+05} - {P: 10.0 atm, A: 4.96e+61, b: -13.21, Ea: 1.27269e+05} - {P: 20.0 atm, A: 2.3e+57, b: -11.91, Ea: 1.25334e+05} - {P: 50.0 atm, A: 5.7e+50, b: -9.95, Ea: 1.21933e+05} note: '\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE' - equation: IC5H12 <=> BC5H11 + H # Reaction 3629 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.24e+77, b: -18.65, Ea: 1.20361e+05} - {P: 0.1 atm, A: 1.43e+78, b: -18.53, Ea: 1.25424e+05} - {P: 1.0 atm, A: 2.48e+73, b: -16.81, Ea: 1.26657e+05} - {P: 2.0 atm, A: 3.39e+70, b: -15.9, Ea: 1.25951e+05} - {P: 5.0 atm, A: 4.9e+65, b: -14.41, Ea: 1.24153e+05} - {P: 10.0 atm, A: 1.95e+61, b: -13.09, Ea: 1.2215e+05} - {P: 20.0 atm, A: 2.31e+56, b: -11.63, Ea: 1.19644e+05} - {P: 50.0 atm, A: 2.03e+49, b: -9.56, Ea: 1.15729e+05} note: '\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE' - equation: IC5H12 <=> CC5H11 + H # Reaction 3630 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.61e+73, b: -17.85, Ea: 1.19817e+05} - {P: 0.1 atm, A: 1.22e+76, b: -18.05, Ea: 1.25581e+05} - {P: 1.0 atm, A: 3.07e+72, b: -16.65, Ea: 1.27663e+05} - {P: 2.0 atm, A: 8.79e+69, b: -15.82, Ea: 1.27218e+05} - {P: 5.0 atm, A: 3.06e+65, b: -14.44, Ea: 1.25747e+05} - {P: 10.0 atm, A: 2.11e+61, b: -13.18, Ea: 1.23961e+05} - {P: 20.0 atm, A: 3.77e+56, b: -11.76, Ea: 1.21634e+05} - {P: 50.0 atm, A: 4.4e+49, b: -9.73, Ea: 1.17871e+05} note: '\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE' - equation: IC5H12 <=> DC5H11 + H # Reaction 3631 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.96e+67, b: -16.35, Ea: 1.18712e+05} - {P: 0.1 atm, A: 1.48e+72, b: -17.13, Ea: 1.25626e+05} - {P: 1.0 atm, A: 7.21e+70, b: -16.36, Ea: 1.29319e+05} - {P: 2.0 atm, A: 9.51e+68, b: -15.71, Ea: 1.29394e+05} - {P: 5.0 atm, A: 2.13e+65, b: -14.55, Ea: 1.28592e+05} - {P: 10.0 atm, A: 4.94e+61, b: -13.43, Ea: 1.27269e+05} - {P: 20.0 atm, A: 2.29e+57, b: -12.12, Ea: 1.25334e+05} - {P: 50.0 atm, A: 5.66e+50, b: -10.17, Ea: 1.21933e+05} note: '\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE' - equation: AC5H10OOH-B <=> AC5H10 + HO2 # Reaction 3632 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING - equation: BC5H10OOH-A <=> AC5H10 + HO2 # Reaction 3633 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: BC5H10OOH-C <=> BC5H10 + HO2 # Reaction 3634 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: CC5H10OOH-B <=> BC5H10 + HO2 # Reaction 3635 rate-constant: {A: 9.79e+12, b: 0.04, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: CC5H10OOH-D <=> CC5H10 + HO2 # Reaction 3636 rate-constant: {A: 6.83e+09, b: 0.92, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: DC5H10OOH-C <=> CC5H10 + HO2 # Reaction 3637 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: IC5H12 + O2 <=> AC5H11 + HO2 # Reaction 3638 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: IC5H12 + O <=> AC5H11 + OH # Reaction 3639 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + H <=> AC5H11 + H2 # Reaction 3640 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + OH <=> AC5H11 + H2O # Reaction 3641 rate-constant: {A: 3.348e+06, b: 2.078, Ea: 375.6} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: IC5H12 + HO2 <=> AC5H11 + H2O2 # Reaction 3642 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: IC5H12 + CH3 <=> AC5H11 + CH4 # Reaction 3643 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O <=> AC5H11 + CH3OH # Reaction 3644 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O2 <=> AC5H11 + CH3O2H # Reaction 3645 rate-constant: {A: 1.386, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H5 <=> AC5H11 + C2H6 # Reaction 3646 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H3 <=> AC5H11 + C2H4 # Reaction 3647 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O2CHO <=> AC5H11 + HO2CHO # Reaction 3648 rate-constant: {A: 1.68e+13, b: 0.0, Ea: 2.044e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11O2 <=> AC5H11 + AC5H11O2H # Reaction 3649 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + BC5H11O2 <=> AC5H11 + BC5H11O2H # Reaction 3650 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + CC5H11O2 <=> AC5H11 + CC5H11O2H # Reaction 3651 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + DC5H11O2 <=> AC5H11 + DC5H11O2H # Reaction 3652 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + O2 <=> DC5H11 + HO2 # Reaction 3653 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O <=> DC5H11 + OH # Reaction 3654 rate-constant: {A: 1.046e+06, b: 2.424, Ea: 4766.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + H <=> DC5H11 + H2 # Reaction 3655 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + OH <=> DC5H11 + H2O # Reaction 3656 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: IC5H12 + HO2 <=> DC5H11 + H2O2 # Reaction 3657 rate-constant: {A: 78.35, b: 3.37, Ea: 1.6004e+04} note: '\Author: WARNING !\Ref: APPROX 50% HIGHER FITTING !\Comment: WARNING' - equation: IC5H12 + CH3 <=> DC5H11 + CH4 # Reaction 3658 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O <=> DC5H11 + CH3OH # Reaction 3659 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O2 <=> DC5H11 + CH3O2H # Reaction 3660 rate-constant: {A: 0.693, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H5 <=> DC5H11 + C2H6 # Reaction 3661 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H3 <=> DC5H11 + C2H4 # Reaction 3662 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O2CHO <=> DC5H11 + HO2CHO # Reaction 3663 rate-constant: {A: 8.4e+12, b: 0.0, Ea: 2.044e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11 <=> DC5H11 + IC5H12 # Reaction 3664 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + BC5H11 <=> DC5H11 + IC5H12 # Reaction 3665 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CC5H11 <=> DC5H11 + IC5H12 # Reaction 3666 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11O2 <=> DC5H11 + AC5H11O2H # Reaction 3667 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + BC5H11O2 <=> DC5H11 + BC5H11O2H # Reaction 3668 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + CC5H11O2 <=> DC5H11 + CC5H11O2H # Reaction 3669 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + DC5H11O2 <=> DC5H11 + DC5H11O2H # Reaction 3670 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + O2 <=> CC5H11 + HO2 # Reaction 3671 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O <=> CC5H11 + OH # Reaction 3672 rate-constant: {A: 5.946e+05, b: 2.439, Ea: 2846.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + H <=> CC5H11 + H2 # Reaction 3673 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + OH <=> CC5H11 + H2O # Reaction 3674 rate-constant: {A: 7.053e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: IC5H12 + HO2 <=> CC5H11 + H2O2 # Reaction 3675 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3 <=> CC5H11 + CH4 # Reaction 3676 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O <=> CC5H11 + CH3OH # Reaction 3677 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O2 <=> CC5H11 + CH3O2H # Reaction 3678 rate-constant: {A: 10.19, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H5 <=> CC5H11 + C2H6 # Reaction 3679 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H3 <=> CC5H11 + C2H4 # Reaction 3680 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O2CHO <=> CC5H11 + HO2CHO # Reaction 3681 rate-constant: {A: 5.6e+12, b: 0.0, Ea: 1.769e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11 <=> CC5H11 + IC5H12 # Reaction 3682 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + BC5H11 <=> CC5H11 + IC5H12 # Reaction 3683 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11O2 <=> CC5H11 + AC5H11O2H # Reaction 3684 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + BC5H11O2 <=> CC5H11 + BC5H11O2H # Reaction 3685 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + CC5H11O2 <=> CC5H11 + CC5H11O2H # Reaction 3686 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + DC5H11O2 <=> CC5H11 + DC5H11O2H # Reaction 3687 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + O2 <=> BC5H11 + HO2 # Reaction 3688 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O <=> BC5H11 + OH # Reaction 3689 rate-constant: {A: 3.968e+05, b: 2.401, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + H <=> BC5H11 + H2 # Reaction 3690 rate-constant: {A: 6.02e+05, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + OH <=> BC5H11 + H2O # Reaction 3691 rate-constant: {A: 4.844e+06, b: 1.84, Ea: -999.6} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: IC5H12 + HO2 <=> BC5H11 + H2O2 # Reaction 3692 rate-constant: {A: 650.4, b: 3.01, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3 <=> BC5H11 + CH4 # Reaction 3693 rate-constant: {A: 6.01e-10, b: 6.36, Ea: 893.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O <=> BC5H11 + CH3OH # Reaction 3694 rate-constant: {A: 1.9e+10, b: 0.0, Ea: 2800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + CH3O2 <=> BC5H11 + CH3O2H # Reaction 3695 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H5 <=> BC5H11 + C2H6 # Reaction 3696 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + C2H3 <=> BC5H11 + C2H4 # Reaction 3697 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.43e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + O2CHO <=> BC5H11 + HO2CHO # Reaction 3698 rate-constant: {A: 1.5e+04, b: 2.5, Ea: 1.226e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11 <=> BC5H11 + IC5H12 # Reaction 3699 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5H12 + AC5H11O2 <=> BC5H11 + AC5H11O2H # Reaction 3700 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + BC5H11O2 <=> BC5H11 + BC5H11O2H # Reaction 3701 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + CC5H11O2 <=> BC5H11 + CC5H11O2H # Reaction 3702 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5H12 + DC5H11O2 <=> BC5H11 + DC5H11O2H # Reaction 3703 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-C => OH + CH2O + C4H8-2 # Reaction 3704 rate-constant: {A: 1.96e+09, b: 1.2, Ea: 2.34e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING - equation: AC5H10OOH-A => OH + CH2O + C4H8-1 # Reaction 3705 rate-constant: {A: 8.283e+13, b: -0.17, Ea: 3.009e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-D => OH + CH3COCH3 + C2H4 # Reaction 3706 rate-constant: {A: 1.182e+20, b: -2.06, Ea: 2.421e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-A => OH + CH3CHO + C3H6 # Reaction 3707 rate-constant: {A: 3.53e+09, b: 1.2, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: DC5H10OOH-B => OH + CH2O + IC4H8 # Reaction 3708 rate-constant: {A: 6.27e+08, b: 1.4, Ea: 2.36e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: AC5H10OOH-A + O2 <=> AC5H10OOH-AO2 # Reaction 3709 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING - equation: AC5H10OOH-B + O2 <=> AC5H10OOH-BO2 # Reaction 3710 rate-constant: {A: 4.39e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: AC5H10OOH-C + O2 <=> AC5H10OOH-CO2 # Reaction 3711 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: AC5H10OOH-D + O2 <=> AC5H10OOH-DO2 # Reaction 3712 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: BC5H10OOH-A + O2 <=> BC5H10OOH-AO2 # Reaction 3713 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: BC5H10OOH-C + O2 <=> BC5H10OOH-CO2 # Reaction 3714 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: BC5H10OOH-D + O2 <=> BC5H10OOH-DO2 # Reaction 3715 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: CC5H10OOH-A + O2 <=> CC5H10OOH-AO2 # Reaction 3716 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: CC5H10OOH-B + O2 <=> CC5H10OOH-BO2 # Reaction 3717 rate-constant: {A: 4.39e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: CC5H10OOH-D + O2 <=> CC5H10OOH-DO2 # Reaction 3718 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: DC5H10OOH-A + O2 <=> DC5H10OOH-AO2 # Reaction 3719 rate-constant: {A: 3.089e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: DC5H10OOH-B + O2 <=> DC5H10OOH-BO2 # Reaction 3720 rate-constant: {A: 4.39e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: DC5H10OOH-C + O2 <=> DC5H10OOH-CO2 # Reaction 3721 rate-constant: {A: 1.569e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.45 !\Comment: WARNING' - equation: AC5H11 + O2 <=> AC5H10 + HO2 # Reaction 3722 rate-constant: {A: 0.837, b: 3.59, Ea: 1.196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: BC5H11 + O2 <=> AC5H10 + HO2 # Reaction 3723 rate-constant: {A: 0.535, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + O2 <=> BC5H10 + HO2 # Reaction 3724 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + O2 <=> BC5H10 + HO2 # Reaction 3725 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + O2 <=> CC5H10 + HO2 # Reaction 3726 rate-constant: {A: 0.535, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + O2 <=> CC5H10 + HO2 # Reaction 3727 rate-constant: {A: 0.837, b: 3.59, Ea: 1.196e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10OOH-AO2 <=> C5H9A-AOOH + HO2 # Reaction 3728 rate-constant: {A: 1.26e+08, b: 1.32, Ea: 2.89e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>ALKENEKHP+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: AC5H10OOH-BO2 <=> C5H9A-AOOH + HO2 # Reaction 3729 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-BO2 <=> C5H9B-AOOH + HO2 # Reaction 3730 rate-constant: {A: 1.124e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-CO2 <=> C5H9B-AOOH + HO2 # Reaction 3731 rate-constant: {A: 3.5e+10, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-CO2 <=> C5H9C-AOOH + HO2 # Reaction 3732 rate-constant: {A: 1.476e+09, b: 1.21, Ea: 2.98e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-DO2 <=> C5H9C-AOOH + HO2 # Reaction 3733 rate-constant: {A: 1.518e+07, b: 1.66, Ea: 2.84e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-CO2 <=> C5H9C-BOOH + HO2 # Reaction 3734 rate-constant: {A: 1.476e+09, b: 1.21, Ea: 2.98e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-DO2 <=> C5H9C-BOOH + HO2 # Reaction 3735 rate-constant: {A: 1.518e+07, b: 1.66, Ea: 2.84e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-AO2 <=> C5H9A-COOH + HO2 # Reaction 3736 rate-constant: {A: 1.26e+08, b: 1.32, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-BO2 <=> C5H9A-COOH + HO2 # Reaction 3737 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-AO2 <=> C5H9A-DOOH + HO2 # Reaction 3738 rate-constant: {A: 1.26e+08, b: 1.32, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-BO2 <=> C5H9A-DOOH + HO2 # Reaction 3739 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-BO2 <=> C5H9B-DOOH + HO2 # Reaction 3740 rate-constant: {A: 1.124e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-CO2 <=> C5H9B-DOOH + HO2 # Reaction 3741 rate-constant: {A: 3.5e+10, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-AO2 <=> C5H9B-A,AOOH # Reaction 3742 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>POOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: AC5H10OOH-AO2 <=> C5H9C-A,AOOH # Reaction 3743 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-AO2 <=> C5H9D-A,AOOH # Reaction 3744 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-BO2 <=> C5H9A-A,BOOH # Reaction 3745 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-BO2 <=> C5H9C-A,BOOH # Reaction 3746 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-BO2 <=> C5H9D-A,BOOH # Reaction 3747 rate-constant: {A: 1.504e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-CO2 <=> C5H9A-A,COOH # Reaction 3748 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-CO2 <=> C5H9B-A,COOH # Reaction 3749 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-CO2 <=> C5H9D-A,COOH # Reaction 3750 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-DO2 <=> C5H9A-A,DOOH # Reaction 3751 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-DO2 <=> C5H9B-A,DOOH # Reaction 3752 rate-constant: {A: 1.231e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H10OOH-DO2 <=> C5H9C-A,DOOH # Reaction 3753 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-AO2 <=> C5H9A-A,BOOH # Reaction 3754 rate-constant: {A: 4.91e+07, b: 1.3, Ea: 2.15e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-AO2 <=> C5H9C-A,BOOH # Reaction 3755 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-AO2 <=> C5H9D-A,BOOH # Reaction 3756 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-CO2 <=> C5H9A-B,COOH # Reaction 3757 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-CO2 <=> C5H9D-B,COOH # Reaction 3758 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-DO2 <=> C5H9A-B,DOOH # Reaction 3759 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H10OOH-DO2 <=> C5H9C-B,DOOH # Reaction 3760 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-AO2 <=> C5H9A-A,COOH # Reaction 3761 rate-constant: {A: 4.91e+07, b: 1.3, Ea: 2.15e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-AO2 <=> C5H9B-A,COOH # Reaction 3762 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-AO2 <=> C5H9D-A,COOH # Reaction 3763 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-BO2 <=> C5H9A-B,COOH # Reaction 3764 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-BO2 <=> C5H9D-B,COOH # Reaction 3765 rate-constant: {A: 1.504e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-DO2 <=> C5H9A-C,DOOH # Reaction 3766 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H10OOH-DO2 <=> C5H9B-C,DOOH # Reaction 3767 rate-constant: {A: 1.231e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-AO2 <=> C5H9A-A,DOOH # Reaction 3768 rate-constant: {A: 4.91e+07, b: 1.3, Ea: 2.15e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-AO2 <=> C5H9B-A,DOOH # Reaction 3769 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-AO2 <=> C5H9C-A,DOOH # Reaction 3770 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-BO2 <=> C5H9A-B,DOOH # Reaction 3771 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-BO2 <=> C5H9C-B,DOOH # Reaction 3772 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-CO2 <=> C5H9A-C,DOOH # Reaction 3773 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H10OOH-CO2 <=> C5H9B-C,DOOH # Reaction 3774 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11 + O2 <=> AC5H11O2 # Reaction 3775 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !\Comment: WARNING - equation: BC5H11 + O2 <=> BC5H11O2 # Reaction 3776 rate-constant: {A: 9.756e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !\Comment: WARNING' - equation: CC5H11 + O2 <=> CC5H11O2 # Reaction 3777 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !\Comment: WARNING' - equation: DC5H11 + O2 <=> DC5H11O2 # Reaction 3778 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !\Comment: WARNING' - equation: AC5H10OOH-AO2 <=> IC5KETAA + OH # Reaction 3779 rate-constant: {A: 5.188e+04, b: 1.9, Ea: 1.88e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>KHP+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING - equation: AC5H10OOH-BO2 <=> IC5KETAB + OH # Reaction 3780 rate-constant: {A: 2.441e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: AC5H10OOH-CO2 <=> IC5KETAC + OH # Reaction 3781 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: AC5H10OOH-DO2 <=> IC5KETAD + OH # Reaction 3782 rate-constant: {A: 4766.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CC5H10OOH-AO2 <=> IC5KETCA + OH # Reaction 3783 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CC5H10OOH-BO2 <=> IC5KETCB + OH # Reaction 3784 rate-constant: {A: 1.747e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CC5H10OOH-DO2 <=> IC5KETCD + OH # Reaction 3785 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: DC5H10OOH-AO2 <=> IC5KETDA + OH # Reaction 3786 rate-constant: {A: 4766.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: DC5H10OOH-BO2 <=> IC5KETDB + OH # Reaction 3787 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: DC5H10OOH-CO2 <=> IC5KETDC + OH # Reaction 3788 rate-constant: {A: 2.441e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: AC5H11 + HO2 <=> AC5H11O + OH # Reaction 3789 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: BC5H11 + HO2 <=> BC5H11O + OH # Reaction 3790 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + HO2 <=> CC5H11O + OH # Reaction 3791 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + HO2 <=> DC5H11O + OH # Reaction 3792 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 + CH3O2 <=> AC5H11O + CH3O # Reaction 3793 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + CH3O2 <=> BC5H11O + CH3O # Reaction 3794 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + CH3O2 <=> CC5H11O + CH3O # Reaction 3795 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + CH3O2 <=> DC5H11O + CH3O # Reaction 3796 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 + AC5H11O2 <=> AC5H11O + AC5H11O # Reaction 3797 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 + BC5H11O2 <=> AC5H11O + BC5H11O # Reaction 3798 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 + CC5H11O2 <=> AC5H11O + CC5H11O # Reaction 3799 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 + DC5H11O2 <=> AC5H11O + DC5H11O # Reaction 3800 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + AC5H11O2 <=> BC5H11O + AC5H11O # Reaction 3801 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + BC5H11O2 <=> BC5H11O + BC5H11O # Reaction 3802 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + CC5H11O2 <=> BC5H11O + CC5H11O # Reaction 3803 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + DC5H11O2 <=> BC5H11O + DC5H11O # Reaction 3804 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + AC5H11O2 <=> CC5H11O + AC5H11O # Reaction 3805 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + BC5H11O2 <=> CC5H11O + BC5H11O # Reaction 3806 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + CC5H11O2 <=> CC5H11O + CC5H11O # Reaction 3807 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + DC5H11O2 <=> CC5H11O + DC5H11O # Reaction 3808 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + AC5H11O2 <=> DC5H11O + AC5H11O # Reaction 3809 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + BC5H11O2 <=> DC5H11O + BC5H11O # Reaction 3810 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + CC5H11O2 <=> DC5H11O + CC5H11O # Reaction 3811 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + DC5H11O2 <=> DC5H11O + DC5H11O # Reaction 3812 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9A-A,COOH => AC4H7OOH + CH2O + OH # Reaction 3813 rate-constant: {A: 1.978e+08, b: 1.521, Ea: 2.189e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9A-A,DOOH <=> AC3H5OOH + C2H4O2H # Reaction 3814 rate-constant: {A: 1.978e+08, b: 1.521, Ea: 2.189e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-C,DOOH => C3H6 + HO2CH2CHO + OH # Reaction 3815 rate-constant: {A: 3.53e+09, b: 1.2, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,AOOH => C4H72-1OOH + CH2O + OH # Reaction 3816 rate-constant: {A: 1.96e+09, b: 1.2, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,AOOH => AC3H5OOH + C2H4 + HO2 # Reaction 3817 rate-constant: {A: 1.978e+08, b: 1.521, Ea: 2.189e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,BOOH => IC3H5Q + C2H4 + HO2 # Reaction 3818 rate-constant: {A: 1.96e+09, b: 1.2, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 <=> AC5H10OOH-A # Reaction 3819 rate-constant: {A: 4.91e+07, b: 1.3, Ea: 2.15e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING - equation: AC5H11O2 <=> AC5H10OOH-B # Reaction 3820 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: AC5H11O2 <=> AC5H10OOH-C # Reaction 3821 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: AC5H11O2 <=> AC5H10OOH-D # Reaction 3822 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: BC5H11O2 <=> BC5H10OOH-A # Reaction 3823 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: BC5H11O2 <=> BC5H10OOH-C # Reaction 3824 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: BC5H11O2 <=> BC5H10OOH-D # Reaction 3825 rate-constant: {A: 1.504e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CC5H11O2 <=> CC5H10OOH-A # Reaction 3826 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CC5H11O2 <=> CC5H10OOH-B # Reaction 3827 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: CC5H11O2 <=> CC5H10OOH-D # Reaction 3828 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: DC5H11O2 <=> DC5H10OOH-A # Reaction 3829 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: DC5H11O2 <=> DC5H10OOH-B # Reaction 3830 rate-constant: {A: 1.231e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: DC5H11O2 <=> DC5H10OOH-C # Reaction 3831 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: IC5KETAA <=> IC5KETAAO + OH # Reaction 3832 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: IC5KETAB <=> IC5KETABO + OH # Reaction 3833 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETAC <=> IC5KETACO + OH # Reaction 3834 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETAD <=> IC5KETADO + OH # Reaction 3835 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETCA <=> IC5KETCAO + OH # Reaction 3836 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETCB <=> IC5KETCBO + OH # Reaction 3837 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETCD <=> IC5KETCDO + OH # Reaction 3838 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETDA <=> IC5KETDAO + OH # Reaction 3839 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETDB <=> IC5KETDBO + OH # Reaction 3840 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETDC <=> IC5KETDCO + OH # Reaction 3841 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC5KETAAO <=> CH2O + C3H6CHO-1 # Reaction 3842 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETABO <=> C2H5COCH3 + HCO # Reaction 3843 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETACO <=> CH3CHO + CH3CHCHO # Reaction 3844 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETADO <=> CH2O + IC3H6CHO # Reaction 3845 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETCAO <=> CH2O + CH3CHCOCH3 # Reaction 3846 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETCBO <=> CH3COCH3 + CH3CO # Reaction 3847 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETCDO <=> CH2O + IC3H7CO # Reaction 3848 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETDAO <=> CH2O + C3H6CHO-2 # Reaction 3849 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETDBO <=> CH3COCH3 + CH2CHO # Reaction 3850 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: IC5KETDCO <=> IC3H7CHO + HCO # Reaction 3851 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: O. HERBINET ET AL. COMBUST. FLAME 2012, 159, 3455-3471 !\Comment: WARNING' - equation: AC5H11O2 <=> AC5H10 + HO2 # Reaction 3852 rate-constant: {A: 1.26e+08, b: 1.32, Ea: 2.89e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !\Comment: WARNING - equation: BC5H11O2 <=> AC5H10 + HO2 # Reaction 3853 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !\Comment: WARNING' - equation: BC5H11O2 <=> BC5H10 + HO2 # Reaction 3854 rate-constant: {A: 1.124e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !\Comment: WARNING' - equation: CC5H11O2 <=> BC5H10 + HO2 # Reaction 3855 rate-constant: {A: 3.5e+10, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !\Comment: WARNING' - equation: CC5H11O2 <=> CC5H10 + HO2 # Reaction 3856 rate-constant: {A: 1.476e+09, b: 1.21, Ea: 2.98e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !\Comment: WARNING' - equation: DC5H11O2 <=> CC5H10 + HO2 # Reaction 3857 rate-constant: {A: 1.518e+07, b: 1.66, Ea: 2.84e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442 !\Comment: WARNING' - equation: C5H9A-A,BOOH <=> C5H9A-AOOH + HO2 # Reaction 3858 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>ALKENEKHP+HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9A-B,COOH <=> C5H9A-COOH + HO2 # Reaction 3859 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-B,DOOH <=> C5H9A-DOOH + HO2 # Reaction 3860 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,AOOH <=> C5H9A-AOOH + HO2 # Reaction 3861 rate-constant: {A: 1.676e+10, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,COOH <=> C5H9A-COOH + HO2 # Reaction 3862 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,COOH <=> C5H9B-AOOH + HO2 # Reaction 3863 rate-constant: {A: 9.79e+12, b: 0.04, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,DOOH <=> C5H9A-DOOH + HO2 # Reaction 3864 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-C,DOOH <=> C5H9B-DOOH + HO2 # Reaction 3865 rate-constant: {A: 9.79e+12, b: 0.04, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,BOOH <=> C5H9B-AOOH + HO2 # Reaction 3866 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,DOOH <=> C5H9C-AOOH + HO2 # Reaction 3867 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-B,DOOH <=> C5H9B-DOOH + HO2 # Reaction 3868 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-B,DOOH <=> C5H9C-BOOH + HO2 # Reaction 3869 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,COOH <=> C5H9C-AOOH + HO2 # Reaction 3870 rate-constant: {A: 6.83e+09, b: 0.92, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-B,COOH <=> C5H9C-BOOH + HO2 # Reaction 3871 rate-constant: {A: 6.83e+09, b: 0.92, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-AOOH => CH2O + C4H71-2 + OH # Reaction 3872 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9A-COOH => CH3CHO + C3H5-T + OH # Reaction 3873 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-DOOH => CH2O + IC4H7 + OH # Reaction 3874 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-AOOH => CH2O + C4H72-2 + OH # Reaction 3875 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-DOOH => CH2O + IC4H7 + OH # Reaction 3876 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-AOOH => CH2O + C4H71-3 + OH # Reaction 3877 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-BOOH => CH3COCH3 + C2H3 + OH # Reaction 3878 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-A,BOOH <=> C5H9OA-AOOH-B + OH # Reaction 3879 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.738028e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>CETH-OOH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9A-A,BOOH <=> C5H9OA-BOOH-A + OH # Reaction 3880 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.362303e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-A,COOH <=> C5H9OA-AOOH-C + OH # Reaction 3881 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.734152e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-A,COOH <=> C5H9OA-COOH-A + OH # Reaction 3882 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.672668e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-A,DOOH <=> C5H9OA-AOOH-D + OH # Reaction 3883 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.734228e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-A,DOOH <=> C5H9OA-DOOH-A + OH # Reaction 3884 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9672.94} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-B,COOH <=> C5H9OA-BOOH-C + OH # Reaction 3885 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.362303e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-B,COOH <=> C5H9OA-COOH-B + OH # Reaction 3886 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.676468e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-B,DOOH <=> C5H9OA-BOOH-D + OH # Reaction 3887 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.362303e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-B,DOOH <=> C5H9OA-DOOH-B + OH # Reaction 3888 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9729.94} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-C,DOOH <=> C5H9OA-COOH-D + OH # Reaction 3889 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.672668e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9A-C,DOOH <=> C5H9OA-DOOH-C + OH # Reaction 3890 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9672.94} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,AOOH <=> C5H9OA-BOOH-A + OH # Reaction 3891 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.129432e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,COOH <=> C5H9OA-BOOH-C + OH # Reaction 3892 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.129432e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,COOH <=> C5H9OB-COOH-A + OH # Reaction 3893 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.128343e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,DOOH <=> C5H9OA-BOOH-D + OH # Reaction 3894 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.129432e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-A,DOOH <=> C5H9OB-DOOH-A + OH # Reaction 3895 rate-constant: {A: 1.27e+12, b: 0.0, Ea: 1.608752e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-C,DOOH <=> C5H9OB-COOH-D + OH # Reaction 3896 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.128343e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9B-C,DOOH <=> C5H9OB-DOOH-C + OH # Reaction 3897 rate-constant: {A: 1.27e+12, b: 0.0, Ea: 1.608828e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,AOOH <=> C5H9OA-COOH-A + OH # Reaction 3898 rate-constant: {A: 1.902e+12, b: 0.0, Ea: 1.601228e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,BOOH <=> C5H9OA-COOH-B + OH # Reaction 3899 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.572272e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,BOOH <=> C5H9OB-COOH-A + OH # Reaction 3900 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.295323e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,DOOH <=> C5H9OA-COOH-D + OH # Reaction 3901 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.601228e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-A,DOOH <=> C5H9OC-DOOH-A + OH # Reaction 3902 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.117332e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-B,DOOH <=> C5H9OB-COOH-D + OH # Reaction 3903 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.295323e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9C-B,DOOH <=> C5H9OC-DOOH-B + OH # Reaction 3904 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071352e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,AOOH <=> C5H9OA-DOOH-A + OH # Reaction 3905 rate-constant: {A: 1.108e+11, b: 0.0, Ea: 9672.94} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,BOOH <=> C5H9OA-DOOH-B + OH # Reaction 3906 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9672.94} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,BOOH <=> C5H9OB-DOOH-A + OH # Reaction 3907 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.814028e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,COOH <=> C5H9OA-DOOH-C + OH # Reaction 3908 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9731.08} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-A,COOH <=> C5H9OC-DOOH-A + OH # Reaction 3909 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-B,COOH <=> C5H9OB-DOOH-C + OH # Reaction 3910 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.817904e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9D-B,COOH <=> C5H9OC-DOOH-B + OH # Reaction 3911 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-AOOH-B => CH2O + C2H5COCH2 + OH # Reaction 3912 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.22e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH-OOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9OA-BOOH-A => CH2O + C2H5COCH2 + OH # Reaction 3913 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-AOOH-C => CH3CHO + C3H5O + OH # Reaction 3914 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-COOH-A => CH2O + C4H71-O + OH # Reaction 3915 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-AOOH-D => CH2O + AC3H5OCH2 + OH # Reaction 3916 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-DOOH-A => CH2O + C4H7O1-4 + OH # Reaction 3917 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-BOOH-C => CH3CHO + CH3COCH2 + OH # Reaction 3918 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-COOH-B => CH3CHO + CH3COCH2 + OH # Reaction 3919 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-BOOH-D => CH2O + IC4H7O + OH # Reaction 3920 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-DOOH-B <=> CH3COCH2OCH2CH2 + OH # Reaction 3921 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-COOH-D => CH2O + IC3H6CHO + OH # Reaction 3922 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OA-DOOH-C => CH2O + IC3H6CHO + OH # Reaction 3923 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OB-COOH-A => CH2O + CH3CHCOCH3 + OH # Reaction 3924 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OB-DOOH-A => CH2O + CH2CH2COCH3 + OH # Reaction 3925 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OB-COOH-D => CH2O + TC3H6CHO + OH # Reaction 3926 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OB-DOOH-C => CH3COCH3 + CH2CHO + OH # Reaction 3927 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OC-DOOH-A => CH2O + C4H7O2-1 + OH # Reaction 3928 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OC-DOOH-B => CH3COCH3 + CH2CHO + OH # Reaction 3929 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH3COCH2OCH2CH2 => CH2O + C2H4 + CH3CO # Reaction 3930 rate-constant: {A: 1.6e+13, b: 0.0, Ea: 2.55e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-AC5H10O + OH => CH2O + C4H71-2 + H2O # Reaction 3931 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: A-BC5H10O + OH => IC3H5CHO + CH3 + H2O # Reaction 3932 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-CC5H10O + OH => C3H6 + CH3CO + H2O # Reaction 3933 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-DC5H10O + OH => C3H6 + CH2CHO + H2O # Reaction 3934 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-CC5H10O + OH => IC3H5COCH3 + H + H2O # Reaction 3935 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-DC5H10O + OH => IC4H8 + HCO + H2O # Reaction 3936 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C-DC5H10O + OH => CH2CO + IC3H7 + H2O # Reaction 3937 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-AC5H10O + OH => C2H3CHO + C2H5 + H2O # Reaction 3938 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-BC5H10O + OH => CH2O + C4H72-2 + H2O # Reaction 3939 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-CC5H10O + OH => C3H5-T + CH3CHO + H2O # Reaction 3940 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-DC5H10O + OH => CH3CHCHO + C2H4 + H2O # Reaction 3941 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-CC5H10O + OH => IC3H5CHO + CH3 + H2O # Reaction 3942 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-DC5H10O + OH => CH3COCH3 + C2H3 + H2O # Reaction 3943 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C-DC5H10O + OH => SC3H5CHO + CH3 + H2O # Reaction 3944 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-AC5H10O + HO2 => CH2O + C4H71-2 + H2O2 # Reaction 3945 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-BC5H10O + HO2 => IC3H5CHO + CH3 + H2O2 # Reaction 3946 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-CC5H10O + HO2 => C3H6 + CH3CO + H2O2 # Reaction 3947 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-DC5H10O + HO2 => C3H6 + CH2CHO + H2O2 # Reaction 3948 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-CC5H10O + HO2 => IC3H5COCH3 + H + H2O2 # Reaction 3949 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-DC5H10O + HO2 => IC4H8 + HCO + H2O2 # Reaction 3950 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C-DC5H10O + HO2 => CH2CO + IC3H7 + H2O2 # Reaction 3951 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-AC5H10O + HO2 => C2H3CHO + C2H5 + H2O2 # Reaction 3952 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-BC5H10O + HO2 => CH2O + C4H72-2 + H2O2 # Reaction 3953 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-CC5H10O + HO2 => C3H5-T + CH3CHO + H2O2 # Reaction 3954 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: A-DC5H10O + HO2 => CH3CHCHO + C2H4 + H2O2 # Reaction 3955 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-CC5H10O + HO2 => IC3H5CHO + CH3 + H2O2 # Reaction 3956 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: B-DC5H10O + HO2 => CH3COCH3 + C2H3 + H2O2 # Reaction 3957 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C-DC5H10O + HO2 => SC3H5CHO + CH3 + H2O2 # Reaction 3958 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + HO2 <=> AC5H11O2H + O2 # Reaction 3959 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: |- =========================================================================================================== \SUBSPECIES: AC5H11O2HBC5H11O2H\CC5H11O2H\DC5H11O2H =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: BC5H11O2 + HO2 <=> BC5H11O2H + O2 # Reaction 3960 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H11O2 + HO2 <=> CC5H11O2H + O2 # Reaction 3961 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H11O2 + HO2 <=> DC5H11O2H + O2 # Reaction 3962 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + H2O2 <=> AC5H11O2H + HO2 # Reaction 3963 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H11O2 + H2O2 <=> BC5H11O2H + HO2 # Reaction 3964 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H11O2 + H2O2 <=> CC5H11O2H + HO2 # Reaction 3965 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H11O2 + H2O2 <=> DC5H11O2H + HO2 # Reaction 3966 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + CH3O2 => AC5H11O + CH3O + O2 # Reaction 3967 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+CH3O2<=>RO+CH3O+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: BC5H11O2 + CH3O2 => BC5H11O + CH3O + O2 # Reaction 3968 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H11O2 + CH3O2 => CC5H11O + CH3O + O2 # Reaction 3969 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H11O2 + CH3O2 => DC5H11O + CH3O + O2 # Reaction 3970 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + AC5H11O2 => AC5H11O + AC5H11O + O2 # Reaction 3971 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + BC5H11O2 => AC5H11O + BC5H11O + O2 # Reaction 3972 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + CC5H11O2 => AC5H11O + CC5H11O + O2 # Reaction 3973 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2 + DC5H11O2 => AC5H11O + DC5H11O + O2 # Reaction 3974 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H11O2 + BC5H11O2 => BC5H11O + BC5H11O + O2 # Reaction 3975 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H11O2 + CC5H11O2 => BC5H11O + CC5H11O + O2 # Reaction 3976 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: BC5H11O2 + DC5H11O2 => BC5H11O + DC5H11O + O2 # Reaction 3977 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H11O2 + CC5H11O2 => CC5H11O + CC5H11O + O2 # Reaction 3978 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H11O2 + DC5H11O2 => CC5H11O + DC5H11O + O2 # Reaction 3979 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H11O2 + DC5H11O2 => DC5H11O + DC5H11O + O2 # Reaction 3980 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: AC5H11O2H <=> AC5H11O + OH # Reaction 3981 rate-constant: {A: 3.031e+20, b: -1.414, Ea: 4.60721e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: BC5H11O2H <=> BC5H11O + OH # Reaction 3982 rate-constant: {A: 8.618e+20, b: -1.641, Ea: 4.51556e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CC5H11O2H <=> CC5H11O + OH # Reaction 3983 rate-constant: {A: 1.129e+21, b: -1.555, Ea: 4.57774e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: DC5H11O2H <=> DC5H11O + OH # Reaction 3984 rate-constant: {A: 3.591e+20, b: -1.436, Ea: 4.61037e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH2O + SC4H9 <=> AC5H11O # Reaction 3985 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2330.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO_DECOMPOSITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C2H5 + CH3COCH3 <=> BC5H11O # Reaction 3986 rate-constant: {A: 8.33e+09, b: 0.0, Ea: 7240.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH3CHO + IC3H7 <=> CC5H11O # Reaction 3987 rate-constant: {A: 1.665e+10, b: 0.0, Ea: 5230.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH2O + IC4H9 <=> DC5H11O # Reaction 3988 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2330.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 <=> IC3H5CO + CH3 # Reaction 3989 rate-constant: {A: 1.903e+22, b: -1.752, Ea: 8.36255e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: AC5H11O2HBC5H11O2H\CC5H11O2H\DC5H11O2H =========================================================================================================== =========================================================================================================== \SUBSPECIES: IC3H5COCH3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: IC3H5COCH3 <=> C3H5-T + CH3CO # Reaction 3990 rate-constant: {A: 6.07e+24, b: -2.21, Ea: 9.696e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + OH <=> IC3H5COCH2 + H2O # Reaction 3991 rate-constant: {A: 5.1e+11, b: 0.0, Ea: 1192.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: IC3H5COCH3 + O <=> IC3H5COCH2 + OH # Reaction 3992 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 5962.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + H <=> IC3H5COCH2 + H2 # Reaction 3993 rate-constant: {A: 9.3e+12, b: 0.0, Ea: 6357.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + CH3 <=> IC3H5COCH2 + CH4 # Reaction 3994 rate-constant: {A: 1.62e+11, b: 0.0, Ea: 9630.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + HO2 <=> IC3H5COCH2 + H2O2 # Reaction 3995 rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + O2 <=> IC3H5COCH2 + HO2 # Reaction 3996 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 4.6e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + OH <=> AC3H4COCH3 + H2O # Reaction 3997 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + O <=> AC3H4COCH3 + OH # Reaction 3998 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7633.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + H <=> AC3H4COCH3 + H2 # Reaction 3999 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + CH3 <=> AC3H4COCH3 + CH4 # Reaction 4000 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + HO2 <=> AC3H4COCH3 + H2O2 # Reaction 4001 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH3 + O2 <=> AC3H4COCH3 + HO2 # Reaction 4002 rate-constant: {A: 6.03e+13, b: 0.0, Ea: 4.759e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: IC3H5COCH2 <=> C3H5-T + CH2CO # Reaction 4003 rate-constant: {A: 5.972e+14, b: 0.188, Ea: 5.1272e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: AC3H4COCH3 <=> C3H4-A + CH3CO # Reaction 4004 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 6.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 <=> TC4H9 + CH3 # Reaction 4005 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.57e+105, b: -26.53, Ea: 1.23826e+05} - {P: 0.1 atm, A: 1.6e+101, b: -24.97, Ea: 1.24575e+05} - {P: 0.3 atm, A: 8.94e+97, b: -23.87, Ea: 1.2419e+05} - {P: 1.0 atm, A: 2.36e+93, b: -22.4, Ea: 1.23102e+05} - {P: 2.0 atm, A: 1.79e+90, b: -21.41, Ea: 1.2214e+05} - {P: 5.0 atm, A: 4.0e+85, b: -19.97, Ea: 1.20475e+05} - {P: 10.0 atm, A: 4.99e+81, b: -18.77, Ea: 1.18913e+05} - {P: 20.0 atm, A: 3.1e+77, b: -17.49, Ea: 1.17095e+05} - {P: 50.0 atm, A: 3.55e+71, b: -15.71, Ea: 1.14337e+05} - {P: 100.0 atm, A: 7.57e+66, b: -14.32, Ea: 1.12041e+05} note: |- =========================================================================================================== \ENDSUBSPECIES: IC3H5COCH3 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: IC5H12 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NEOC5H12 \MECHCOMMENTS: THE SPECIES IC4H6Q2-II DOES NOT APPEAR TO HAVE ANY FORMATION PATHWAY IN C0-C4 OR PENTANE PARTS OF C5 MODULE, JB, CAN YOU EXPLAIN? ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLE - equation: NEOC5H12 <=> NEOC5H11 + H # Reaction 4006 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+82, b: -20.61, Ea: 1.23687e+05} - {P: 0.1 atm, A: 8.02e+83, b: -20.76, Ea: 1.2766e+05} - {P: 0.3 atm, A: 2.93e+83, b: -20.44, Ea: 1.28998e+05} - {P: 1.0 atm, A: 7.74e+81, b: -19.79, Ea: 1.29931e+05} - {P: 2.0 atm, A: 2.9e+80, b: -19.26, Ea: 1.30191e+05} - {P: 5.0 atm, A: 9.04e+77, b: -18.4, Ea: 1.30162e+05} - {P: 10.0 atm, A: 3.44e+75, b: -17.6, Ea: 1.29792e+05} - {P: 20.0 atm, A: 4.17e+72, b: -16.67, Ea: 1.29063e+05} - {P: 50.0 atm, A: 9.62e+67, b: -15.22, Ea: 1.27494e+05} - {P: 100.0 atm, A: 8.76e+63, b: -13.99, Ea: 1.25858e+05} note: '\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLE' - equation: NEOC5H12 + O2 <=> NEOC5H11 + HO2 # Reaction 4007 rate-constant: {A: 8.4e+13, b: 0.0, Ea: 5.28e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5H12 + O <=> NEOC5H11 + OH # Reaction 4008 rate-constant: {A: 2.26e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + H <=> NEOC5H11 + H2 # Reaction 4009 rate-constant: {A: 6.98e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + OH <=> NEOC5H11 + H2O # Reaction 4010 rate-constant: {A: 6.567e+07, b: 1.763, Ea: 743.2} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: NEOC5H12 + HO2 <=> NEOC5H11 + H2O2 # Reaction 4011 rate-constant: {A: 41.6, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: NEOC5H12 + CH3 <=> NEOC5H11 + CH4 # Reaction 4012 rate-constant: {A: 1.808, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + CH3O <=> NEOC5H11 + CH3OH # Reaction 4013 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + CH3O2 <=> NEOC5H11 + CH3O2H # Reaction 4014 rate-constant: {A: 2.772, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + C2H5 <=> NEOC5H11 + C2H6 # Reaction 4015 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + C2H3 <=> NEOC5H11 + C2H4 # Reaction 4016 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + O2CHO <=> NEOC5H11 + HO2CHO # Reaction 4017 rate-constant: {A: 2.772, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + IC4H6OH <=> NEOC5H11 + IC4H7OH # Reaction 4018 rate-constant: {A: 940.0, b: 3.3, Ea: 1.984e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + IC4H7O <=> NEOC5H11 + IC4H7OH # Reaction 4019 rate-constant: {A: 5.4e+11, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + TC3H6CHO <=> NEOC5H11 + IC3H7CHO # Reaction 4020 rate-constant: {A: 940.0, b: 3.3, Ea: 1.984e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + CH2CCH2OH <=> NEOC5H11 + C3H5OH # Reaction 4021 rate-constant: {A: 1.59e+12, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H12 + NEOC5H11O2 <=> NEOC5H11 + NEOC5H11O2H # Reaction 4022 rate-constant: {A: 2.419e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H11 <=> IC4H8 + CH3 # Reaction 4023 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.75e+32, b: -6.66, Ea: 3.1143e+04} - {P: 0.1 atm, A: 2.65e+37, b: -7.68, Ea: 3.6912e+04} - {P: 1.0 atm, A: 6.53e+39, b: -7.98, Ea: 4.1554e+04} - {P: 2.0 atm, A: 1.05e+40, b: -7.94, Ea: 4.264e+04} - {P: 5.0 atm, A: 1.19e+40, b: -7.83, Ea: 4.3859e+04} - {P: 10.0 atm, A: 1.13e+40, b: -7.75, Ea: 4.4627e+04} - {P: 20.0 atm, A: 1.15e+40, b: -7.69, Ea: 4.5269e+04} - {P: 50.0 atm, A: 1.44e+40, b: -7.66, Ea: 4.592e+04} - {P: 100.0 atm, A: 1.81e+40, b: -7.67, Ea: 4.6255e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 !\Comment: WARNING - equation: NEOC5H11 + O2 <=> NEOC5H11O2 # Reaction 4024 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !\Comment: WARNING - equation: NEOC5H11 + HO2 <=> NEOC5H11O + OH # Reaction 4025 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5H11 + CH3O2 <=> NEOC5H11O + CH3O # Reaction 4026 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H11 + NEOC5H11O2 <=> NEOC5H11O + NEOC5H11O # Reaction 4027 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H11O2 <=> NEOC5H10OOH # Reaction 4028 rate-constant: {A: 1.198e+09, b: 1.2, Ea: 2.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING - equation: NEOC5H11O2 + HO2 <=> NEOC5H11O2H + O2 # Reaction 4029 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+HO2<=>RO2H+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5H11O2 + H2O2 <=> NEOC5H11O2H + HO2 # Reaction 4030 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H11O2 + CH3O2 => NEOC5H11O + CH3O + O2 # Reaction 4031 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5H11O2 + NEOC5H11O2 => NEOC5H11O + NEOC5H11O + O2 # Reaction 4032 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H11O2H <=> NEOC5H11O + OH # Reaction 4033 rate-constant: {A: 2.094e+17, b: -0.4, Ea: 4.511e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: CH2O + TC4H9 <=> NEOC5H11O # Reaction 4034 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2330.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO_DECOMPOSITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 !\Comment: WARNING - equation: NEOC5H10OOH <=> NEO-C5H10O + OH # Reaction 4035 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73423e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: !SD RATE CONSTANTS UPDATED WITH LLNL RATE RULES !\Ref: WARNING !\Comment: WARNING - equation: NEOC5H10OOH => OH + CH2O + IC4H8 # Reaction 4036 rate-constant: {A: 3.64e+09, b: 1.3, Ea: 2.37e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING - equation: NEOC5H10OOH <=> IC4H7OOH + CH3 # Reaction 4037 rate-constant: {A: 1.64e+07, b: 2.0, Ea: 2.83e+04} note: '\Author: WARNING !\Ref: S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2012, 116, 5068-5089 !\Comment: WARNING' - equation: NEOC5H10OOH + O2 <=> NEOC5H10OOH-O2 # Reaction 4038 rate-constant: {A: 3.433e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74 !A*0.5 !\Comment: WARNING - equation: NEOC5H10OOH-O2 <=> NEOC5H9Q2 # Reaction 4039 rate-constant: {A: 7.987e+08, b: 1.2, Ea: 2.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>POOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NEOC5H10OOH-O2 <=> NEOC5KET + OH # Reaction 4040 rate-constant: {A: 5.188e+04, b: 1.9, Ea: 1.88e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>KHP+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !O2CH2CH2CH2OOH<=>HO2CH2CH2CHO+OH ANALOGY !\Comment: WARNING - equation: NEOC5H9Q2 <=> IC4H7OOH + CH2O2H # Reaction 4041 rate-constant: {A: 3.64e+09, b: 1.3, Ea: 2.37e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5H9Q2 <=> IC4H6Q2-II + CH3 # Reaction 4042 rate-constant: {A: 1.64e+07, b: 2.0, Ea: 2.83e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5KET <=> NEOC5KETOX + OH # Reaction 4043 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5KETOX <=> TC3H6CHO + CH2O # Reaction 4044 rate-constant: {A: 2.475e+21, b: -2.54, Ea: 1.583e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5H9Q2 <=> NEOC5H9O-OOH + OH # Reaction 4045 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73423e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: POOH<=>CETH-OOH+OH ___________________________________________________________________________________________________________ \Author: !SD !\Ref: WARNING !\Comment: WARNING - equation: NEOC5H9O-OOH => C3H5-T + CH2O + CH2O + OH # Reaction 4046 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH-OOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEO-C5H10O + OH <=> TC4H8CHO + H2O # Reaction 4047 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEO-C5H10O + OH => IC4H7 + CH2O + H2O # Reaction 4048 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEO-C5H10O + HO2 <=> TC4H8CHO + H2O2 # Reaction 4049 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEO-C5H10O + HO2 => IC4H7 + CH2O + H2O2 # Reaction 4050 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEO-C5H10O + H <=> TC4H8CHO + H2 # Reaction 4051 rate-constant: {A: 3.544e+07, b: 2.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEO-C5H10O + H => IC4H7 + CH2O + H2 # Reaction 4052 rate-constant: {A: 1.33e+06, b: 2.54, Ea: 6756.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEO-C5H10O <=> IC4H8 + CH2O # Reaction 4053 rate-constant: {A: 3.8e+15, b: 0.0, Ea: 6.07e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NEOC5KETOX <=> NEOC5KEJOL # Reaction 4054 rate-constant: {A: 1.203e+09, b: 1.199, Ea: 1.36007e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: MISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NEOC5KEJOL <=> IC4H8OH + CO # Reaction 4055 rate-constant: {A: 2.273e+21, b: -2.34, Ea: 1.102e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H10-1 <=> C3H6 + C2H4 # Reaction 4056 rate-constant: {A: 3.16e+12, b: 0.0, Ea: 5.74243e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NEOC5H12 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C5H10-1C5H10-2 \MECHCOMMENTS: KPS, 22 / 07 / 2015 THERE SEVERAL REASONS WHY I HAVE ADDED THE C5-ENES AS SUBMECHANISMS \MECHCOMMENTS: 1) SO THEY CAN BE EASILY RECOGNISED /SEPERATED FROM OXIDATION PATHWAYS \MECHCOMMENTS: 2. THEY ARE COMPONENTS OF GASOLINES AND GOOD MODEL COMPONENTS FOR GASOLINE SURROGATES, AND SO UPDATING THEIR CHEMISTRY WITH MORE DETAIL BASED ON \MECHCOMMENTS: CWS IC4H8 MECHANISM COULD BE WORTHWILE, AS THEY ARE REQUIRED TO ACCURATELY MODEL THE DISTILLATION CURVE OF A REAL FUEL AND CAN BE USED AS \MECHCOMMENTS: SENSITIVITY INDUCING COMPONENT AS THEIR RON IS NOT EQUAL MON. 1-PENTENE IS ALSO A GOOD CANDIDATE FOR SURROGATE FUELS. \MECHCOMMENTS: KPS, 22 / 07 / 215 JB HAD PATHWAYS FORMING AC5H10 AND ITS DERIVATIVES IN HIS PENTANE MECHANISM \MECHCOMMENTS: THE SPECIES AC5H9-A2 APPEARS TO HAVE 4 REACTIONS IN JBS PENTANES BUT NO FORMATION PATHWAYS. \MECHCOMMENTS: CWZ APPEARS TO HAVE MUCH MORE DETAILED CHEMISTRY FOR AC5H10 SO WE NEED TO DISCUSS C5H10 ISOMERS AS SEPERATE SUBMECHANISMS ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, WING. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 10.6(1978) !\Comment: WARNING - equation: C5H10-1 <=> C3H5-A + C2H5 # Reaction 4057 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.13333e+04} note: '\Author: WARNING !\Ref: TSANG, WING. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 10.6(1978) !\Comment: WARNING' - equation: C5H10-1 <=> CH3 + C4H71-4 # Reaction 4058 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.23e+59, b: -12.98, Ea: 1.05225e+05} - {P: 1.0 atm, A: 1.08e+46, b: -8.93, Ea: 1.00335e+05} - {P: 10.0 atm, A: 2.06e+33, b: -5.05, Ea: 9.5022e+04} - {P: 100.0 atm, A: 2.05e+24, b: -2.34, Ea: 9.1043e+04} - {P: 1000.0 atm, A: 1.12e+20, b: -1.07, Ea: 8.9096e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 <=> C2H3 + NC3H7 # Reaction 4059 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 4.54e+62, b: -14.19, Ea: 1.17076e+05} - {P: 1.0 atm, A: 2.83e+53, b: -11.17, Ea: 1.14656e+05} - {P: 10.0 atm, A: 1.4e+40, b: -7.06, Ea: 1.09574e+05} - {P: 100.0 atm, A: 3.41e+28, b: -3.54, Ea: 1.04616e+05} - {P: 1000.0 atm, A: 1.35e+22, b: -1.62, Ea: 1.01739e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 <=> CH3 + C4H71-1 # Reaction 4060 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.31e+60, b: -13.68, Ea: 1.17109e+05} - {P: 1.0 atm, A: 2.27e+52, b: -11.0, Ea: 1.15428e+05} - {P: 10.0 atm, A: 6.34e+38, b: -6.79, Ea: 1.10351e+05} - {P: 100.0 atm, A: 2.39e+26, b: -3.03, Ea: 1.05058e+05} - {P: 1000.0 atm, A: 3.41e+19, b: -0.97, Ea: 1.0198e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 <=> C3H5-S + C2H5 # Reaction 4061 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.89e+62, b: -14.28, Ea: 1.16015e+05} - {P: 1.0 atm, A: 8.48e+53, b: -11.36, Ea: 1.13879e+05} - {P: 10.0 atm, A: 1.58e+40, b: -7.11, Ea: 1.0865e+05} - {P: 100.0 atm, A: 1.09e+28, b: -3.43, Ea: 1.03442e+05} - {P: 1000.0 atm, A: 2.94e+21, b: -1.46, Ea: 1.00482e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 <=> CH3 + C4H71-3 # Reaction 4062 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.95e+49, b: -10.13, Ea: 8.8028e+04} - {P: 1.0 atm, A: 2.89e+36, b: -6.23, Ea: 8.2675e+04} - {P: 10.0 atm, A: 9.31e+25, b: -3.06, Ea: 7.8067e+04} - {P: 100.0 atm, A: 3.41e+19, b: -1.14, Ea: 7.5145e+04} - {P: 1000.0 atm, A: 8.67e+16, b: -0.36, Ea: 7.3943e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 <=> H + C5H91-3 # Reaction 4063 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.27e+49, b: -10.74, Ea: 9.9991e+04} - {P: 1.0 atm, A: 1.29e+36, b: -6.67, Ea: 9.478e+04} - {P: 10.0 atm, A: 1.55e+24, b: -3.05, Ea: 8.9701e+04} - {P: 100.0 atm, A: 1.64e+16, b: -0.66, Ea: 8.6141e+04} - {P: 1000.0 atm, A: 4.17e+12, b: 0.42, Ea: 8.4491e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 <=> H + C5H91-4 # Reaction 4064 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.69e+57, b: -13.07, Ea: 1.14732e+05} - {P: 1.0 atm, A: 1.1e+47, b: -9.7, Ea: 1.11553e+05} - {P: 10.0 atm, A: 4.04e+33, b: -5.56, Ea: 1.06282e+05} - {P: 100.0 atm, A: 3.43e+22, b: -2.21, Ea: 1.01512e+05} - {P: 1000.0 atm, A: 4.55e+16, b: -0.45, Ea: 9.8859e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 <=> H + C5H91-5 # Reaction 4065 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.17e+56, b: -12.61, Ea: 1.16353e+05} - {P: 0.4 atm, A: 1.0e+51, b: -10.93, Ea: 1.15171e+05} - {P: 0.5 atm, A: 9.13e+49, b: -10.59, Ea: 1.14854e+05} - {P: 1.0 atm, A: 2.62e+46, b: -9.47, Ea: 1.13681e+05} - {P: 10.0 atm, A: 1.13e+33, b: -5.35, Ea: 1.08529e+05} - {P: 100.0 atm, A: 4.05e+21, b: -1.88, Ea: 1.03628e+05} - {P: 1000.0 atm, A: 2.37e+15, b: -0.01, Ea: 1.00823e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 <=> H + C5H91-3 # Reaction 4066 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.13e+52, b: -11.75, Ea: 1.03961e+05} - {P: 1.0 atm, A: 2.83e+39, b: -7.59, Ea: 9.8963e+04} - {P: 10.0 atm, A: 1.49e+26, b: -3.55, Ea: 9.3404e+04} - {P: 100.0 atm, A: 5.91e+16, b: -0.72, Ea: 8.9235e+04} - {P: 1000.0 atm, A: 2.67e+12, b: 0.58, Ea: 8.7247e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 <=> H + C5H92-4 # Reaction 4067 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.34e+51, b: -11.37, Ea: 9.9575e+04} - {P: 1.0 atm, A: 4.92e+37, b: -7.15, Ea: 9.424e+04} - {P: 10.0 atm, A: 1.21e+25, b: -3.33, Ea: 8.8869e+04} - {P: 100.0 atm, A: 3.73e+16, b: -0.77, Ea: 8.5065e+04} - {P: 1000.0 atm, A: 6.3e+12, b: 0.35, Ea: 8.3332e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 <=> H + C5H92-5 # Reaction 4068 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 9.7e+56, b: -12.91, Ea: 1.16291e+05} - {P: 1.0 atm, A: 2.21e+48, b: -10.05, Ea: 1.14265e+05} - {P: 10.0 atm, A: 4.51e+34, b: -5.81, Ea: 1.09069e+05} - {P: 100.0 atm, A: 2.67e+22, b: -2.11, Ea: 1.03839e+05} - {P: 1000.0 atm, A: 6.17e+15, b: -0.12, Ea: 1.00851e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + CH3 <=> C5H91-1 + CH4 # Reaction 4069 rate-constant: {A: 719.0, b: 2.938, Ea: 1.3913e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING - equation: C5H10-1 + CH3 <=> C5H91-2 + CH4 # Reaction 4070 rate-constant: {A: 8.15e+05, b: 1.87, Ea: 1.379e+04} note: '\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING' - equation: C5H10-1 + CH3 <=> C5H91-3 + CH4 # Reaction 4071 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H10-1 + CH3 <=> C5H91-4 + CH4 # Reaction 4072 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING' - equation: C5H10-1 + CH3 <=> C5H91-5 + CH4 # Reaction 4073 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: C5H10-1 + CH3O <=> C5H91-3 + CH3OH # Reaction 4074 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 2971.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + CH3O <=> C5H91-4 + CH3OH # Reaction 4075 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + CH3O <=> C5H91-5 + CH3OH # Reaction 4076 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C5H10-1 + CH3O2 <=> C5H91-3 + CH3O2H # Reaction 4077 rate-constant: {A: 0.782, b: 3.97, Ea: 1.3702e+04} note: |- DONG 0605!C5H10-1+CH3O2<=>C5H91-3+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING DONG 0605!C5H10-1+CH3O2<=>C5H91-4+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING DONG 0605!C5H10-1+CH3O2<=>C5H91-5+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING \Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING - equation: C5H10-1 + CH3O2 <=> C5H91-4 + CH3O2H # Reaction 4078 rate-constant: {A: 63.2, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + CH3O2 <=> C5H91-5 + CH3O2H # Reaction 4079 rate-constant: {A: 10.4, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: C5H10-1 + H <=> C5H91-1 + H2 # Reaction 4080 rate-constant: {A: 7.291e+05, b: 2.473, Ea: 1.2867e+04} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-1 + H <=> C5H91-2 + H2 # Reaction 4081 rate-constant: {A: 4.812e+06, b: 2.165, Ea: 9678.58} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-1 + H <=> C5H91-3 + H2 # Reaction 4082 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-1 + H <=> C5H91-4 + H2 # Reaction 4083 rate-constant: {A: 6.557e+05, b: 2.462, Ea: 4678.5} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-1 + H <=> C5H91-5 + H2 # Reaction 4084 rate-constant: {A: 5.524e+04, b: 2.809, Ea: 6782.65} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: AC5H10 + H <=> AC5H9-A1 + H2 # Reaction 4085 rate-constant: {A: 1.07e+06, b: 2.36, Ea: 1.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + H <=> AC5H9-A2 + H2 # Reaction 4086 rate-constant: {A: 505.0, b: 3.25, Ea: 3670.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + H <=> AC5H9-C + H2 # Reaction 4087 rate-constant: {A: 1.26e+05, b: 2.62, Ea: 2610.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + H <=> AC5H9-D + H2 # Reaction 4088 rate-constant: {A: 3.72e+05, b: 2.52, Ea: 7210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10 + H <=> AC5H9-C + H2 # Reaction 4089 rate-constant: {A: 1.0e+04, b: 2.92, Ea: 3370.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10 + H <=> BC5H9-C + H2 # Reaction 4090 rate-constant: {A: 4.38e+05, b: 2.44, Ea: 1.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10 + H <=> CC5H9-B + H2 # Reaction 4091 rate-constant: {A: 1.1e+04, b: 3.03, Ea: 3110.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> CC5H9-A + H2 # Reaction 4092 rate-constant: {A: 1.25e+05, b: 2.71, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> CC5H9-B + H2 # Reaction 4093 rate-constant: {A: 1.94e+06, b: 2.2, Ea: 2310.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> CC5H9-C + H2 # Reaction 4094 rate-constant: {A: 2.63e+05, b: 2.48, Ea: 9710.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + H <=> CC5H9-D + H2 # Reaction 4095 rate-constant: {A: 7.28e+05, b: 2.43, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + HO2 <=> C5H91-1 + H2O2 # Reaction 4096 rate-constant: {A: 957.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C5H10-1 + HO2 <=> C5H91-2 + H2O2 # Reaction 4097 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C5H10-1 + HO2 <=> C5H91-3 + H2O2 # Reaction 4098 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H10-1 + HO2 <=> C5H91-4 + H2O2 # Reaction 4099 rate-constant: {A: 78.76, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C5H10-1 + HO2 <=> C5H91-5 + H2O2 # Reaction 4100 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: SD !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: C5H10-1 + O <=> C5H91-1 + OH # Reaction 4101 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C5H10-1 + O <=> C5H91-2 + OH # Reaction 4102 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C5H10-1 + O <=> C5H91-3 + OH # Reaction 4103 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H10-1 + O <=> C5H91-4 + OH # Reaction 4104 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C5H10-1 + O <=> C5H91-5 + OH # Reaction 4105 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C5H10-1 + O2 <=> C5H91-1 + HO2 # Reaction 4106 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + O2 <=> C5H91-2 + HO2 # Reaction 4107 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + O2 <=> C5H91-3 + HO2 # Reaction 4108 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H10-1 + O2 <=> C5H91-4 + HO2 # Reaction 4109 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + O2 <=> C5H91-5 + HO2 # Reaction 4110 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + OH <=> C5H91-1 + H2O # Reaction 4111 rate-constant: {A: 6.93e+06, b: 1.92, Ea: 4962.0} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C5H10-1 + OH <=> C5H91-2 + H2O # Reaction 4112 rate-constant: {A: 3.0e+06, b: 1.97, Ea: 2848.0} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C5H10-1 + OH <=> C5H91-3 + H2O # Reaction 4113 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C5H10-1 + OH <=> C5H91-4 + H2O # Reaction 4114 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + OH <=> C5H91-5 + H2O # Reaction 4115 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + CH3 <=> C5H91-3 + CH4 # Reaction 4116 rate-constant: {A: 78.9, b: 3.24, Ea: 7030.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H10-2 + CH3 <=> C5H92-2 + CH4 # Reaction 4117 rate-constant: {A: 8.15e+05, b: 1.87, Ea: 1.379e+04} note: '\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING' - equation: C5H10-2 + CH3 <=> C5H92-3 + CH4 # Reaction 4118 rate-constant: {A: 8.15e+05, b: 1.87, Ea: 1.379e+04} note: '\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING' - equation: C5H10-2 + CH3 <=> C5H92-4 + CH4 # Reaction 4119 rate-constant: {A: 240.0, b: 3.09, Ea: 5730.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H10-2 + CH3 <=> C5H92-5 + CH4 # Reaction 4120 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: C5H10-2 + CH3O <=> C5H91-3 + CH3OH # Reaction 4121 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 4858.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + CH3O <=> C5H92-4 + CH3OH # Reaction 4122 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 2971.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + CH3O <=> C5H92-5 + CH3OH # Reaction 4123 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C5H10-2 + CH3O2 <=> C5H91-3 + CH3O2H # Reaction 4124 rate-constant: {A: 0.344, b: 4.0, Ea: 1.4103e+04} note: |- DONG 0601 C5H10-2+CH3O2<=>C5H91-3+CH3O2H +1.72000000E-001 +4.00000000E+000 +1.41030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C5H10-2+CH3O2<=>C5H92-4+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C5H10-2+CH3O2<=>C5H92-5+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING \Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING - equation: C5H10-2 + CH3O2 <=> C5H92-4 + CH3O2H # Reaction 4125 rate-constant: {A: 0.782, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H10-2 + CH3O2 <=> C5H92-5 + CH3O2H # Reaction 4126 rate-constant: {A: 10.4, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: C5H10-2 + H <=> C5H91-3 + H2 # Reaction 4127 rate-constant: {A: 1.059e+04, b: 2.98, Ea: 3377.9} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-2 + H <=> C5H92-2 + H2 # Reaction 4128 rate-constant: {A: 4.814e+05, b: 2.436, Ea: 1.02493e+04} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-2 + H <=> C5H92-3 + H2 # Reaction 4129 rate-constant: {A: 7.349e+05, b: 2.387, Ea: 1.01723e+04} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-2 + H <=> C5H92-4 + H2 # Reaction 4130 rate-constant: {A: 5.465e+05, b: 2.47, Ea: 2741.41} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-2 + H <=> C5H92-5 + H2 # Reaction 4131 rate-constant: {A: 2.52e+05, b: 2.625, Ea: 7010.59} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H10-2 + HO2 <=> C5H92-2 + H2O2 # Reaction 4132 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C5H10-2 + HO2 <=> C5H92-3 + H2O2 # Reaction 4133 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C5H10-2 + HO2 <=> C5H91-3 + H2O2 # Reaction 4134 rate-constant: {A: 0.344, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H10-2 + HO2 <=> C5H92-4 + H2O2 # Reaction 4135 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H10-2 + HO2 <=> C5H92-5 + H2O2 # Reaction 4136 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: SD !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: C5H10-2 + O <=> C5H91-3 + OH # Reaction 4137 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H10-2 + O <=> C5H92-2 + OH # Reaction 4138 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C5H10-2 + O <=> C5H92-3 + OH # Reaction 4139 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C5H10-2 + O <=> C5H92-4 + OH # Reaction 4140 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H10-2 + O <=> C5H92-5 + OH # Reaction 4141 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C5H10-2 + O2 <=> C5H91-3 + HO2 # Reaction 4142 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H10-2 + O2 <=> C5H92-2 + HO2 # Reaction 4143 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + O2 <=> C5H92-3 + HO2 # Reaction 4144 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + O2 <=> C5H92-4 + HO2 # Reaction 4145 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H10-2 + O2 <=> C5H92-5 + HO2 # Reaction 4146 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H91-3 + H2O # Reaction 4147 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H92-2 + H2O # Reaction 4148 rate-constant: {A: 3.0e+06, b: 1.97, Ea: 2848.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H92-3 + H2O # Reaction 4149 rate-constant: {A: 3.0e+06, b: 1.97, Ea: 2848.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H92-4 + H2O # Reaction 4150 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H92-5 + H2O # Reaction 4151 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 + CH3 (+M) <=> C6H12-3 (+M) # Reaction 4152 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALLYLIC_RADICALREACTIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-3 + CH3 (+M) <=> I3C6D1 (+M) # Reaction 4153 type: falloff low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-4 + CH3 (+M) <=> IC6D3 (+M) # Reaction 4154 type: falloff low-P-rate-constant: {A: 7.82e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 2.0e+14, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 3212.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10-1 + O <=> PC4H8CHO-1 + H # Reaction 4155 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING - equation: C5H10-1 + O <=> NC3H7COCH2 + H # Reaction 4156 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-1 + O <=> CH2CHO + NC3H7 # Reaction 4157 rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-1 + O <=> PC4H9 + HCO # Reaction 4158 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-1 + O <=> C4H8-1 + CH2O # Reaction 4159 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> CH3CH2CHCOCH3 + H # Reaction 4160 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> CH3CHCOC2H5 + H # Reaction 4161 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> C3H6CHO-1 + CH3 # Reaction 4162 rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> CH3CHCHO + C2H5 # Reaction 4163 rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> NC3H7 + CH3CO # Reaction 4164 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> C3H6 + CH3CHO # Reaction 4165 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> C2H5 + C2H5CO # Reaction 4166 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-2 + O <=> C2H4 + C2H5CHO # Reaction 4167 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C5H10-1 + OH <=> C5H10OH12 # Reaction 4168 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.65e+39, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 5.58e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 2.55e+63, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 2.57e+26, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 2.9e+72, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 2.33e+23, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 2.3e+26, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 4.47e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 1.24e+25, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 6.87e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 5.58e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 1.48e+21, b: -2.39, Ea: 5543.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING - equation: C5H10-1 + OH <=> C5H10OH21 # Reaction 4169 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H10OH23 # Reaction 4170 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C5H10-2 + OH <=> C5H10OH32 # Reaction 4171 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C5H92-4 <=> C5H81-3 + H # Reaction 4172 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09460972e+67, b: -16.6286436, Ea: 6.61934334e+04} - {P: 0.1 atm, A: 2.1568638e+65, b: -15.6201849, Ea: 6.85896064e+04} - {P: 1.0 atm, A: 4.21936754e+56, b: -12.6473481, Ea: 6.7251992e+04} - {P: 10.0 atm, A: 2.04084159e+40, b: -7.562109, Ea: 6.12364986e+04} - {P: 100.0 atm, A: 2.770531e+23, b: -2.43958449, Ea: 5.39457045e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 1,3-PENTADIENE+H<=>WELLS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H92-5 <=> C5H81-3 + H # Reaction 4173 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.56070799e+16, b: -1.7547286, Ea: 3.36569686e+04} - {P: 1.0 atm, A: 1.39770375e+29, b: -5.23321016, Ea: 4.01650056e+04} - {P: 10.0 atm, A: 1.14578834e+30, b: -5.12686718, Ea: 4.31331274e+04} - {P: 100.0 atm, A: 1.9949684e+17, b: -1.16189802, Ea: 3.82877291e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C5H91-1 # Reaction 4174 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.91e+08, b: 0.0, Ea: 4860.0} - {P: 0.1 atm, A: 5.1e-10, b: 6.16, Ea: 158.4} - {P: 1.0 atm, A: 5.56e-04, b: 4.56, Ea: 3239.0} - {P: 10.0 atm, A: 3.44e+26, b: -4.5, Ea: 1.739e+04} - {P: 10.0 atm, A: 6.86e-09, b: 6.2, Ea: 3177.0} - {P: 100.0 atm, A: 2.14e+22, b: -2.73, Ea: 2.087e+04} - {P: 100.0 atm, A: 7.76e-04, b: 4.34, Ea: 5139.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> C5H81-3 + H # Reaction 4175 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.2129672e+60, b: -15.3083205, Ea: 5.04970509e+04} - {P: 0.1 atm, A: 5.20168111e+61, b: -15.2053706, Ea: 5.42964392e+04} - {P: 1.0 atm, A: 2.84492457e+49, b: -11.1998148, Ea: 5.10556578e+04} - {P: 10.0 atm, A: 4.05349113e+31, b: -5.68568965, Ea: 4.40375054e+04} - {P: 100.0 atm, A: 2.28419787e+20, b: -2.21376206, Ea: 3.94372469e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H81-3 + H # Reaction 4176 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.59613078e+72, b: -18.6176077, Ea: 6.70569469e+04} - {P: 0.1 atm, A: 3.33991068e+67, b: -16.6277889, Ea: 6.80213855e+04} - {P: 1.0 atm, A: 1.3145584e+55, b: -12.5932275, Ea: 6.48530749e+04} - {P: 10.0 atm, A: 2.64364111e+39, b: -7.71771892, Ea: 5.90346432e+04} - {P: 100.0 atm, A: 4.73701565e+25, b: -3.52545692, Ea: 5.32702082e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C5H91-5 # Reaction 4177 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.12e+26, b: -5.73, Ea: 8029.0} - {P: 0.1 atm, A: 2.03e+153, b: -43.8, Ea: 6.68e+04} - {P: 0.1 atm, A: 1.25e+26, b: -5.25, Ea: 9282.0} - {P: 1.0 atm, A: 1.96e+30, b: -6.23, Ea: 1.324e+04} - {P: 1.0 atm, A: 7.2e+153, b: -41.47, Ea: 9.395e+04} - {P: 10.0 atm, A: 1.5e+22, b: -3.28, Ea: 1.52e+04} - {P: 10.0 atm, A: 96.3, b: -2.68, Ea: -1.1e+04} - {P: 100.0 atm, A: 1.34e+48, b: -10.64, Ea: 3.368e+04} - {P: 100.0 atm, A: 7.64e+04, b: 1.59, Ea: 9885.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C5H92-2 # Reaction 4178 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.1e+30, b: -6.69, Ea: 8289.0} - {P: 0.1 atm, A: 2.59e+61, b: -15.84, Ea: 2.225e+04} - {P: 0.1 atm, A: 3.9e+25, b: -4.73, Ea: 8478.0} - {P: 1.0 atm, A: 2.61e+31, b: -5.92, Ea: 1.432e+04} - {P: 1.0 atm, A: 1.98e+07, b: -0.39, Ea: -593.4} - {P: 10.0 atm, A: 1.69e+16, b: -0.99, Ea: 1.165e+04} - {P: 10.0 atm, A: 1.03e-19, b: -2.55, Ea: -4.273e+04} - {P: 100.0 atm, A: 2.29e+45, b: -9.32, Ea: 3.214e+04} - {P: 100.0 atm, A: 6570.0, b: 2.35, Ea: 6502.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> CH2CYC3H4CH3 # Reaction 4179 rate-constant: {A: 1.53e+11, b: 0.0, Ea: 5031.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: 10 ATM RATE CONSTANT' - equation: C5H81-3 + H <=> CC5H9-A # Reaction 4180 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.11e+12, b: 0.0, Ea: 3856.0} - {P: 0.1 atm, A: 0.241, b: 4.42, Ea: 488.1} - {P: 1.0 atm, A: 6300.0, b: 2.96, Ea: 1542.0} - {P: 10.0 atm, A: 3.71e+12, b: 0.25, Ea: 5475.0} - {P: 10.0 atm, A: 33.0, b: 3.47, Ea: 981.2} - {P: 100.0 atm, A: 6.33e+35, b: -6.47, Ea: 2.048e+04} - {P: 100.0 atm, A: 1.36e+11, b: 0.44, Ea: 4820.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> CYC5H9 # Reaction 4181 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.3e+93, b: -26.36, Ea: 3.192e+04} - {P: 0.01 atm, A: 7.8e+153, b: -48.71, Ea: 3.675e+04} - {P: 0.1 atm, A: 9.75e+77, b: -21.12, Ea: 3.161e+04} - {P: 0.1 atm, A: 1.27e+50, b: -13.32, Ea: 1.607e+04} - {P: 1.0 atm, A: 1.38e+43, b: -10.16, Ea: 2.09e+04} - {P: 1.0 atm, A: 3.95e+128, b: -41.95, Ea: 2.763e+04} - {P: 10.0 atm, A: 2.51e+41, b: -9.17, Ea: 2.71e+04} - {P: 10.0 atm, A: 5.16e+22, b: -10.41, Ea: -1.325e+04} - {P: 100.0 atm, A: 2.35e+47, b: -11.21, Ea: 3.369e+04} - {P: 100.0 atm, A: 3.78e+63, b: -15.07, Ea: 5.008e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H92-4 # Reaction 4182 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49117795e+70, b: -18.1872727, Ea: 5.5450515e+04} - {P: 0.1 atm, A: 1.49152045e+62, b: -15.4569476, Ea: 5.42263685e+04} - {P: 1.0 atm, A: 3.51164332e+50, b: -11.7231418, Ea: 5.0800385e+04} - {P: 10.0 atm, A: 1.01421261e+37, b: -7.50943543, Ea: 4.57985686e+04} - {P: 100.0 atm, A: 1.24629387e+21, b: -2.68105332, Ea: 3.8900418e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H92-4<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H92-4 <=> C5H92-5 # Reaction 4183 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 8.53975143e+38, b: -8.28011203, Ea: 5.21680793e+04} - {P: 1.0 atm, A: 4.28316429e+48, b: -10.8248062, Ea: 6.06364143e+04} - {P: 10.0 atm, A: 1.13347148e+42, b: -8.5187942, Ea: 6.11456589e+04} - {P: 100.0 atm, A: 8.82697342e+25, b: -3.54847643, Ea: 5.503359e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 <=> C5H92-4 # Reaction 4184 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.58420848e+46, b: -11.0528517, Ea: 3.64274988e+04} - {P: 1.0 atm, A: 7.55585133e+57, b: -14.0780012, Ea: 4.75239017e+04} - {P: 10.0 atm, A: 1.24679911e+52, b: -11.9256989, Ea: 5.07626155e+04} - {P: 100.0 atm, A: 9.87411665e+25, b: -4.06236105, Ea: 4.10688062e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 <=> C5H92-4 # Reaction 4185 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.95238353e-79, b: 23.4104534, Ea: -3.66365914e+04} - {P: 0.1 atm, A: 4.36232422e+94, b: -26.0585122, Ea: 6.81960139e+04} - {P: 1.0 atm, A: 4.44379799e+79, b: -20.9513829, Ea: 6.42188108e+04} - {P: 10.0 atm, A: 5.87600907e+63, b: -15.6456238, Ea: 6.10742617e+04} - {P: 100.0 atm, A: 5.23533002e+43, b: -9.33463366, Ea: 5.42291203e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-4 <=> CH3CYC3H3CH3-3 # Reaction 4186 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 8.6704231e+42, b: -9.51295237, Ea: 5.93772355e+04} - {P: 100.0 atm, A: 4.52561046e+37, b: -7.55604573, Ea: 5.93468625e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-4 <=> C5H82-3 + H # Reaction 4187 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.04322488e+61, b: -15.8146763, Ea: 7.47096051e+04} - {P: 0.1 atm, A: 5.90259537e+69, b: -17.6054172, Ea: 8.08589187e+04} - {P: 1.0 atm, A: 8.36201737e+68, b: -16.7105889, Ea: 8.40663738e+04} - {P: 10.0 atm, A: 2.60727536e+56, b: -12.53291, Ea: 8.13194603e+04} - {P: 100.0 atm, A: 8.78905346e+35, b: -6.20170984, Ea: 7.33389571e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82-3 + H <=> C4H612 + CH3 # Reaction 4188 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.9057892e+13, b: -0.0645457167, Ea: 5125.65059} - {P: 0.1 atm, A: 6.595798e+19, b: -1.92034174, Ea: 9620.02386} - {P: 1.0 atm, A: 3.11375645e+28, b: -4.34082675, Ea: 1.64006037e+04} - {P: 10.0 atm, A: 1.00193454e+32, b: -5.19747122, Ea: 2.17061793e+04} - {P: 100.0 atm, A: 1.04616878e+23, b: -2.42241542, Ea: 2.08926867e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82-3 + H <=> C2H3 + C3H6 # Reaction 4189 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.00479067e+09, b: 0.360746877, Ea: 7816.58911} - {P: 0.1 atm, A: 2.02914986e+15, b: -1.26096728, Ea: 1.16910705e+04} - {P: 1.0 atm, A: 1.01099895e+29, b: -5.10072238, Ea: 2.20882629e+04} - {P: 10.0 atm, A: 5.5318639e+39, b: -7.92400305, Ea: 3.4365703e+04} - {P: 100.0 atm, A: 8.67076493e+30, b: -4.99462082, Ea: 3.90544952e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82-3 + H <=> C2H4 + C3H5-A # Reaction 4190 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.57667411e+05, b: 1.57116555, Ea: 4703.47475} - {P: 0.1 atm, A: 1.02441567e+10, b: 0.200568544, Ea: 7922.80247} - {P: 1.0 atm, A: 4.38128158e+21, b: -3.06740202, Ea: 1.65885885e+04} - {P: 10.0 atm, A: 1.3037535e+31, b: -5.57993353, Ea: 2.68637118e+04} - {P: 100.0 atm, A: 1.21369396e+27, b: -4.07792333, Ea: 3.27196852e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82-3 + H <=> C2H4 + C3H5-S # Reaction 4191 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.82500326e+06, b: 1.85360585, Ea: 8451.76995} - {P: 0.1 atm, A: 7.91745475e+09, b: 0.997802887, Ea: 1.04645102e+04} - {P: 1.0 atm, A: 9.69680142e+19, b: -1.84916398, Ea: 1.77412508e+04} - {P: 10.0 atm, A: 4.29079109e+30, b: -4.72362386, Ea: 2.82063494e+04} - {P: 100.0 atm, A: 2.00879431e+21, b: -1.72463929, Ea: 3.02938481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H92-5 # Reaction 4192 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.14853074e+34, b: -7.48964398, Ea: 3.70704056e+04} - {P: 1.0 atm, A: 2.61187535e+33, b: -6.81561175, Ea: 3.84780116e+04} - {P: 10.0 atm, A: 1.13207016e+27, b: -4.72275267, Ea: 3.70171507e+04} - {P: 100.0 atm, A: 3.8199064e+16, b: -1.51689945, Ea: 3.27142961e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H92-4<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H92-2 <=> C5H92-5 # Reaction 4193 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.50267807e+35, b: -8.09902011, Ea: 2.19626248e+04} - {P: 1.0 atm, A: 3.19184638e+34, b: -7.38162492, Ea: 2.47813193e+04} - {P: 10.0 atm, A: 8.7520696e+27, b: -5.07035413, Ea: 2.43025449e+04} - {P: 100.0 atm, A: 2.10714581e+18, b: -2.04929536, Ea: 2.09598518e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5 <=> C2H4 + C3H5-S # Reaction 4194 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 9.07373099e+32, b: -7.05491519, Ea: 4.20837351e+04} - {P: 1.0 atm, A: 2.37284614e+39, b: -8.32647, Ea: 4.69166073e+04} - {P: 10.0 atm, A: 4.06034781e+39, b: -7.88550087, Ea: 5.02249557e+04} - {P: 100.0 atm, A: 4.28641027e+25, b: -3.50219655, Ea: 4.51856616e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 <=> C5H92-5 # Reaction 4195 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.49422187e-30, b: 11.0839969, Ea: 1.09800145e+04} - {P: 1.0 atm, A: 9.58777546e+36, b: -8.43028164, Ea: 4.20199599e+04} - {P: 10.0 atm, A: 6.09768843e+47, b: -11.0413943, Ea: 5.08341332e+04} - {P: 100.0 atm, A: 2.49499316e+34, b: -6.68655056, Ea: 4.72149825e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5 <=> C4H6 + CH3 # Reaction 4196 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.5e+19, b: -2.52, Ea: 2.801e+04} - {P: 0.1 atm, A: 5.75e+51, b: -12.28, Ea: 4.268e+04} - {P: 0.1 atm, A: 1.27e+11, b: 0.27, Ea: 2.706e+04} - {P: 1.0 atm, A: 1.95e+45, b: -9.69, Ea: 4.528e+04} - {P: 1.0 atm, A: 8.84e+16, b: -1.77, Ea: 2.944e+04} - {P: 10.0 atm, A: 5.88e+50, b: -10.98, Ea: 5.319e+04} - {P: 10.0 atm, A: 2.63e+05, b: 1.95, Ea: 2.765e+04} - {P: 100.0 atm, A: 6.56e+52, b: -11.28, Ea: 6.074e+04} - {P: 100.0 atm, A: 2.61, b: 3.41, Ea: 2.717e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5 <=> C3H4-P + C2H5 # Reaction 4197 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.46e+31, b: -7.13, Ea: 4.253e+04} - {P: 0.1 atm, A: 8.17e+45, b: -10.94, Ea: 4.795e+04} - {P: 0.1 atm, A: 1.01e+32, b: -8.97, Ea: 3.572e+04} - {P: 1.0 atm, A: 4.25e+37, b: -7.61, Ea: 4.845e+04} - {P: 1.0 atm, A: 3.38e+22, b: -6.79, Ea: 3.033e+04} - {P: 10.0 atm, A: 2.23e+27, b: -4.12, Ea: 4.77e+04} - {P: 10.0 atm, A: 4.79e+07, b: -1.3, Ea: 2.969e+04} - {P: 100.0 atm, A: 2.26e+90, b: -22.34, Ea: 8.722e+04} - {P: 100.0 atm, A: 2.34e+09, b: 1.19, Ea: 4.171e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5 <=> CYC4H6-2-CH3 # Reaction 4198 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.93965098e+45, b: -11.7529208, Ea: 4.49531881e+04} - {P: 1.0 atm, A: 2.66264386e+49, b: -12.2492435, Ea: 4.95219209e+04} - {P: 10.0 atm, A: 5.25620928e+44, b: -10.309648, Ea: 5.08846636e+04} - {P: 100.0 atm, A: 2.20037935e+27, b: -4.87803903, Ea: 4.45389923e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H91-4 # Reaction 4199 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.92563563e+74, b: -19.929607, Ea: 6.46679102e+04} - {P: 0.1 atm, A: 4.23521519e+79, b: -20.8927597, Ea: 7.10150887e+04} - {P: 1.0 atm, A: 9.34895301e+67, b: -16.9415912, Ea: 6.89355083e+04} - {P: 10.0 atm, A: 4.41785042e+46, b: -10.2856229, Ea: 6.10432781e+04} - {P: 100.0 atm, A: 6.86962943e+28, b: -4.80709049, Ea: 5.37146174e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H91-4<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-4 <=> C5H91-5 # Reaction 4200 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 4.09653615e+90, b: -25.0431313, Ea: 5.7238265e+04} - {P: 1.0 atm, A: 4.56607816e+18, b: -2.79710836, Ea: 2.93764431e+04} - {P: 10.0 atm, A: 8415.75989, b: 1.88058195, Ea: 2.57285576e+04} - {P: 100.0 atm, A: 1.12718677e+28, b: -5.02892624, Ea: 4.15706028e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> CH2CYC3H4CH3 # Reaction 4201 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.18e+07, b: 0.0, Ea: 1.014e+04} - {P: 0.1 atm, A: 2.25e+08, b: 0.0, Ea: 1.029e+04} - {P: 1.0 atm, A: 6.65e+08, b: 0.0, Ea: 9877.0} - {P: 10.0 atm, A: 14.2, b: 2.78, Ea: 8058.0} - {P: 100.0 atm, A: 6.58e+05, b: 1.47, Ea: 9709.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H4CH3 <=> CC5H9-A # Reaction 4202 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.6e+08, b: 0.0, Ea: 4126.0} - {P: 0.1 atm, A: 8.15e+09, b: 0.0, Ea: 4786.0} - {P: 1.0 atm, A: 5.26e+10, b: 0.0, Ea: 5103.0} - {P: 10.0 atm, A: 5.68e+08, b: 0.91, Ea: 4979.0} - {P: 100.0 atm, A: 1.18e+11, b: 0.37, Ea: 6077.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> CC5H9-A # Reaction 4203 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.56e+09, b: -0.15, Ea: 9278.0} - {P: 0.1 atm, A: 3.68e+12, b: -0.96, Ea: 1.091e+04} - {P: 1.0 atm, A: 8.78e+16, b: -2.14, Ea: 1.295e+04} - {P: 1.0 atm, A: 3.04e+76, b: -18.83, Ea: 5.77e+04} - {P: 10.0 atm, A: 7.64e+167, b: -43.79, Ea: 1.403e+05} - {P: 10.0 atm, A: 1.99e+13, b: -0.78, Ea: 1.293e+04} - {P: 100.0 atm, A: 1.22e+39, b: -9.37, Ea: 2.007e+04} - {P: 100.0 atm, A: 7.22e+15, b: -1.32, Ea: 1.673e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> C3H5-A + C2H4 # Reaction 4204 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.92e+55, b: -14.12, Ea: 4.344e+04} - {P: 0.01 atm, A: 2.65e+152, b: -47.85, Ea: 5.987e+04} - {P: 0.1 atm, A: 1.13e+71, b: -18.39, Ea: 5.461e+04} - {P: 0.1 atm, A: 8.45e+33, b: -7.45, Ea: 3.597e+04} - {P: 1.0 atm, A: 4.52e+52, b: -12.45, Ea: 5.01e+04} - {P: 1.0 atm, A: 2.34e+32, b: -6.94, Ea: 3.779e+04} - {P: 10.0 atm, A: 1.63e+41, b: -8.63, Ea: 5.046e+04} - {P: 10.0 atm, A: 6.91e+17, b: -2.42, Ea: 3.576e+04} - {P: 100.0 atm, A: 6.89e+34, b: -6.38, Ea: 5.411e+04} - {P: 100.0 atm, A: 0.639, b: 3.22, Ea: 3.29e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> C4H6 + CH3 # Reaction 4205 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.8e+58, b: -14.55, Ea: 4.614e+04} - {P: 0.01 atm, A: 2.75e+152, b: -47.35, Ea: 6.106e+04} - {P: 0.1 atm, A: 1.05e+70, b: -17.52, Ea: 5.492e+04} - {P: 0.1 atm, A: 1.72e+27, b: -4.98, Ea: 3.329e+04} - {P: 1.0 atm, A: 2.2e+61, b: -14.56, Ea: 5.4e+04} - {P: 1.0 atm, A: 6.9e+22, b: -3.44, Ea: 3.258e+04} - {P: 10.0 atm, A: 6.81e+45, b: -9.68, Ea: 4.898e+04} - {P: 10.0 atm, A: 9.83e+20, b: -2.78, Ea: 3.307e+04} - {P: 100.0 atm, A: 4.69e+26, b: -3.87, Ea: 4.184e+04} - {P: 100.0 atm, A: 5.99e+16, b: -1.68, Ea: 3.234e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> C2H3 + C3H6 # Reaction 4206 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.64508392e+63, b: -16.0316372, Ea: 5.37906232e+04} - {P: 0.1 atm, A: 1.22171917e+67, b: -16.6570525, Ea: 5.89415496e+04} - {P: 1.0 atm, A: 4.30574186e+55, b: -12.8337456, Ea: 5.63677544e+04} - {P: 10.0 atm, A: 1.36789941e+38, b: -7.37693794, Ea: 4.98875091e+04} - {P: 100.0 atm, A: 7.42302529e+24, b: -3.29557835, Ea: 4.44900626e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> C5H8D14 + H # Reaction 4207 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.61175091e+62, b: -15.8968073, Ea: 5.35610832e+04} - {P: 0.1 atm, A: 2.25473818e+66, b: -16.4922934, Ea: 5.87385589e+04} - {P: 1.0 atm, A: 6.56025877e+54, b: -12.6339462, Ea: 5.62020589e+04} - {P: 10.0 atm, A: 7.02316016e+36, b: -7.02811157, Ea: 4.95409428e+04} - {P: 100.0 atm, A: 1.19882914e+24, b: -3.07979384, Ea: 4.43961154e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> CYC4H6-3-CH3 # Reaction 4208 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.00024769e+64, b: -17.3026146, Ea: 4.90073289e+04} - {P: 0.1 atm, A: 5.23771362e+67, b: -17.8191798, Ea: 5.39192673e+04} - {P: 1.0 atm, A: 2.41727298e+54, b: -13.4143675, Ea: 5.06490229e+04} - {P: 10.0 atm, A: 1.61642122e+36, b: -7.72494843, Ea: 4.40278676e+04} - {P: 100.0 atm, A: 1.1645096e+25, b: -4.22884053, Ea: 3.99545064e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C5H91-4 # Reaction 4209 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 8.53005196e+21, b: -3.39988284, Ea: 1.70386768e+04} - {P: 100.0 atm, A: 1.37460583e+19, b: -2.32776659, Ea: 1.73360667e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2 <=> C5H91-4 # Reaction 4210 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.40209991e+51, b: -13.7143257, Ea: 3.34974138e+04} - {P: 0.1 atm, A: 2.5282807e+67, b: -18.0960581, Ea: 4.49789463e+04} - {P: 1.0 atm, A: 2.25993022e+54, b: -13.6834647, Ea: 4.39931121e+04} - {P: 10.0 atm, A: 3.54881046e+37, b: -8.17456016, Ea: 4.24671545e+04} - {P: 100.0 atm, A: 4.40953622e+30, b: -5.67573313, Ea: 4.49008994e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-3-CH3 <=> C2H2 + NC3H7 # Reaction 4211 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.57450993e+52, b: -13.6770376, Ea: 5.16704753e+04} - {P: 0.1 atm, A: 4.44378605e+60, b: -15.2863083, Ea: 5.83175412e+04} - {P: 1.0 atm, A: 1.02044723e+64, b: -15.5933116, Ea: 6.50000913e+04} - {P: 10.0 atm, A: 5.38214542e+60, b: -14.0222401, Ea: 6.99923639e+04} - {P: 100.0 atm, A: 5.87561682e+45, b: -9.20199243, Ea: 6.97338684e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-3-CH3 <=> C2H3 + C3H6 # Reaction 4212 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.74172456e+60, b: -15.3971618, Ea: 4.96043002e+04} - {P: 0.1 atm, A: 1.61443675e+64, b: -15.8560051, Ea: 5.52554141e+04} - {P: 1.0 atm, A: 2.81014858e+62, b: -14.7807719, Ea: 5.96539955e+04} - {P: 10.0 atm, A: 4.82294003e+51, b: -11.1394541, Ea: 6.00234547e+04} - {P: 100.0 atm, A: 2.84425076e+28, b: -4.04098957, Ea: 5.30195479e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-3-CH3 <=> C2H4 + C3H5-A # Reaction 4213 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.89402945e+64, b: -16.6052845, Ea: 4.77726909e+04} - {P: 0.1 atm, A: 3.41892779e+62, b: -15.6730243, Ea: 5.10245434e+04} - {P: 1.0 atm, A: 9.25983035e+51, b: -12.1318276, Ea: 5.05575073e+04} - {P: 10.0 atm, A: 4.7843738e+35, b: -6.9886065, Ea: 4.70721372e+04} - {P: 100.0 atm, A: 4.65195732e+17, b: -1.44398431, Ea: 4.25619684e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H91-5 # Reaction 4214 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.15842901e+37, b: -9.38382519, Ea: 5.00121198e+04} - {P: 1.0 atm, A: 1.54059117e+43, b: -10.3927242, Ea: 5.53254765e+04} - {P: 10.0 atm, A: 1.39453524e+45, b: -10.4035137, Ea: 5.98015208e+04} - {P: 100.0 atm, A: 4.33082752e+36, b: -7.41856253, Ea: 5.90543599e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H91-3<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-3 <=> CC5H9-A # Reaction 4215 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.0e-52, b: 19.47, Ea: 2.236e+04} - {P: 0.1 atm, A: 3.5e-38, b: 15.21, Ea: 2.681e+04} - {P: 1.0 atm, A: 1.33e-07, b: 5.19, Ea: 3.638e+04} - {P: 1.0 atm, A: 8.51e-18, b: 8.68, Ea: 3.289e+04} - {P: 10.0 atm, A: 5.78e+48, b: -11.05, Ea: 6.294e+04} - {P: 10.0 atm, A: 2.18e+05, b: 1.23, Ea: 3.975e+04} - {P: 100.0 atm, A: 6.19e+59, b: -13.9, Ea: 7.446e+04} - {P: 100.0 atm, A: 2.19e+18, b: -2.34, Ea: 4.807e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C4H6 + CH3 # Reaction 4216 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.19785116e+70, b: -17.5086009, Ea: 6.02034408e+04} - {P: 0.1 atm, A: 1.05806977e+65, b: -15.6256154, Ea: 6.03772419e+04} - {P: 1.0 atm, A: 7.97696504e+55, b: -12.5952424, Ea: 5.83744948e+04} - {P: 10.0 atm, A: 4.67282037e+43, b: -8.72898395, Ea: 5.43044152e+04} - {P: 100.0 atm, A: 3.32412168e+27, b: -3.80442204, Ea: 4.74978973e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C5H91-3 # Reaction 4217 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 1.78272259e-16, b: 7.88654201, Ea: 1.26574554e+04} - {P: 100.0 atm, A: 1.87760879e+29, b: -5.29783497, Ea: 3.80381005e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2 <=> C5H91-3 # Reaction 4218 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.73091658e-147, b: 44.8734274, Ea: -5.77915746e+04} - {P: 0.1 atm, A: 4.53227593e+152, b: -43.7589702, Ea: 9.19092202e+04} - {P: 1.0 atm, A: 5.7468684e+70, b: -18.9202604, Ea: 5.3823062e+04} - {P: 10.0 atm, A: 4.77985621e+43, b: -10.2873849, Ea: 4.50503844e+04} - {P: 100.0 atm, A: 1.02076939e+51, b: -11.7012453, Ea: 5.65168309e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H92-2 # Reaction 4219 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.02466632e+57, b: -14.381298, Ea: 5.55631614e+04} - {P: 1.0 atm, A: 8.31691821e+60, b: -14.9499886, Ea: 6.20012669e+04} - {P: 10.0 atm, A: 3.9997261e+53, b: -12.4565417, Ea: 6.33619828e+04} - {P: 100.0 atm, A: 1.17766604e+37, b: -7.46083657, Ea: 5.88699751e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H92-3 # Reaction 4220 rate-constant: {A: 1.66e+07, b: 1.734, Ea: 5.7446637e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> CYC3H4C2H5-2 # Reaction 4221 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.34489053e+62, b: -16.2928504, Ea: 6.52938137e+04} - {P: 1.0 atm, A: 2.94854495e+59, b: -14.8371075, Ea: 6.68938728e+04} - {P: 10.0 atm, A: 2.22112185e+50, b: -11.6418234, Ea: 6.57883196e+04} - {P: 100.0 atm, A: 3.50616367e+39, b: -8.09737262, Ea: 6.31210631e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 <=> C5H81-2 + H # Reaction 4222 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88107608e+58, b: -15.4038556, Ea: 7.19165469e+04} - {P: 0.1 atm, A: 2.89528344e+66, b: -17.1288123, Ea: 7.67237869e+04} - {P: 1.0 atm, A: 5.61878046e+64, b: -15.929652, Ea: 7.9510224e+04} - {P: 10.0 atm, A: 3.52751971e+58, b: -13.6041294, Ea: 8.01977372e+04} - {P: 100.0 atm, A: 5.14928925e+44, b: -9.15282285, Ea: 7.61198704e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-2 + H <=> C4H612 + CH3 # Reaction 4223 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.99020194, b: 3.25832969, Ea: 7845.45836} - {P: 0.1 atm, A: 2190.37637, b: 2.54459543, Ea: 9459.35763} - {P: 1.0 atm, A: 3.8391726e+12, b: -0.0812886584, Ea: 1.57698534e+04} - {P: 10.0 atm, A: 8.22731421e+26, b: -4.07251723, Ea: 2.71736892e+04} - {P: 100.0 atm, A: 3.42226821e+30, b: -4.84285851, Ea: 3.53508357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-2 + H <=> C2H2 + NC3H7 # Reaction 4224 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.4415017e-13, b: 7.45195326, Ea: 2664.14227} - {P: 0.1 atm, A: 1.17508399e-11, b: 7.01381704, Ea: 3661.39558} - {P: 1.0 atm, A: 1.17345363e-04, b: 5.02094212, Ea: 8350.84598} - {P: 10.0 atm, A: 1.80772383e+11, b: 0.736676984, Ea: 1.93286401e+04} - {P: 100.0 atm, A: 2.21344695e+25, b: -3.09859816, Ea: 3.25495009e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-2 + H <=> C2H3 + C3H6 # Reaction 4225 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.358144048, b: 3.61162104, Ea: 2607.53461} - {P: 0.1 atm, A: 3020.29179, b: 2.49273427, Ea: 5217.60417} - {P: 1.0 atm, A: 3.0900094e+15, b: -0.897658989, Ea: 1.38375614e+04} - {P: 10.0 atm, A: 1.89638746e+27, b: -4.09685718, Ea: 2.4999995e+04} - {P: 100.0 atm, A: 1.8411748e+21, b: -2.05716979, Ea: 2.86513084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-2 + H <=> C2H4 + C3H5-A # Reaction 4226 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.96753381e+18, b: -2.05507978, Ea: 4407.69635} - {P: 0.1 atm, A: 3.01824147e+21, b: -2.79433863, Ea: 6024.70374} - {P: 1.0 atm, A: 6.37891336e+29, b: -5.13697958, Ea: 1.21118297e+04} - {P: 10.0 atm, A: 5.67374412e+36, b: -6.98030047, Ea: 1.95883502e+04} - {P: 100.0 atm, A: 5.14088687e+34, b: -6.14513552, Ea: 2.43949066e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-2 + H <=> C2H4 + C3H5-S # Reaction 4227 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.38956116e+21, b: -2.42458143, Ea: 1.14041219e+04} - {P: 0.1 atm, A: 1.56871899e+22, b: -2.65585079, Ea: 1.19820633e+04} - {P: 1.0 atm, A: 2.06206859e+27, b: -4.09555968, Ea: 1.57826458e+04} - {P: 10.0 atm, A: 3.30807969e+35, b: -6.2973379, Ea: 2.41695557e+04} - {P: 100.0 atm, A: 5.78365114e+26, b: -3.49554481, Ea: 2.61277794e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-2 + H <=> C2H5 + C3H4-A # Reaction 4228 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.63386469e+13, b: 0.230270204, Ea: 5838.50709} - {P: 0.1 atm, A: 1.20226842e+15, b: -0.302099408, Ea: 7072.51679} - {P: 1.0 atm, A: 5.45396267e+21, b: -2.18524235, Ea: 1.176756e+04} - {P: 10.0 atm, A: 7.98545445e+28, b: -4.13854149, Ea: 1.8339016e+04} - {P: 100.0 atm, A: 1.73279375e+24, b: -2.61288047, Ea: 1.97241334e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 <=> C3H4-P + C2H5 # Reaction 4229 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.7366943e+38, b: -8.64707928, Ea: 3.81134138e+04} - {P: 1.0 atm, A: 2.08272734e+45, b: -10.0114938, Ea: 4.36070167e+04} - {P: 10.0 atm, A: 4.94443124e+43, b: -9.05242119, Ea: 4.57508456e+04} - {P: 100.0 atm, A: 4.20546789e+34, b: -6.08876203, Ea: 4.33860882e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H92-2<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H92-2 <=> C4H6 + CH3 # Reaction 4230 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.19e+29, b: -5.91, Ea: 2.679e+04} - {P: 0.1 atm, A: 8.47e+61, b: -15.55, Ea: 4.306e+04} - {P: 0.1 atm, A: 1.72e+17, b: -1.74, Ea: 2.609e+04} - {P: 1.0 atm, A: 9.6e+20, b: -2.25, Ea: 3.773e+04} - {P: 1.0 atm, A: 2.39e+10, b: 0.61, Ea: 2.634e+04} - {P: 10.0 atm, A: 3.36e+50, b: -11.01, Ea: 5.192e+04} - {P: 10.0 atm, A: 2.91, b: 3.3, Ea: 2.55e+04} - {P: 100.0 atm, A: 5.82e+52, b: -11.44, Ea: 6.086e+04} - {P: 100.0 atm, A: 7.88e-11, b: 6.37, Ea: 2.422e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 <=> C5H92-3 # Reaction 4231 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.68352664e+42, b: -11.2521126, Ea: 4.26899336e+04} - {P: 1.0 atm, A: 5.41881425e+57, b: -14.92368, Ea: 5.42438676e+04} - {P: 10.0 atm, A: 3.85329344e+60, b: -14.9795304, Ea: 6.21666892e+04} - {P: 100.0 atm, A: 5.37931283e+58, b: -13.7993714, Ea: 6.71330803e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> C5H92-2 # Reaction 4232 type: pressure-dependent-Arrhenius rate-constants: - {P: 100.0 atm, A: 2.23e-04, b: 4.68, Ea: 1.813e+04} - {P: 100.0 atm, A: 5.41e-11, b: 6.17, Ea: 1.325e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 <=> C5H8-2 + H # Reaction 4233 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.60743746e+35, b: -8.19830911, Ea: 3.98934252e+04} - {P: 1.0 atm, A: 4.55234477e+44, b: -10.2090858, Ea: 4.6177449e+04} - {P: 10.0 atm, A: 2.62668747e+44, b: -9.59267914, Ea: 4.92299939e+04} - {P: 100.0 atm, A: 7.89932241e+34, b: -6.43678073, Ea: 4.70416857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 <=> C5H81-2 + H # Reaction 4234 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.08521503e+33, b: -7.52194001, Ea: 4.2082138e+04} - {P: 1.0 atm, A: 2.14718429e+45, b: -10.4357274, Ea: 4.92201785e+04} - {P: 10.0 atm, A: 1.78961222e+47, b: -10.388167, Ea: 5.34356289e+04} - {P: 100.0 atm, A: 1.03384867e+38, b: -7.25071552, Ea: 5.1792661e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-2 + H <=> C4H612 + CH3 # Reaction 4235 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.17853546e+16, b: -1.01621474, Ea: 6353.65414} - {P: 0.1 atm, A: 3.66247313e+23, b: -3.06215843, Ea: 1.14104345e+04} - {P: 1.0 atm, A: 9.81960058e+31, b: -5.40159795, Ea: 1.82526067e+04} - {P: 10.0 atm, A: 2.24384168e+34, b: -5.91961393, Ea: 2.30569194e+04} - {P: 100.0 atm, A: 2.98783564e+24, b: -2.88926175, Ea: 2.17554434e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-2 + H <=> C2H4 + C3H5-S # Reaction 4236 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.47893681e+23, b: -3.24717271, Ea: 1.33026596e+04} - {P: 0.1 atm, A: 3.39898094e+24, b: -3.56898803, Ea: 1.41061808e+04} - {P: 1.0 atm, A: 3.49893694e+30, b: -5.25667321, Ea: 1.86410726e+04} - {P: 10.0 atm, A: 5.37952683e+37, b: -7.14458246, Ea: 2.68923928e+04} - {P: 100.0 atm, A: 7.33534311e+26, b: -3.73915899, Ea: 2.78143067e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-2 + H <=> C3H4-P + C2H5 # Reaction 4237 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.53197972e+17, b: -1.27354758, Ea: 1.05309309e+04} - {P: 0.1 atm, A: 3.71725167e+18, b: -1.44132414, Ea: 1.09375123e+04} - {P: 1.0 atm, A: 1.30843951e+22, b: -2.4430892, Ea: 1.34754512e+04} - {P: 10.0 atm, A: 1.53704573e+28, b: -4.10078632, Ea: 1.89894657e+04} - {P: 100.0 atm, A: 8.94937459e+23, b: -2.71116004, Ea: 2.04249926e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 <=> C4H6-1 + CH3 # Reaction 4238 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.61006457e+64, b: -16.2724386, Ea: 5.08381347e+04} - {P: 0.1 atm, A: 3.26092624e+62, b: -15.248157, Ea: 5.23943464e+04} - {P: 1.0 atm, A: 7.04013133e+56, b: -13.1840943, Ea: 5.23359897e+04} - {P: 10.0 atm, A: 2.10530118e+46, b: -9.75714973, Ea: 4.95558954e+04} - {P: 100.0 atm, A: 8.01679703e+32, b: -5.58241467, Ea: 4.45694446e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H92-3<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H92-3 <=> C4H612 + CH3 # Reaction 4239 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.15309622e+64, b: -16.1286375, Ea: 4.99223466e+04} - {P: 0.1 atm, A: 2.24828574e+61, b: -14.934115, Ea: 5.1082871e+04} - {P: 1.0 atm, A: 1.25134687e+55, b: -12.7235072, Ea: 5.05924385e+04} - {P: 10.0 atm, A: 2.74108171e+44, b: -9.28210333, Ea: 4.75686528e+04} - {P: 100.0 atm, A: 2.99021471e+31, b: -5.26100653, Ea: 4.26640835e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 <=> C5H82-3 + H # Reaction 4240 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.37497046e+63, b: -16.4500702, Ea: 5.30086226e+04} - {P: 0.1 atm, A: 2.8377485e+63, b: -15.9088209, Ea: 5.54969489e+04} - {P: 1.0 atm, A: 3.2619626e+59, b: -14.2859713, Ea: 5.65632583e+04} - {P: 10.0 atm, A: 5.06443726e+49, b: -11.0033856, Ea: 5.45681881e+04} - {P: 100.0 atm, A: 2.09446779e+35, b: -6.49234317, Ea: 4.94957721e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 <=> C5H8-2 + H # Reaction 4241 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.16471779e+64, b: -16.4389403, Ea: 5.2142861e+04} - {P: 0.1 atm, A: 1.88955773e+63, b: -15.6691614, Ea: 5.42179169e+04} - {P: 1.0 atm, A: 3.18345613e+58, b: -13.8301626, Ea: 5.4767918e+04} - {P: 10.0 atm, A: 1.81230853e+48, b: -10.4483129, Ea: 5.23745827e+04} - {P: 100.0 atm, A: 1.49527101e+34, b: -6.04852703, Ea: 4.72801641e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C5H91-5 # Reaction 4242 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 4.2459876e+29, b: -5.9731918, Ea: 1.59584584e+04} - {P: 100.0 atm, A: 7.53340189e+21, b: -3.43280987, Ea: 1.40127096e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H91-5<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-2 <=> C5H91-5 # Reaction 4243 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.41923559e+41, b: -10.3668078, Ea: 2.56184544e+04} - {P: 1.0 atm, A: 1.91120036e+43, b: -10.428596, Ea: 2.90697588e+04} - {P: 10.0 atm, A: 1.49983751e+37, b: -8.19252941, Ea: 2.90472982e+04} - {P: 100.0 atm, A: 1.10314038e+27, b: -4.88720181, Ea: 2.64152048e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-5 <=> CYC5H9 # Reaction 4244 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.21478455e+52, b: -13.4496656, Ea: 3.10066526e+04} - {P: 1.0 atm, A: 9.33331147e+44, b: -10.7492785, Ea: 2.96832353e+04} - {P: 10.0 atm, A: 4.34495599e+35, b: -7.69994296, Ea: 2.72704426e+04} - {P: 100.0 atm, A: 3.89570946e+24, b: -4.23757672, Ea: 2.33625098e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-5 <=> C2H4 + C3H5-A # Reaction 4245 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.63871242e+46, b: -10.9030189, Ea: 3.23177845e+04} - {P: 1.0 atm, A: 4.54113375e+45, b: -10.2757702, Ea: 3.43068904e+04} - {P: 10.0 atm, A: 1.06135578e+38, b: -7.64713598, Ea: 3.31758902e+04} - {P: 100.0 atm, A: 5.84471112e+27, b: -4.35938015, Ea: 3.00721367e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-5 <=> C5H8D14 + H # Reaction 4246 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.80673903e+35, b: -8.17252072, Ea: 4.31758648e+04} - {P: 1.0 atm, A: 2.67791685e+27, b: -5.40181142, Ea: 3.82575804e+04} - {P: 10.0 atm, A: 6.33445181e+42, b: -9.47367333, Ea: 4.75660024e+04} - {P: 100.0 atm, A: 3.94072243e+39, b: -8.02164489, Ea: 4.93610644e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC5H9 <=> C5H8D14 + H # Reaction 4247 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.89469902e+95, b: -26.1307033, Ea: 8.37379338e+04} - {P: 0.1 atm, A: 8.94369271e+74, b: -19.353918, Ea: 7.64995798e+04} - {P: 1.0 atm, A: 3.0458253e+68, b: -16.8661363, Ea: 7.63313031e+04} - {P: 10.0 atm, A: 1.23754026e+62, b: -14.3845353, Ea: 7.81920851e+04} - {P: 100.0 atm, A: 1.45764142e+46, b: -9.22867737, Ea: 7.58206436e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC5H9 <=> C4H6 + CH3 # Reaction 4248 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.07771558e+96, b: -26.1164085, Ea: 8.01739169e+04} - {P: 0.1 atm, A: 7.12900639e+85, b: -22.3755301, Ea: 7.96743824e+04} - {P: 1.0 atm, A: 1.41743354e+79, b: -19.8627443, Ea: 8.2681147e+04} - {P: 10.0 atm, A: 2.02032009e+65, b: -15.2534638, Ea: 8.38232955e+04} - {P: 100.0 atm, A: 6.24768329e+48, b: -9.94348113, Ea: 8.41814422e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC5H9 <=> C2H2 + NC3H7 # Reaction 4249 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.19367652e+77, b: -21.0385029, Ea: 8.23378867e+04} - {P: 0.1 atm, A: 2.57304019e+64, b: -16.5042574, Ea: 7.6507802e+04} - {P: 1.0 atm, A: 6.67148337e+67, b: -16.7979248, Ea: 8.00851619e+04} - {P: 10.0 atm, A: 7.8268803e+63, b: -14.9325807, Ea: 8.36652755e+04} - {P: 100.0 atm, A: 3.91630435e+52, b: -11.1004301, Ea: 8.53853581e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC5H9 <=> C2H3 + C3H6 # Reaction 4250 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9403992e+98, b: -26.977666, Ea: 8.50510601e+04} - {P: 0.1 atm, A: 2.09261575e+87, b: -22.9567516, Ea: 8.38296194e+04} - {P: 1.0 atm, A: 8.22288252e+78, b: -19.8934644, Ea: 8.54501513e+04} - {P: 10.0 atm, A: 1.68548038e+62, b: -14.4228421, Ea: 8.47295605e+04} - {P: 100.0 atm, A: 1.23322008e+48, b: -9.7346846, Ea: 8.71736383e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> CYC5H9 # Reaction 4251 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.57e+11, b: -0.96, Ea: 9331.0} - {P: 0.1 atm, A: 9.76e+20, b: -3.85, Ea: 1.341e+04} - {P: 1.0 atm, A: 3.34e+52, b: -13.3, Ea: 2.879e+04} - {P: 1.0 atm, A: 5.89e+27, b: -6.36, Ea: 1.544e+04} - {P: 10.0 atm, A: 5.91e+54, b: -13.69, Ea: 3.357e+04} - {P: 10.0 atm, A: 1.17e+21, b: -4.25, Ea: 1.477e+04} - {P: 100.0 atm, A: 1.45e+55, b: -13.5, Ea: 3.899e+04} - {P: 100.0 atm, A: 2.7e+13, b: -1.85, Ea: 1.384e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4 <=> CYC5H9 # Reaction 4252 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.45e+67, b: -18.85, Ea: 4.38e+04} - {P: 0.01 atm, A: 1.79e+41, b: -16.9, Ea: 4241.0} - {P: 0.1 atm, A: 1.11e+75, b: -20.52, Ea: 5.182e+04} - {P: 0.1 atm, A: 2.21e+153, b: -47.04, Ea: 6.734e+04} - {P: 1.0 atm, A: 9.7e+43, b: -10.97, Ea: 4.084e+04} - {P: 1.0 atm, A: 8.29e+153, b: -40.27, Ea: 1.562e+05} - {P: 10.0 atm, A: 4.39e-117, b: 35.27, Ea: -3.26e+04} - {P: 10.0 atm, A: 2.47e+44, b: -10.44, Ea: 4.886e+04} - {P: 100.0 atm, A: 3.59e+39, b: -14.74, Ea: 8925.0} - {P: 100.0 atm, A: 8.73e+39, b: -8.73, Ea: 5.412e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC5H9 <=> C3H5-A + C2H4 # Reaction 4253 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.08e+74, b: -18.96, Ea: 6.036e+04} - {P: 0.01 atm, A: 2.28e+60, b: -15.27, Ea: 5.138e+04} - {P: 0.1 atm, A: 4.17e+70, b: -17.34, Ea: 6.193e+04} - {P: 0.1 atm, A: 1.25e+54, b: -13.1, Ea: 5.13e+04} - {P: 1.0 atm, A: 1.07e+67, b: -15.85, Ea: 6.453e+04} - {P: 1.0 atm, A: 1.2e+43, b: -9.44, Ea: 4.996e+04} - {P: 10.0 atm, A: 3.24e+60, b: -13.52, Ea: 6.641e+04} - {P: 10.0 atm, A: 6.55e+29, b: -5.15, Ea: 4.771e+04} - {P: 100.0 atm, A: 4.82e+39, b: -7.18, Ea: 5.996e+04} - {P: 100.0 atm, A: 4.09e+25, b: -4.13, Ea: 4.679e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C5H91-2 # Reaction 4254 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 9.81909844e+35, b: -8.11036406, Ea: 3.14626989e+04} - {P: 100.0 atm, A: 3.6257664e+23, b: -4.04094175, Ea: 3.06753964e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H91-2<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-2 <=> C2H5 + C3H4-A # Reaction 4255 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.62398403e+46, b: -11.2433442, Ea: 3.91409563e+04} - {P: 0.1 atm, A: 2.53368666e+55, b: -13.2967072, Ea: 4.51557421e+04} - {P: 1.0 atm, A: 2.77177534e+53, b: -12.2544387, Ea: 4.70019055e+04} - {P: 10.0 atm, A: 3.09955291e+45, b: -9.5519469, Ea: 4.56583099e+04} - {P: 100.0 atm, A: 2.37700145e+33, b: -5.74557924, Ea: 4.14378295e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2 <=> C5H81-2 + H # Reaction 4256 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.70060422e+41, b: -10.3017881, Ea: 4.30107125e+04} - {P: 0.1 atm, A: 2.20202658e+55, b: -13.8848127, Ea: 5.04635792e+04} - {P: 1.0 atm, A: 1.28713233e+57, b: -13.80504, Ea: 5.42508604e+04} - {P: 10.0 atm, A: 1.53372319e+51, b: -11.5543061, Ea: 5.46878085e+04} - {P: 100.0 atm, A: 1.78826858e+38, b: -7.38863239, Ea: 5.09155447e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2 <=> C5H8-1 + H # Reaction 4257 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.22319768e+41, b: -10.1613665, Ea: 4.3283738e+04} - {P: 0.1 atm, A: 4.08929126e+55, b: -13.8614523, Ea: 5.07930845e+04} - {P: 1.0 atm, A: 5.22612749e+57, b: -13.8706936, Ea: 5.47325136e+04} - {P: 10.0 atm, A: 1.12301182e+52, b: -11.6826467, Ea: 5.53522609e+04} - {P: 100.0 atm, A: 1.37755125e+39, b: -7.51230513, Ea: 5.16681556e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C5H81-2 + H # Reaction 4258 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.98864963e+06, b: 2.11142091, Ea: 7567.71765} - {P: 0.1 atm, A: 5.0010949e+07, b: 1.82576056, Ea: 8226.63575} - {P: 1.0 atm, A: 2.96737108e+12, b: 0.47005106, Ea: 1.14914724e+04} - {P: 10.0 atm, A: 5.94932024e+20, b: -1.84181544, Ea: 1.81009183e+04} - {P: 100.0 atm, A: 2.16494605e+20, b: -1.54593388, Ea: 2.15421792e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C5H81-3 + H # Reaction 4259 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88113461e+19, b: -2.00234041, Ea: 9867.43332} - {P: 0.1 atm, A: 2.7010185e+21, b: -2.61738256, Ea: 1.12965527e+04} - {P: 1.0 atm, A: 7.2345932e+28, b: -4.70934248, Ea: 1.67326629e+04} - {P: 10.0 atm, A: 3.53574602e+34, b: -6.19549523, Ea: 2.34233249e+04} - {P: 100.0 atm, A: 3.08293422e+26, b: -3.62942841, Ea: 2.48853168e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C5H8D14 + H # Reaction 4260 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.15737414e+17, b: -1.37378041, Ea: 1.02498318e+04} - {P: 0.1 atm, A: 4.25099132e+19, b: -1.91968114, Ea: 1.15282336e+04} - {P: 1.0 atm, A: 2.82858233e+26, b: -3.84310729, Ea: 1.64896335e+04} - {P: 10.0 atm, A: 2.68262061e+32, b: -5.42513841, Ea: 2.30586719e+04} - {P: 100.0 atm, A: 1.16346769e+26, b: -3.35661563, Ea: 2.51756168e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C4H6 + CH3 # Reaction 4261 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.95758124e+26, b: -4.00519031, Ea: 1.11509878e+04} - {P: 0.1 atm, A: 4.80414542e+28, b: -4.68730601, Ea: 1.27169181e+04} - {P: 1.0 atm, A: 3.53100235e+36, b: -6.89712567, Ea: 1.85738648e+04} - {P: 10.0 atm, A: 9.01321184e+41, b: -8.27706572, Ea: 2.56937667e+04} - {P: 100.0 atm, A: 7.80765932e+33, b: -5.64739294, Ea: 2.89991808e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C2H2 + NC3H7 # Reaction 4262 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.34810798e+15, b: -0.0952392648, Ea: 1.33433168e+04} - {P: 0.1 atm, A: 1.594879e+15, b: -0.115944019, Ea: 1.33940288e+04} - {P: 1.0 atm, A: 5.01377327e+15, b: -0.256346007, Ea: 1.37533358e+04} - {P: 10.0 atm, A: 2.49227012e+18, b: -1.01112932, Ea: 1.58324709e+04} - {P: 100.0 atm, A: 4.39372716e+21, b: -1.84341608, Ea: 1.99999697e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C2H3 + C3H6 # Reaction 4263 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.73100835e+20, b: -2.2905044, Ea: 1.12308609e+04} - {P: 0.1 atm, A: 5.63999215e+22, b: -2.85823078, Ea: 1.25626781e+04} - {P: 1.0 atm, A: 5.7092051e+29, b: -4.83120854, Ea: 1.7693672e+04} - {P: 10.0 atm, A: 5.84705827e+35, b: -6.41336817, Ea: 2.45086655e+04} - {P: 100.0 atm, A: 1.02474968e+28, b: -3.93157238, Ea: 2.62283955e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C2H4 + C3H5-A # Reaction 4264 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.0452531e+19, b: -2.1030655, Ea: 5209.30584} - {P: 0.1 atm, A: 6.98777345e+21, b: -2.65979148, Ea: 6410.64017} - {P: 1.0 atm, A: 7.52112848e+28, b: -4.64668451, Ea: 1.13949831e+04} - {P: 10.0 atm, A: 4.04471118e+34, b: -6.18557133, Ea: 1.71251905e+04} - {P: 100.0 atm, A: 7.14035189e+34, b: -6.03597697, Ea: 2.24742068e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8-1 + H <=> C2H5 + C3H4-A # Reaction 4265 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.8560374e+13, b: 0.249035308, Ea: 5724.35147} - {P: 0.1 atm, A: 2.47216967e+15, b: -0.237844301, Ea: 6850.01911} - {P: 1.0 atm, A: 7.08021235e+21, b: -2.06582735, Ea: 1.13777477e+04} - {P: 10.0 atm, A: 1.75091637e+29, b: -4.0882424, Ea: 1.80094411e+04} - {P: 100.0 atm, A: 1.03889091e+25, b: -2.68905221, Ea: 1.96147289e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C2H4 + C3H5-S # Reaction 4266 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.73e+05, b: 0.0, Ea: 2.633e+04} - {P: 0.1 atm, A: 2.48e-17, b: 7.87, Ea: 2.349e+04} - {P: 1.0 atm, A: 2.25e-57, b: 20.74, Ea: 1.173e+04} - {P: 10.0 atm, A: 0.021, b: 3.9, Ea: 3.589e+04} - {P: 10.0 atm, A: 5.17e-26, b: 5.31, Ea: -635.1} - {P: 100.0 atm, A: 3.0e+17, b: -1.91, Ea: 4.84909e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H91-1<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-1 <=> C2H2 + NC3H7 # Reaction 4267 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 9.32150307e+31, b: -5.88589343, Ea: 3.78270509e+04} - {P: 100.0 atm, A: 3.19103803e+33, b: -5.83215547, Ea: 4.12650934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C5H8-1 + H # Reaction 4268 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 2.1954643e+30, b: -5.78326781, Ea: 4.0568545e+04} - {P: 100.0 atm, A: 3.75401601e+33, b: -6.16256088, Ea: 4.50075357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> CC5H9-A # Reaction 4269 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.88e-45, b: 16.78, Ea: -5591.0} - {P: 0.1 atm, A: 3.25e-24, b: 10.35, Ea: 786.4} - {P: 1.0 atm, A: 7.15e+151, b: -45.09, Ea: 6.139e+04} - {P: 1.0 atm, A: 1.54e-04, b: 4.31, Ea: 7679.0} - {P: 10.0 atm, A: 3.67e+12, b: -0.57, Ea: 1.533e+04} - {P: 10.0 atm, A: 7.33e-10, b: 3.43, Ea: -1309.0} - {P: 100.0 atm, A: 1.64e+33, b: -6.54, Ea: 2.831e+04} - {P: 100.0 atm, A: 1.17e+21, b: -4.09, Ea: 1.583e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> C4H6 + CH3 # Reaction 4270 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.47e+08, b: 0.0, Ea: 1.81e+04} - {P: 0.1 atm, A: 4.44e-15, b: 7.88, Ea: 1.265e+04} - {P: 1.0 atm, A: 4.98e-09, b: 6.28, Ea: 1.628e+04} - {P: 10.0 atm, A: 2.6e+27, b: -4.63, Ea: 3.336e+04} - {P: 10.0 atm, A: 4.03e-14, b: 7.97, Ea: 1.708e+04} - {P: 100.0 atm, A: 2.42e+22, b: -2.61, Ea: 3.827e+04} - {P: 100.0 atm, A: 9.16e-10, b: 6.17, Ea: 1.967e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 <=> CH2CYC3H4CH3 # Reaction 4271 rate-constant: {A: 1.14e+09, b: 0.0, Ea: 1.377e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CYC3H3CH3 <=> CH3CYC3H3CH3-3 # Reaction 4272 rate-constant: {A: 3.8838329e+07, b: 1.65325499, Ea: 4.29863913e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CH3CYC3H3CH3-3<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3CYC3H3CH3-3 <=> C5H81-3 + H # Reaction 4273 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 0.0233765667, b: 4.20592926, Ea: 1.98403402e+04} - {P: 100.0 atm, A: 7.04180482e-03, b: 4.67928867, Ea: 2.30220374e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CYC3H3CH3-3 <=> C4H6 + CH3 # Reaction 4274 type: pressure-dependent-Arrhenius rate-constants: - {P: 10.0 atm, A: 2.6716753e-17, b: 8.95874443, Ea: 1.76267674e+04} - {P: 100.0 atm, A: 5.62668225e-24, b: 11.1213663, Ea: 1.89848788e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> C2H4 + C3H5-S # Reaction 4275 rate-constant: {A: 2.64e+13, b: 0.0, Ea: 3.627e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYC3H5CHCH3<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CYC3H5CHCH3 <=> C3H4-P + C2H5 # Reaction 4276 rate-constant: {A: 1.54e+14, b: 0.0, Ea: 3.983e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> C4H6-1 + CH3 # Reaction 4277 rate-constant: {A: 9.21e+12, b: 0.0, Ea: 5.092e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> C4H6 + CH3 # Reaction 4278 rate-constant: {A: 2.51e+12, b: 0.0, Ea: 2.743e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> C3H5-A + C2H4 # Reaction 4279 rate-constant: {A: 1.31e+23, b: -2.45, Ea: 5.862e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> CYC3H4C2H5-2 # Reaction 4280 rate-constant: {A: 3.87e+04, b: 2.159, Ea: 4.2933729e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> CYC3H4C2H5-1 # Reaction 4281 rate-constant: {A: 2.916e+06, b: 1.814, Ea: 4.6767961e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> CYC4H6-2-CH3 # Reaction 4282 rate-constant: {A: 1.287e+10, b: 0.676, Ea: 4.6767834e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> CYC3H5CHCH2 + H # Reaction 4283 rate-constant: {A: 1.666e+09, b: 1.391, Ea: 3.8496681e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH3 <=> CYC3H4CHCH3 + H # Reaction 4284 rate-constant: {A: 7.37e+08, b: 1.323, Ea: 4.7854596e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4C2H5-1 <=> C4H612 + CH3 # Reaction 4285 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.45750661e+54, b: -13.770849, Ea: 6.36236891e+04} - {P: 0.1 atm, A: 6.63972945e+43, b: -10.2762712, Ea: 6.1376619e+04} - {P: 1.0 atm, A: 2.14199705e+32, b: -6.57662557, Ea: 5.87448448e+04} - {P: 10.0 atm, A: 9.66467036e+29, b: -5.5563635, Ea: 6.24023644e+04} - {P: 100.0 atm, A: 2.75780878e+23, b: -3.30489955, Ea: 6.60183817e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-2-CH3 <=> C4H6 + CH3 # Reaction 4286 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.24659999e+68, b: -17.5570723, Ea: 5.15740138e+04} - {P: 0.1 atm, A: 1.94339242e+69, b: -17.193928, Ea: 5.61232114e+04} - {P: 1.0 atm, A: 1.6091907e+64, b: -15.2373746, Ea: 5.88105268e+04} - {P: 10.0 atm, A: 9.79243271e+49, b: -10.7233344, Ea: 5.62700973e+04} - {P: 100.0 atm, A: 1.00921412e+28, b: -4.05980754, Ea: 4.88113722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-2-CH3 <=> C2H2 + NC3H7 # Reaction 4287 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.65067854e+59, b: -15.6257192, Ea: 5.46749419e+04} - {P: 0.1 atm, A: 8.790651e+65, b: -16.875976, Ea: 6.12724156e+04} - {P: 1.0 atm, A: 1.96257973e+67, b: -16.619691, Ea: 6.72533145e+04} - {P: 10.0 atm, A: 1.67441714e+66, b: -15.7508908, Ea: 7.35582006e+04} - {P: 100.0 atm, A: 1.96480461e+54, b: -11.8307638, Ea: 7.62057496e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-2-CH3 <=> C2H3 + C3H6 # Reaction 4288 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.40399846e+66, b: -17.1140996, Ea: 5.29060226e+04} - {P: 0.1 atm, A: 6.83298653e+68, b: -17.2448999, Ea: 5.83015389e+04} - {P: 1.0 atm, A: 7.21922088e+65, b: -15.8379668, Ea: 6.22143469e+04} - {P: 10.0 atm, A: 1.20940022e+57, b: -12.8241792, Ea: 6.35727231e+04} - {P: 100.0 atm, A: 9.22535276e+32, b: -5.48024368, Ea: 5.63460601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-2-CH3 <=> C2H4 + C3H5-A # Reaction 4289 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.24220486e+70, b: -18.3489956, Ea: 5.16456195e+04} - {P: 0.1 atm, A: 3.48855609e+69, b: -17.7616153, Ea: 5.5937684e+04} - {P: 1.0 atm, A: 3.84440761e+65, b: -16.1403035, Ea: 5.98873286e+04} - {P: 10.0 atm, A: 6.8449853e+57, b: -13.4071439, Ea: 6.32649941e+04} - {P: 100.0 atm, A: 3.18727135e+32, b: -5.73823666, Ea: 5.52083258e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-2-CH3 <=> C2H4 + C3H5-S # Reaction 4290 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.47558259e+57, b: -14.9043226, Ea: 5.08384527e+04} - {P: 0.1 atm, A: 3.33363877e+60, b: -15.240534, Ea: 5.58053483e+04} - {P: 1.0 atm, A: 2.26736626e+58, b: -13.9478125, Ea: 5.95574361e+04} - {P: 10.0 atm, A: 3.66329861e+45, b: -9.60901243, Ea: 5.90842206e+04} - {P: 100.0 atm, A: 9.39665533e+29, b: -4.70993288, Ea: 5.6279764e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-2-CH3 <=> C3H4-P + C2H5 # Reaction 4291 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.17762061e+57, b: -15.0410429, Ea: 5.17455552e+04} - {P: 0.1 atm, A: 9.4440272e+62, b: -16.0062432, Ea: 5.76255583e+04} - {P: 1.0 atm, A: 2.67941378e+63, b: -15.4843115, Ea: 6.3116672e+04} - {P: 10.0 atm, A: 1.07114842e+52, b: -11.5338229, Ea: 6.48019472e+04} - {P: 100.0 atm, A: 1.71199123e+46, b: -9.4884337, Ea: 6.94982798e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C4H6 + CH3 # Reaction 4292 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.60513078e+21, b: -2.54349854, Ea: 6529.57844} - {P: 0.1 atm, A: 9.22836217e+25, b: -3.6772454, Ea: 9197.63515} - {P: 1.0 atm, A: 3.12528391e+36, b: -6.62327591, Ea: 1.72766456e+04} - {P: 10.0 atm, A: 1.94137483e+41, b: -7.76383467, Ea: 2.54133372e+04} - {P: 100.0 atm, A: 1.66059638e+24, b: -2.5554376, Ea: 2.34604458e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C4H6-1 + CH3 # Reaction 4293 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.7163687e+06, b: 1.76888554, Ea: 1.18046374e+04} - {P: 0.1 atm, A: 5.23918896e+09, b: 0.77392438, Ea: 1.40866532e+04} - {P: 1.0 atm, A: 1.5497694e+19, b: -1.90517713, Ea: 2.07847238e+04} - {P: 10.0 atm, A: 3.37099993e+30, b: -5.0012103, Ea: 3.11442643e+04} - {P: 100.0 atm, A: 1.76845764e+25, b: -3.17439535, Ea: 3.52974527e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C4H612 + CH3 # Reaction 4294 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.94716182e+06, b: 1.53760361, Ea: 1.13100573e+04} - {P: 0.1 atm, A: 3.67471042e+10, b: 0.432330063, Ea: 1.38437485e+04} - {P: 1.0 atm, A: 2.78978727e+20, b: -2.36098223, Ea: 2.08610416e+04} - {P: 10.0 atm, A: 3.14907403e+31, b: -5.3682397, Ea: 3.11920351e+04} - {P: 100.0 atm, A: 2.94178734e+25, b: -3.32395589, Ea: 3.49907586e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C2H3 + C3H6 # Reaction 4295 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.68816105e+15, b: -1.17623967, Ea: 9919.92099} - {P: 0.1 atm, A: 1.51064673e+21, b: -2.86712702, Ea: 1.39834706e+04} - {P: 1.0 atm, A: 9.9696499e+33, b: -6.45029802, Ea: 2.39386914e+04} - {P: 10.0 atm, A: 6.33290377e+42, b: -8.70468531, Ea: 3.54344852e+04} - {P: 100.0 atm, A: 9.57579273e+28, b: -4.33129116, Ea: 3.77487716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C2H4 + C3H5-A # Reaction 4296 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.62628192e+09, b: 0.302546825, Ea: 5715.8306} - {P: 0.1 atm, A: 2.99199331e+14, b: -1.04306764, Ea: 8881.40453} - {P: 1.0 atm, A: 6.40156532e+24, b: -3.94224007, Ea: 1.66531873e+04} - {P: 10.0 atm, A: 4.37523864e+33, b: -6.26403674, Ea: 2.6767997e+04} - {P: 100.0 atm, A: 3.40186767e+26, b: -3.87034545, Ea: 3.14645791e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C2H4 + C3H5-S # Reaction 4297 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91591545e+12, b: 0.627744014, Ea: 9635.89074} - {P: 0.1 atm, A: 9.93490024e+12, b: 0.425098485, Ea: 1.01336932e+04} - {P: 1.0 atm, A: 4.70746342e+16, b: -0.608368803, Ea: 1.28685137e+04} - {P: 10.0 atm, A: 3.9091418e+20, b: -1.62824646, Ea: 1.75487442e+04} - {P: 100.0 atm, A: 1.38651234e+10, b: 1.55350554, Ea: 1.5801431e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + H <=> C3H4-P + C2H5 # Reaction 4298 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.77898799e+24, b: -3.40968467, Ea: 1.44296434e+04} - {P: 0.1 atm, A: 1.49795909e+26, b: -3.74531182, Ea: 1.52627997e+04} - {P: 1.0 atm, A: 2.29208125e+32, b: -5.48226375, Ea: 1.99040238e+04} - {P: 10.0 atm, A: 4.9677801e+39, b: -7.41100568, Ea: 2.82740918e+04} - {P: 100.0 atm, A: 3.1160658e+29, b: -4.19383914, Ea: 2.96978792e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> CYC3H5CHCH2 + H # Reaction 4299 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.0573006044, b: 4.22638523, Ea: 4512.11651} - {P: 0.1 atm, A: 0.110402165, b: 4.14568342, Ea: 4711.24242} - {P: 1.0 atm, A: 15.1603442, b: 3.54201857, Ea: 6246.98608} - {P: 10.0 atm, A: 1.29335452e+06, b: 2.18978981, Ea: 1.06240473e+04} - {P: 100.0 atm, A: 0.0349081116, b: 4.50160501, Ea: 9152.50784} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C4H6 + CH3 # Reaction 4300 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.87763892e+20, b: -2.29104726, Ea: 6537.86935} - {P: 0.1 atm, A: 1.62737951e+21, b: -2.41781185, Ea: 6815.5516} - {P: 1.0 atm, A: 2.01570597e+27, b: -4.14411318, Ea: 1.10445161e+04} - {P: 10.0 atm, A: 3.97164974e+36, b: -6.64580064, Ea: 2.02535577e+04} - {P: 100.0 atm, A: 2.62997226e+25, b: -3.11916594, Ea: 2.12546988e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C4H6-1 + CH3 # Reaction 4301 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 228.159191, b: 2.74758929, Ea: 7620.09631} - {P: 0.1 atm, A: 3334.25845, b: 2.41484532, Ea: 8380.39785} - {P: 1.0 atm, A: 9.29866445e+09, b: 0.584122003, Ea: 1.27936184e+04} - {P: 10.0 atm, A: 2.38200777e+22, b: -2.8629158, Ea: 2.28914486e+04} - {P: 100.0 atm, A: 1.19569663e+22, b: -2.48885185, Ea: 2.93280331e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C4H612 + CH3 # Reaction 4302 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 868.130455, b: 2.48401383, Ea: 7342.14047} - {P: 0.1 atm, A: 1.4514987e+04, b: 2.13437263, Ea: 8136.76903} - {P: 1.0 atm, A: 8.39882806e+10, b: 0.213448524, Ea: 1.27624835e+04} - {P: 10.0 atm, A: 2.44054598e+23, b: -3.24477442, Ea: 2.29845789e+04} - {P: 100.0 atm, A: 3.0122274e+22, b: -2.69180272, Ea: 2.91563576e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C2H3 + C3H6 # Reaction 4303 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.00281752e+11, b: -0.346874823, Ea: 7203.80613} - {P: 0.1 atm, A: 8.76919612e+13, b: -0.927548994, Ea: 8573.95461} - {P: 1.0 atm, A: 5.33789728e+23, b: -3.6875499, Ea: 1.56529932e+04} - {P: 10.0 atm, A: 9.09058975e+35, b: -6.98455465, Ea: 2.78171705e+04} - {P: 100.0 atm, A: 3.36681931e+27, b: -4.16211314, Ea: 3.2651916e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C2H4 + C3H5-A # Reaction 4304 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.25172399e+09, b: 0.393075745, Ea: 5237.6519} - {P: 0.1 atm, A: 1.00157369e+10, b: 0.135619766, Ea: 5838.00555} - {P: 1.0 atm, A: 2.13217969e+16, b: -1.65405714, Ea: 1.03221193e+04} - {P: 10.0 atm, A: 8.52740672e+26, b: -4.54589416, Ea: 2.00902704e+04} - {P: 100.0 atm, A: 9.34603542e+23, b: -3.36270849, Ea: 2.63278139e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C2H4 + C3H5-S # Reaction 4305 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.69989398e+09, b: 1.25126233, Ea: 6889.16256} - {P: 0.1 atm, A: 9.20929143e+09, b: 1.16859974, Ea: 7095.90498} - {P: 1.0 atm, A: 1.67852095e+12, b: 0.531266191, Ea: 8743.31739} - {P: 10.0 atm, A: 1.74992801e+17, b: -0.833616802, Ea: 1.34520358e+04} - {P: 100.0 atm, A: 1.94731012e+10, b: 1.34138893, Ea: 1.34716347e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4CHCH3 + H <=> C3H4-P + C2H5 # Reaction 4306 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.16848066e+20, b: -2.15698485, Ea: 1.02144659e+04} - {P: 0.1 atm, A: 3.77789706e+20, b: -2.30130751, Ea: 1.05720821e+04} - {P: 1.0 atm, A: 3.87334486e+24, b: -3.43284817, Ea: 1.34721008e+04} - {P: 10.0 atm, A: 5.09212875e+33, b: -5.92137784, Ea: 2.18329261e+04} - {P: 100.0 atm, A: 1.05462356e+28, b: -4.00007266, Ea: 2.54147493e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4C2H5-2 <=> CYC3H4C2H5-1 # Reaction 4307 rate-constant: {A: 6.459e+09, b: 1.046, Ea: 4.0852724e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYC3H4C2H5-2<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CYC3H4C2H5-2 <=> C2H5 + CC3H4 # Reaction 4308 rate-constant: {A: 2.079e+14, b: 0.182, Ea: 4.5058454e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4C2H5-2 <=> CYC3H3-1C2H5 + H # Reaction 4309 rate-constant: {A: 5.859e+11, b: 0.789, Ea: 5.0064705e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H4C2H5-2 <=> CYC3H3-3C2H5 + H # Reaction 4310 rate-constant: {A: 2.095e+11, b: 0.974, Ea: 5.2848358e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-1C2H5 + H <=> C2H2 + NC3H7 # Reaction 4311 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.216234628, b: 3.23481467, Ea: 3229.29317} - {P: 0.1 atm, A: 0.314424362, b: 3.18867082, Ea: 3341.46796} - {P: 1.0 atm, A: 19.0947455, b: 2.68237824, Ea: 4568.27178} - {P: 10.0 atm, A: 7.96009008e+10, b: -0.0234070059, Ea: 1.16934236e+04} - {P: 100.0 atm, A: 2.09274299e+22, b: -3.05621449, Ea: 2.40827589e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-1C2H5 + H <=> C2H3 + C3H6 # Reaction 4312 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 131.523463, b: 2.71195916, Ea: 2638.79531} - {P: 0.1 atm, A: 157.404113, b: 2.68986452, Ea: 2693.66265} - {P: 1.0 atm, A: 4864.4596, b: 2.26614889, Ea: 3705.25877} - {P: 10.0 atm, A: 3.05396757e+13, b: -0.491027077, Ea: 1.09353371e+04} - {P: 100.0 atm, A: 1.37887186e+22, b: -2.72454122, Ea: 2.18051529e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-1C2H5 + H <=> C2H4 + C3H5-A # Reaction 4313 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.381613293, b: 3.4393664, Ea: 1492.20998} - {P: 0.1 atm, A: 0.398252196, b: 3.43416971, Ea: 1506.41525} - {P: 1.0 atm, A: 1.03180102, b: 3.31685389, Ea: 1793.32814} - {P: 10.0 atm, A: 6.02762202e+04, b: 1.96978644, Ea: 5201.01267} - {P: 100.0 atm, A: 1.16072369e+16, b: -1.11963848, Ea: 1.54198969e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-1C2H5 + H <=> C2H4 + C3H5-S # Reaction 4314 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.89742538e+04, b: 2.01958824, Ea: 2300.06392} - {P: 0.1 atm, A: 4.38779984e+04, b: 2.03413996, Ea: 2292.12868} - {P: 1.0 atm, A: 3.56810553e+05, b: 1.77514293, Ea: 2946.56831} - {P: 10.0 atm, A: 2.00935907e+14, b: -0.694223605, Ea: 9407.54789} - {P: 100.0 atm, A: 7.01132991e+21, b: -2.61447456, Ea: 1.97183801e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-3C2H5 + H <=> C2H2 + NC3H7 # Reaction 4315 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.0648909027, b: 3.36845806, Ea: 2582.40242} - {P: 0.1 atm, A: 0.0818929668, b: 3.33979838, Ea: 2652.59639} - {P: 1.0 atm, A: 1.24994578, b: 3.00375097, Ea: 3466.71763} - {P: 10.0 atm, A: 2.20060492e+08, b: 0.678993141, Ea: 9461.06035} - {P: 100.0 atm, A: 4.4905015e+20, b: -2.63406116, Ea: 2.18244778e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-3C2H5 + H <=> C2H3 + C3H6 # Reaction 4316 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 229.612495, b: 2.62604395, Ea: 2555.61739} - {P: 0.1 atm, A: 253.942597, b: 2.61368856, Ea: 2587.08164} - {P: 1.0 atm, A: 1789.97393, b: 2.3726598, Ea: 3166.46692} - {P: 10.0 atm, A: 2.53623312e+11, b: 0.0731525282, Ea: 9067.31071} - {P: 100.0 atm, A: 1.72105667e+21, b: -2.52319353, Ea: 2.00702678e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-3C2H5 + H <=> C2H4 + C3H5-A # Reaction 4317 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.838111256, b: 3.32853072, Ea: 1510.42783} - {P: 0.1 atm, A: 0.861631124, b: 3.32517351, Ea: 1519.93185} - {P: 1.0 atm, A: 1.4273426, b: 3.2631624, Ea: 1676.41491} - {P: 10.0 atm, A: 4211.96915, b: 2.28167902, Ea: 4142.55883} - {P: 100.0 atm, A: 3.47354124e+14, b: -0.725290837, Ea: 1.36264854e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-3C2H5 + H <=> C2H4 + C3H5-S # Reaction 4318 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.03899327e+04, b: 2.20311643, Ea: 1841.34486} - {P: 0.1 atm, A: 8576.2628, b: 2.22795906, Ea: 1811.51973} - {P: 1.0 atm, A: 2.2472883e+04, b: 2.10928134, Ea: 2139.4199} - {P: 10.0 atm, A: 5.05172808e+11, b: 0.0263345835, Ea: 7428.611} - {P: 100.0 atm, A: 6.20971637e+20, b: -2.36677229, Ea: 1.80284285e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H3-3C2H5 + H <=> C2H5 + C3H4-A # Reaction 4319 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.10360208e-06, b: 4.84272912, Ea: 2440.11276} - {P: 0.1 atm, A: 1.20076727e-06, b: 4.83236402, Ea: 2466.22916} - {P: 1.0 atm, A: 3.37197406e-06, b: 4.70512044, Ea: 2777.31635} - {P: 10.0 atm, A: 0.70686901, b: 3.1958047, Ea: 6474.46649} - {P: 100.0 atm, A: 5.40932112e+14, b: -0.930149343, Ea: 1.88329383e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H4CH3 <=> C3H6 + C2H3 # Reaction 4320 rate-constant: {A: 2.89e+13, b: 0.0, Ea: 3.548e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CH2CYC3H4CH3<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: RATE CONSTANT OF 10 ATM - equation: CH2CYC3H4CH3 <=> C4H6 + CH3 # Reaction 4321 rate-constant: {A: 1.85e+12, b: 0.0, Ea: 2.659e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: RATE CONSTANT OF 10 ATM' - equation: CH2CYC3H4CH3 <=> CH3CYC3H3CH3 # Reaction 4322 rate-constant: {A: 2.835e+07, b: 1.637, Ea: 4.5508854e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H4CH3 <=> CYC4H6-3-CH3 # Reaction 4323 rate-constant: {A: 1.619e+10, b: 0.727, Ea: 4.5704953e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H4CH3 <=> CH2CYC3H3CH3 + H # Reaction 4324 rate-constant: {A: 4.433e+09, b: 1.164, Ea: 4.9580495e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CYC3H3CH3 <=> C4H6 + CH3 # Reaction 4325 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.33431872e+55, b: -13.0836127, Ea: 5.73248781e+04} - {P: 0.1 atm, A: 5.54145143e+46, b: -10.3183937, Ea: 5.56541113e+04} - {P: 1.0 atm, A: 1.22806743e+39, b: -7.78016504, Ea: 5.49602428e+04} - {P: 10.0 atm, A: 1.74351863e+30, b: -4.91961111, Ea: 5.43541979e+04} - {P: 100.0 atm, A: 8.53752246e+12, b: 0.305892439, Ea: 4.88607245e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC4H6-3-CH3 <=> C4H6 + CH3 # Reaction 4326 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.22400822e+64, b: -16.1265022, Ea: 4.84777224e+04} - {P: 0.1 atm, A: 5.84547786e+65, b: -16.1477097, Ea: 5.35416217e+04} - {P: 1.0 atm, A: 2.38898399e+62, b: -14.6760695, Ea: 5.71436212e+04} - {P: 10.0 atm, A: 2.98689235e+53, b: -11.655567, Ea: 5.86216747e+04} - {P: 100.0 atm, A: 2.66113568e+35, b: -6.08779846, Ea: 5.59316964e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H3CH3 + H <=> C2H2 + NC3H7 # Reaction 4327 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.41381571e+17, b: -1.70745709, Ea: 1.24926416e+04} - {P: 0.1 atm, A: 2.41422867e+18, b: -1.94901504, Ea: 1.3069596e+04} - {P: 1.0 atm, A: 9.34932687e+22, b: -3.24538526, Ea: 1.63493635e+04} - {P: 10.0 atm, A: 6.0216504e+30, b: -5.37904037, Ea: 2.34768606e+04} - {P: 100.0 atm, A: 5.54235207e+27, b: -4.24705981, Ea: 2.78111685e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H3CH3 + H <=> C2H3 + C3H6 # Reaction 4328 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.13511754e+07, b: 1.45976448, Ea: 5030.58015} - {P: 0.1 atm, A: 8.79073061e+08, b: 1.17940489, Ea: 5682.39243} - {P: 1.0 atm, A: 3.07982619e+14, b: -0.390375759, Ea: 9572.84208} - {P: 10.0 atm, A: 1.10069632e+21, b: -2.16643015, Ea: 1.58138714e+04} - {P: 100.0 atm, A: 7.75075467e+12, b: 0.372968196, Ea: 1.54504456e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H3CH3 + H <=> C2H4 + C3H5-A # Reaction 4329 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 105.331385, b: 2.77022874, Ea: 861.981775} - {P: 0.1 atm, A: 447.25702, b: 2.58928731, Ea: 1241.37948} - {P: 1.0 atm, A: 2.87472105e+09, b: 0.657186019, Ea: 5920.88677} - {P: 10.0 atm, A: 3.33494069e+19, b: -2.10173739, Ea: 1.48460573e+04} - {P: 100.0 atm, A: 3.13296015e+19, b: -1.80797152, Ea: 2.14174591e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H3CH3 + H <=> C2H4 + C3H5-S # Reaction 4330 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.91471518e+09, b: -0.0767969318, Ea: 8136.35879} - {P: 0.1 atm, A: 2.86970781e+11, b: -0.505374394, Ea: 9162.56592} - {P: 1.0 atm, A: 4.75448492e+19, b: -2.82485828, Ea: 1.50937079e+04} - {P: 10.0 atm, A: 3.07542785e+32, b: -6.30801401, Ea: 2.71704597e+04} - {P: 100.0 atm, A: 3.2446494e+26, b: -4.18873136, Ea: 3.33227396e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CYC3H3CH3 + H <=> C2H5 + C3H4-A # Reaction 4331 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.01361876e-03, b: 3.67511274, Ea: 4493.04843} - {P: 0.1 atm, A: 0.22717469, b: 3.24366896, Ea: 5479.29047} - {P: 1.0 atm, A: 6.56983784e+07, b: 0.838422732, Ea: 1.12300532e+04} - {P: 10.0 atm, A: 7.1704908e+22, b: -3.35487306, Ea: 2.31332502e+04} - {P: 100.0 atm, A: 2.27832467e+25, b: -3.76962616, Ea: 3.1596406e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 <=> H + CVCCJCVC # Reaction 4332 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+61, b: -14.09, Ea: 1.01109e+05} - {P: 0.1 atm, A: 3.39e+52, b: -11.4, Ea: 9.7701e+04} - {P: 1.0 atm, A: 9.23e+43, b: -8.79, Ea: 9.4165e+04} - {P: 10.0 atm, A: 4.53e+35, b: -6.27, Ea: 9.0595e+04} - {P: 100.0 atm, A: 1.21e+28, b: -3.99, Ea: 8.7243e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C5H10-1C5H10-2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C5H81-3C5H8D14\CYC3H5CHCH2!TODO! ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: C5H81-3=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H81-3 <=> CH3 + C4H5-N # Reaction 4333 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.04e+90, b: -22.99, Ea: 1.29625e+05} - {P: 0.1 atm, A: 9.88e+86, b: -21.53, Ea: 1.30012e+05} - {P: 1.0 atm, A: 5.65e+78, b: -18.82, Ea: 1.27986e+05} - {P: 10.0 atm, A: 2.53e+67, b: -15.25, Ea: 1.2406e+05} - {P: 100.0 atm, A: 3.84e+54, b: -11.31, Ea: 1.18997e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 <=> C3H5-S + C2H3 # Reaction 4334 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.67e+79, b: -20.08, Ea: 1.32635e+05} - {P: 0.1 atm, A: 2.76e+84, b: -21.13, Ea: 1.36438e+05} - {P: 1.0 atm, A: 1.69e+86, b: -21.26, Ea: 1.39621e+05} - {P: 10.0 atm, A: 2.08e+81, b: -19.45, Ea: 1.39637e+05} - {P: 100.0 atm, A: 1.77e+70, b: -15.91, Ea: 1.36233e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 <=> C5H81-3 # Reaction 4335 duplicate: true rate-constant: {A: 1.01e+12, b: 0.0, Ea: 5.365e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 <=> C5H81-3 # Reaction 4336 duplicate: true rate-constant: {A: 8.0e+13, b: 0.0, Ea: 5.624e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O => C4H6 + CH2O # Reaction 4337 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.78e+10, b: 0.809, Ea: 1857.0} - {P: 1.0 atm, A: 7.26e+10, b: 0.819, Ea: 1829.0} - {P: 10.0 atm, A: 2.24e+11, b: 0.679, Ea: 2149.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: FH_VINYLIC_O-ADDITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H81-3 + O <=> CH2O + C4H612 # Reaction 4338 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.78e+10, b: 0.809, Ea: 1857.0} - {P: 1.0 atm, A: 7.26e+10, b: 0.819, Ea: 1829.0} - {P: 10.0 atm, A: 2.24e+11, b: 0.679, Ea: 2149.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O <=> C3H5-S + CH2CHO # Reaction 4339 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.29e+11, b: 0.57, Ea: 1189.0} - {P: 1.0 atm, A: 1.62e+09, b: 1.253, Ea: 539.0} - {P: 10.0 atm, A: 2.46e+11, b: 0.562, Ea: 1220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O <=> C2H3 + CH3CHCHO # Reaction 4340 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.29e+11, b: 0.57, Ea: 1189.0} - {P: 1.0 atm, A: 1.62e+09, b: 1.253, Ea: 539.0} - {P: 10.0 atm, A: 2.46e+11, b: 0.562, Ea: 1220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O <=> CH2CHCHCHO + CH3 # Reaction 4341 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.29e+11, b: 0.57, Ea: 1189.0} - {P: 1.0 atm, A: 1.62e+09, b: 1.253, Ea: 539.0} - {P: 10.0 atm, A: 2.46e+11, b: 0.562, Ea: 1220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + O => C4H6 + CH2O # Reaction 4342 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.56e+11, b: 0.809, Ea: 1857.0} - {P: 1.0 atm, A: 1.45e+11, b: 0.819, Ea: 1829.0} - {P: 10.0 atm, A: 4.48e+11, b: 0.679, Ea: 2149.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H7-14-1 + H <=> C5H8D14 # Reaction 4343 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.82e+56, b: -14.28, Ea: 1.6407e+04} - {P: 0.01 atm, A: 1.95e+45, b: -11.4, Ea: 6309.0} - {P: 0.1 atm, A: 1.24e+62, b: -15.22, Ea: 1.9112e+04} - {P: 0.1 atm, A: 2.65e+48, b: -11.75, Ea: 7584.0} - {P: 1.0 atm, A: 3.77e+60, b: -14.24, Ea: 2.0603e+04} - {P: 1.0 atm, A: 4.28e+42, b: -9.54, Ea: 6789.0} - {P: 10.0 atm, A: 9.1e+56, b: -12.74, Ea: 2.2284e+04} - {P: 10.0 atm, A: 4.44e+34, b: -6.79, Ea: 5170.0} - {P: 100.0 atm, A: 6.39e+49, b: -10.35, Ea: 2.1902e+04} - {P: 100.0 atm, A: 5.11e+26, b: -4.13, Ea: 3313.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: FH_UNIMOLECULARDECOMPOSITIONANDISOMERIZATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CVCCJCVC + H <=> C5H8D14 # Reaction 4344 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + C3H5-A <=> C5H8D14 # Reaction 4345 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 <=> C5H8D14 # Reaction 4346 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 5.723e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C4H6 + CH3 # Reaction 4347 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.86929261e+25, b: -3.38352624, Ea: 1.10171149e+04} - {P: 0.1 atm, A: 2.62766658e+35, b: -6.01609406, Ea: 1.83402863e+04} - {P: 1.0 atm, A: 9.35432211e+39, b: -7.17224766, Ea: 2.43231337e+04} - {P: 10.0 atm, A: 1.41019831e+32, b: -4.72150114, Ea: 2.42939386e+04} - {P: 100.0 atm, A: 4.12870401e+12, b: 1.05671833, Ea: 1.7539236e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H81-3 + H <=> C2H3 + C3H6 # Reaction 4348 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.21146747e+17, b: -1.02064827, Ea: 1.34573583e+04} - {P: 0.1 atm, A: 2.63139308e+25, b: -3.19686608, Ea: 1.89475097e+04} - {P: 1.0 atm, A: 6.3743496e+32, b: -5.21154036, Ea: 2.56807193e+04} - {P: 10.0 atm, A: 3.70495937e+29, b: -4.09961562, Ea: 2.77769109e+04} - {P: 100.0 atm, A: 8.11982388e+11, b: 1.14429744, Ea: 2.19490007e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C2H4 + C3H5-S # Reaction 4349 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.82168542e+13, b: 0.260551393, Ea: 1.54403293e+04} - {P: 0.1 atm, A: 2.44990653e+18, b: -1.00309884, Ea: 1.8449668e+04} - {P: 1.0 atm, A: 2.81244984e+24, b: -2.68841186, Ea: 2.33261866e+04} - {P: 10.0 atm, A: 9.87302431e+23, b: -2.41108714, Ea: 2.62611015e+04} - {P: 100.0 atm, A: 1.54016946e+08, b: 2.29190405, Ea: 2.1358963e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C5H8D14 + H # Reaction 4350 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.77e+52, b: -12.08, Ea: 2.572e+04} - {P: 0.01 atm, A: 2.33e+13, b: 0.29, Ea: 1.185e+04} - {P: 0.1 atm, A: 1.26e+30, b: -4.7, Ea: 2.07e+04} - {P: 0.1 atm, A: 8.52e+08, b: 1.6, Ea: 1.148e+04} - {P: 1.0 atm, A: 3.14e+33, b: -5.47, Ea: 2.564e+04} - {P: 1.0 atm, A: 1.5e+06, b: 2.4, Ea: 1.17e+04} - {P: 10.0 atm, A: 5.08e+32, b: -5.01, Ea: 2.942e+04} - {P: 10.0 atm, A: 1.71e+05, b: 2.54, Ea: 1.218e+04} - {P: 100.0 atm, A: 4.07e+31, b: -4.54, Ea: 3.347e+04} - {P: 100.0 atm, A: 0.111, b: 4.41, Ea: 1.141e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H9-A <=> C4H6 + CH3 # Reaction 4351 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 0.0128, b: 4.65, Ea: 2.488e+04} - {P: 10.0 atm, A: 7.72e+106, b: -27.21, Ea: 8.823e+04} - {P: 10.0 atm, A: 1.44e+13, b: -0.18, Ea: 2.85e+04} - {P: 100.0 atm, A: 4.27e+24, b: -3.37, Ea: 3.592e+04} - {P: 100.0 atm, A: 1.39e+17, b: -1.46, Ea: 2.951e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + O2 => CVCCJCVC + HO2 # Reaction 4352 rate-constant: {A: 3.6e+14, b: 0.0, Ea: 5.2874e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: FH_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CYC3H5CHCH2 + H => CVCCJCVC + H2 # Reaction 4353 rate-constant: {A: 2.16e+05, b: 2.666, Ea: 6034.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + O => CVCCJCVC + OH # Reaction 4354 rate-constant: {A: 5.75e+07, b: 1.858, Ea: 4741.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + OH => CVCCJCVC + H2O # Reaction 4355 rate-constant: {A: 2.68e+06, b: 2.11, Ea: 834.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + HO2 => CVCCJCVC + H2O2 # Reaction 4356 rate-constant: {A: 1.64e+08, b: 2.0, Ea: 2.4106e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CYC3H5CHCH2 + CH3 => CVCCJCVC + CH4 # Reaction 4357 rate-constant: {A: 3.49, b: 3.494, Ea: 7370.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O2 <=> CVCCJCVC + HO2 # Reaction 4358 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H81-3 + H <=> CVCCJCVC + H2 # Reaction 4359 rate-constant: {A: 3.399e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O <=> CVCCJCVC + OH # Reaction 4360 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H81-3 + OH <=> CVCCJCVC + H2O # Reaction 4361 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + HO2 <=> CVCCJCVC + H2O2 # Reaction 4362 rate-constant: {A: 0.172, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H81-3 + CH3 <=> CVCCJCVC + CH4 # Reaction 4363 rate-constant: {A: 899.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O2 <=> C5H7-13-2 + HO2 # Reaction 4364 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C5H7-13-2 + H2 # Reaction 4365 rate-constant: {A: 5.925e+08, b: 1.618, Ea: 1.2878782e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O <=> C5H7-13-2 + OH # Reaction 4366 rate-constant: {A: 1.44e+05, b: 2.61, Ea: 3029.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + OH <=> C5H7-13-2 + H2O # Reaction 4367 duplicate: true rate-constant: {A: 1.54e+06, b: 2.07, Ea: 1440.58} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C5H81-3 + OH <=> C5H7-13-2 + H2O # Reaction 4368 duplicate: true rate-constant: {A: 1.62e+06, b: 1.99, Ea: 2149.93} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C5H81-3 + HO2 <=> C5H7-13-2 + H2O2 # Reaction 4369 rate-constant: {A: 7.51e-03, b: 4.52, Ea: 1.471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + CH3 <=> C5H7-13-2 + CH4 # Reaction 4370 rate-constant: {A: 5.46e+04, b: 2.547, Ea: 1.1858e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O2 <=> C5H7-13-3 + HO2 # Reaction 4371 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> C5H7-13-3 + H2 # Reaction 4372 rate-constant: {A: 8.523e+08, b: 1.558, Ea: 1.3617613e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + O <=> C5H7-13-3 + OH # Reaction 4373 rate-constant: {A: 1.44e+05, b: 2.61, Ea: 3029.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + OH <=> C5H7-13-3 + H2O # Reaction 4374 duplicate: true rate-constant: {A: 1.54e+06, b: 2.07, Ea: 1440.58} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C5H81-3 + OH <=> C5H7-13-3 + H2O # Reaction 4375 duplicate: true rate-constant: {A: 1.62e+06, b: 1.99, Ea: 2149.93} note: '\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING' - equation: C5H81-3 + HO2 <=> C5H7-13-3 + H2O2 # Reaction 4376 rate-constant: {A: 7.51e-03, b: 4.52, Ea: 1.471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + CH3 <=> C5H7-13-3 + CH4 # Reaction 4377 rate-constant: {A: 5.46e+04, b: 2.547, Ea: 1.1858e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H7-13-2 + O2 => C3H5-S + CH2CO + O # Reaction 4378 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.71e+04, b: 1.8, Ea: 516.0} - {P: 0.01 atm, A: 4.38e+07, b: 1.0, Ea: 6860.0} - {P: 0.1 atm, A: 1.77e+11, b: -0.01, Ea: 9530.0} - {P: 1.0 atm, A: 1.02e+12, b: -0.16, Ea: 1.153e+04} - {P: 10.0 atm, A: 6.11e+07, b: 1.16, Ea: 1.172e+04} - {P: 100.0 atm, A: 0.104, b: 3.8, Ea: 1.007e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C5H7-13-2 + O2 <=> SC3H5CO + CH2O # Reaction 4379 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.5e+15, b: -1.08, Ea: 3770.0} - {P: 0.01 atm, A: 3.88e+18, b: -2.05, Ea: 6060.0} - {P: 0.1 atm, A: 6.85e+20, b: -2.64, Ea: 8490.0} - {P: 1.0 atm, A: 4.52e+19, b: -2.2, Ea: 9990.0} - {P: 10.0 atm, A: 8.21e+15, b: -1.0, Ea: 1.111e+04} - {P: 100.0 atm, A: 2.19e+09, b: 1.08, Ea: 1.242e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C5H7-13-2 + O2 <=> CH3CHCHO + CH2CO # Reaction 4380 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.09e+07, b: 0.91, Ea: 4480.0} - {P: 0.01 atm, A: 7.45e+10, b: -0.05, Ea: 6560.0} - {P: 0.1 atm, A: 3.23e+14, b: -1.06, Ea: 9380.0} - {P: 1.0 atm, A: 7.4e+15, b: -1.37, Ea: 1.191e+04} - {P: 10.0 atm, A: 1.8e+14, b: -0.79, Ea: 1.4e+04} - {P: 100.0 atm, A: 1.53e+06, b: 1.71, Ea: 1.419e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C5H7-13-3 + O2 => C2H3 + CH3CHCO + O # Reaction 4381 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.71e+04, b: 1.8, Ea: 516.0} - {P: 0.01 atm, A: 4.38e+07, b: 1.0, Ea: 6860.0} - {P: 0.1 atm, A: 1.77e+11, b: -0.01, Ea: 9530.0} - {P: 1.0 atm, A: 1.02e+12, b: -0.16, Ea: 1.153e+04} - {P: 10.0 atm, A: 6.11e+07, b: 1.16, Ea: 1.172e+04} - {P: 100.0 atm, A: 0.104, b: 3.8, Ea: 1.007e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C5H7-13-3 + O2 <=> C2H3CO + CH3CHO # Reaction 4382 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.5e+15, b: -1.08, Ea: 3770.0} - {P: 0.01 atm, A: 3.88e+18, b: -2.05, Ea: 6060.0} - {P: 0.1 atm, A: 6.85e+20, b: -2.64, Ea: 8490.0} - {P: 1.0 atm, A: 4.52e+19, b: -2.2, Ea: 9990.0} - {P: 10.0 atm, A: 8.21e+15, b: -1.0, Ea: 1.111e+04} - {P: 100.0 atm, A: 2.19e+09, b: 1.08, Ea: 1.242e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C5H7-13-3 + O2 <=> CH3CHCO + CH2CHO # Reaction 4383 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.09e+07, b: 0.91, Ea: 4480.0} - {P: 0.01 atm, A: 7.45e+10, b: -0.05, Ea: 6560.0} - {P: 0.1 atm, A: 3.23e+14, b: -1.06, Ea: 9380.0} - {P: 1.0 atm, A: 7.4e+15, b: -1.37, Ea: 1.191e+04} - {P: 10.0 atm, A: 1.8e+14, b: -0.79, Ea: 1.4e+04} - {P: 100.0 atm, A: 1.53e+06, b: 1.71, Ea: 1.419e+04} note: '\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING' - equation: C5H8D14 + O2 <=> CVCCJCVC + HO2 # Reaction 4384 rate-constant: {A: 0.482, b: 4.16, Ea: 2.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + H <=> CVCCJCVC + H2 # Reaction 4385 rate-constant: {A: 6.581e+06, b: 2.093, Ea: 3367.871} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + O <=> CVCCJCVC + OH # Reaction 4386 rate-constant: {A: 2.87e+07, b: 1.858, Ea: 1722.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + OH <=> CVCCJCVC + H2O # Reaction 4387 rate-constant: {A: 1.34e+06, b: 2.11, Ea: -2171.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + HO2 <=> CVCCJCVC + H2O2 # Reaction 4388 rate-constant: {A: 3.37, b: 3.777, Ea: 3836.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + CH3 <=> CVCCJCVC + CH4 # Reaction 4389 rate-constant: {A: 42.0, b: 3.21, Ea: 3770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + O2 <=> C5H7-14-1 + HO2 # Reaction 4390 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + O <=> C5H7-14-1 + OH # Reaction 4391 rate-constant: {A: 2.4e+11, b: 0.7, Ea: 8959.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + OH <=> C5H7-14-1 + H2O # Reaction 4392 rate-constant: {A: 7.44e+05, b: 2.369, Ea: 2502.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + CH3 <=> C5H7-14-1 + CH4 # Reaction 4393 rate-constant: {A: 2.7, b: 3.5, Ea: 1.285e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + HO2 <=> C5H7-14-1 + H2O2 # Reaction 4394 rate-constant: {A: 1910.0, b: 3.059, Ea: 2.0799e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H7-14-1 + O2 <=> HCO + AC3H5CHO # Reaction 4395 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: VINYLREACTIONPATHWAYSR+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H7-14-1 + O2 => H + CO + AC3H5CHO # Reaction 4396 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.06e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 7.11e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 3.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 3.47e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 3.08e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H7-14-1 + O2 <=> C5H7-14-1O2 # Reaction 4397 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: '\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING' - equation: C5H7-14-1O2 <=> AC3H5CHO + HCO # Reaction 4398 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H7-14-1O2 => AC3H5CHO + H + CO # Reaction 4399 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVC + HO2 <=> CVCCVCCOJ + OH # Reaction 4400 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.99e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 5.0e+12, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 8.0e+17, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 2.41e+17, b: -1.228, Ea: 7798.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: F_ALLYLIC_HO2-ADDITION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CVCCJCVC + HO2 <=> CVCC(OJ)CVC + OH # Reaction 4401 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.99e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 5.0e+12, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 8.0e+17, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 2.41e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVC + HO2 <=> CVCCVCCOO # Reaction 4402 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.05e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 1.65e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 1.82e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 1.95e+34, b: -6.795, Ea: 7654.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVC + HO2 <=> CVCC(OO)CVC # Reaction 4403 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.05e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 1.65e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 1.82e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 1.95e+34, b: -6.795, Ea: 7654.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCVCCOO <=> CVCCVCCOJ + OH # Reaction 4404 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.01e+53, b: -12.285, Ea: 5.2661e+04} - {P: 1.0 atm, A: 3.02e+52, b: -11.592, Ea: 5.4256e+04} - {P: 10.0 atm, A: 4.92e+46, b: -9.608, Ea: 5.3425e+04} - {P: 100.0 atm, A: 6.01e+36, b: -6.499, Ea: 4.9934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCC(OO)CVC <=> CVCC(OJ)CVC + OH # Reaction 4405 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.01e+53, b: -12.285, Ea: 5.2661e+04} - {P: 1.0 atm, A: 3.02e+52, b: -11.592, Ea: 5.4256e+04} - {P: 10.0 atm, A: 4.92e+46, b: -9.608, Ea: 5.3425e+04} - {P: 100.0 atm, A: 6.01e+36, b: -6.499, Ea: 4.9934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCVCCOJ <=> CVCCVCCVO + H # Reaction 4406 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.14e+16, b: -1.924, Ea: 1.5969e+04} - {P: 1.0 atm, A: 5.85e+17, b: -2.091, Ea: 1.6747e+04} - {P: 10.0 atm, A: 2.56e+22, b: -3.172, Ea: 1.9951e+04} - {P: 100.0 atm, A: 2.62e+25, b: -3.763, Ea: 2.3165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CJVCCVO + C2H3 <=> CVCCVCCVO # Reaction 4407 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-N + HCO <=> CVCCVCCVO # Reaction 4408 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCVCCOJ <=> C4H5-N + CH2O # Reaction 4409 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCC(OJ)CVC <=> C2H3CHO + C2H3 # Reaction 4410 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVC + O <=> CVCCVCCVO + H # Reaction 4411 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 + O <=> NC53ONE-1 + H # Reaction 4412 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING - equation: C5H91-3 + O <=> C2H3CHO + C2H5 # Reaction 4413 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING' - equation: C5H92-4 + O <=> NC52ONE-3 + H # Reaction 4414 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING' - equation: C5H92-4 + O <=> SC3H5CHO + CH3 # Reaction 4415 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING' - equation: C5H91-3 + OH => NC53ONE-1 + H + H # Reaction 4416 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.3e+37, b: -6.71, Ea: 2.9306e+04} - {P: 1.0 atm, A: 4.2e+32, b: -5.16, Ea: 3.0126e+04} - {P: 10.0 atm, A: 1.6e+20, b: -1.56, Ea: 2.633e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING - equation: C5H92-4 + OH => NC52ONE-3 + H + H # Reaction 4417 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.3e+37, b: -6.71, Ea: 2.9306e+04} - {P: 1.0 atm, A: 4.2e+32, b: -5.16, Ea: 3.0126e+04} - {P: 10.0 atm, A: 1.6e+20, b: -1.56, Ea: 2.633e+04} note: '\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING' - equation: C5H91-3 + HO2 <=> C5H91-3OOH # Reaction 4418 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALLYLIC_RADICAL+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING - equation: C5H91-3 + HO2 <=> C5H9O1-3 + OH # Reaction 4419 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-3 + HO2 <=> NC53ONE-1 + H2O # Reaction 4420 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-3OOH <=> C5H9O1-3 + OH # Reaction 4421 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-3OOH <=> NC53ONE-1 + H2O # Reaction 4422 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-3 + HO2 <=> C5H92-1OOH # Reaction 4423 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.55e+30, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 3.155e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 5.15e+44, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 1.395e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 7.2e+31, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-3 + HO2 <=> C5H9O2-1 + OH # Reaction 4424 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.885e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.465e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-3 + HO2 <=> C4H7CHO-2 + H2O # Reaction 4425 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 0.545, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 31.75, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 3.025e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 1.55e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 2.535e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-1OOH <=> C5H9O2-1 + OH # Reaction 4426 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-1OOH <=> C4H7CHO-2 + H2O # Reaction 4427 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-4 + HO2 <=> C5H92-4OOH # Reaction 4428 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.82e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 1.26e+43, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 2.06e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 5.58e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 2.88e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-4 + HO2 <=> C5H9O2-4 + OH # Reaction 4429 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.04e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 9.96e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 1.55e+18, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 5.86e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 3.28e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-4 + HO2 <=> NC52ONE-3 + H2O # Reaction 4430 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.18, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 127.0, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 1.21e+06, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 6.2e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 1.014e-04, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-4OOH <=> C5H9O2-4 + OH # Reaction 4431 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: SD !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H92-4OOH <=> NC52ONE-3 + H2O # Reaction 4432 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: SD !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H91-4OOH => CH3CHO + C3H5-A + OH # Reaction 4433 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H91-4OOH => SC3H5CHO + CH3 + OH # Reaction 4434 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H91-5OOH => CH2O + C4H71-4 + OH # Reaction 4435 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92-5OOH => CH2O + C4H71-3 + OH # Reaction 4436 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H91-3OOH + O2 <=> C5H91-3O2 + HO2 # Reaction 4437 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1OOH + O2 <=> C5H92-1O2 + HO2 # Reaction 4438 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-4OOH + O2 <=> C5H92-4O2 + HO2 # Reaction 4439 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9O1-3 <=> C2H3CHO + C2H5 # Reaction 4440 rate-constant: {A: 5.51e+22, b: -2.76, Ea: 1.398e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING - equation: C5H9O1-3 <=> C2H5CHO + C2H3 # Reaction 4441 rate-constant: {A: 8.52e+25, b: -3.61, Ea: 2.38634e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING' - equation: C5H9O2-1 <=> CH2O + C4H71-1 # Reaction 4442 rate-constant: {A: 8.52e+25, b: -3.61, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING' - equation: C5H9O2-1 <=> C4H7CHO-2 + H # Reaction 4443 rate-constant: {A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING' - equation: C5H9O2-4 <=> SC3H5CHO + CH3 # Reaction 4444 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C5H9O2-4 <=> CH3CHO + C3H5-S # Reaction 4445 rate-constant: {A: 8.52e+25, b: -3.61, Ea: 2.38634e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING' - equation: C5H91-1 + O2 <=> HCO + NC3H7CHO # Reaction 4446 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: VINYLREACTIONPATHWAYSR+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H91-1 + O2 => H + CO + NC3H7CHO # Reaction 4447 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.06e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 7.11e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 3.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 3.47e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 3.08e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 + O2 <=> PC4H8CHO-1 + O # Reaction 4448 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.16e+20, b: -2.67, Ea: 6742.0} - {P: 0.01 atm, A: 1.24e+10, b: 0.62, Ea: -277.6} - {P: 0.1 atm, A: 7.02e+20, b: -2.67, Ea: 6713.0} - {P: 0.1 atm, A: 1.29e+10, b: 0.62, Ea: -247.7} - {P: 0.316 atm, A: 8.97e+20, b: -2.7, Ea: 6724.0} - {P: 0.316 atm, A: 1.51e+10, b: 0.6, Ea: -162.5} - {P: 1.0 atm, A: 6.45e+20, b: -2.65, Ea: 6489.0} - {P: 1.0 atm, A: 1.84e+10, b: 0.58, Ea: 38.4} - {P: 3.16 atm, A: 4.09e+20, b: -2.53, Ea: 6406.0} - {P: 3.16 atm, A: 8.86e+09, b: 0.67, Ea: 248.0} - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8697.0} - {P: 10.0 atm, A: 6.67e+09, b: 0.72, Ea: 778.1} - {P: 31.6 atm, A: 2.85e+25, b: -3.77, Ea: 1.153e+04} - {P: 31.6 atm, A: 1.43e+09, b: 0.92, Ea: 1219.0} - {P: 100.0 atm, A: 9.28e+25, b: -3.8, Ea: 1.391e+04} - {P: 100.0 atm, A: 7.14e+07, b: 1.28, Ea: 1401.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1 + O2 <=> C5H91-1O2 # Reaction 4449 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: '\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING' - equation: C5H91-1O2 <=> NC3H7CHO + HCO # Reaction 4450 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1O2 => NC3H7CHO + H + CO # Reaction 4451 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-1O2 <=> PC4H8CHO-1 + O # Reaction 4452 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2 + O2 <=> CH2O + NC3H7CO # Reaction 4453 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 0.316 atm, A: 2.55e+21, b: -2.79, Ea: 2974.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 3.16 atm, A: 7.37e+24, b: -3.73, Ea: 6259.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 31.6 atm, A: 9.7e+24, b: -3.66, Ea: 9232.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2 + O2 <=> C5H91-2O2 # Reaction 4454 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 0.316 atm, A: 1.97e+42, b: -10.05, Ea: 7463.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 3.16 atm, A: 3.27e+41, b: -9.24, Ea: 9297.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 31.6 atm, A: 8.38e+34, b: -6.89, Ea: 8499.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-2O2 <=> CH2O + NC3H7CO # Reaction 4455 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 + O2 <=> C5H92-2O2 # Reaction 4456 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 0.316 atm, A: 1.97e+42, b: -10.05, Ea: 7463.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 3.16 atm, A: 3.27e+41, b: -9.24, Ea: 9297.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 31.6 atm, A: 8.38e+34, b: -6.89, Ea: 8499.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-2 + O2 => C2H3COCH3 + CH3 + O # Reaction 4457 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+11, b: 0.06, Ea: 2258.0} - {P: 0.1 atm, A: 3.09e+11, b: -0.03, Ea: 2517.0} - {P: 0.316 atm, A: 1.35e+12, b: -0.21, Ea: 3043.0} - {P: 1.0 atm, A: 2.91e+13, b: -0.57, Ea: 4182.0} - {P: 3.16 atm, A: 2.51e+15, b: -1.1, Ea: 5996.0} - {P: 10.0 atm, A: 1.49e+17, b: -1.57, Ea: 8096.0} - {P: 31.6 atm, A: 4.62e+17, b: -1.65, Ea: 9787.0} - {P: 100.0 atm, A: 9.0e+15, b: -1.11, Ea: 1.043e+04} note: '\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 !\Comment: WARNING' - equation: C5H92-2 + O2 <=> CH3CO + C2H5CHO # Reaction 4458 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 0.316 atm, A: 2.55e+21, b: -2.79, Ea: 2974.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 3.16 atm, A: 7.37e+24, b: -3.73, Ea: 6259.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 31.6 atm, A: 9.7e+24, b: -3.66, Ea: 9232.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 !\Comment: WARNING' - equation: C5H92-2O2 => C2H3COCH3 + CH3 + O # Reaction 4459 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H3OO<=>CH2CHO+O GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C5H92-2O2 <=> CH3CO + C2H5CHO # Reaction 4460 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C5H92-2O2 => CH3 + CO + C2H5CHO # Reaction 4461 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C5H92-3 + O2 <=> C5H92-3O2 # Reaction 4462 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 0.316 atm, A: 1.97e+42, b: -10.05, Ea: 7463.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 3.16 atm, A: 3.27e+41, b: -9.24, Ea: 9297.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 31.6 atm, A: 8.38e+34, b: -6.89, Ea: 8499.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 + O2 => CH3CHCO + C2H5 + O # Reaction 4463 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+11, b: 0.06, Ea: 2258.0} - {P: 0.1 atm, A: 3.09e+11, b: -0.03, Ea: 2517.0} - {P: 0.316 atm, A: 1.35e+12, b: -0.21, Ea: 3043.0} - {P: 1.0 atm, A: 2.91e+13, b: -0.57, Ea: 4182.0} - {P: 3.16 atm, A: 2.51e+15, b: -1.1, Ea: 5996.0} - {P: 10.0 atm, A: 1.49e+17, b: -1.57, Ea: 8096.0} - {P: 31.6 atm, A: 4.62e+17, b: -1.65, Ea: 9787.0} - {P: 100.0 atm, A: 9.0e+15, b: -1.11, Ea: 1.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3 + O2 <=> CH3CHO + C2H5CO # Reaction 4464 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 0.316 atm, A: 2.55e+21, b: -2.79, Ea: 2974.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 3.16 atm, A: 7.37e+24, b: -3.73, Ea: 6259.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 31.6 atm, A: 9.7e+24, b: -3.66, Ea: 9232.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-3O2 => CH3CHCO + C2H5 + O # Reaction 4465 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H3OO<=>CH2CHO+O !\Comment: WARNING' - equation: C5H92-3O2 <=> CH3CHO + C2H5CO # Reaction 4466 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO !\Comment: WARNING' - equation: C5H92-3O2 => CH3CHO + C2H5 + CO # Reaction 4467 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING' - equation: C5H91-3 + O2 <=> C5H81-3 + HO2 # Reaction 4468 rate-constant: {A: 3.276e-07, b: 5.425, Ea: 7582.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DONTGEN, MALTE, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A(2019). !\Comment: WARNING - equation: C5H92-4 + O2 <=> C5H81-3 + HO2 # Reaction 4469 rate-constant: {A: 6.36e-03, b: 4.83, Ea: 1.2638592e+04} note: '\Author: WARNING !\Ref: DIRECT CALCULATION FROM THE STATED AUTHOR !\Comment: WARNING' - equation: C5H91-4 + O2 <=> C5H81-3 + HO2 # Reaction 4470 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING' - equation: C5H92-5 + O2 <=> C5H81-3 + HO2 # Reaction 4471 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING' - equation: C5H91-3 + O2 <=> C5H91-3O2 # Reaction 4472 rate-constant: {A: 914.0, b: 2.179, Ea: -2200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSR+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C5H91-3 + O2 <=> C5H92-1O2 # Reaction 4473 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91-4 + O2 <=> C5H91-4O2 # Reaction 4474 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H91-5 + O2 <=> C5H91-5O2 # Reaction 4475 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H92-4 + O2 <=> C5H92-4O2 # Reaction 4476 rate-constant: {A: 1828.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92-5 + O2 <=> C5H92-5O2 # Reaction 4477 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H91-3O2 <=> C5H92OO1-3 # Reaction 4478 rate-constant: {A: 8.51e-12, b: 6.82, Ea: 1.842e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSRO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING - equation: C5H91-3O2 <=> C5H91OO2-3 # Reaction 4479 rate-constant: {A: 2.51e-06, b: 5.27, Ea: 1.823e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-3O2 <=> C5H81OOH3-1 # Reaction 4480 rate-constant: {A: 1.68e+06, b: 1.74, Ea: 2.813e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-3O2 <=> C5H81OOH3-4 # Reaction 4481 rate-constant: {A: 7.76e-05, b: 4.565, Ea: 2.24e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91-3O2 <=> C5H81OOH3-5 # Reaction 4482 rate-constant: {A: 1740.0, b: 2.245, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91-3O2 <=> C5H81-3 + HO2 # Reaction 4483 rate-constant: {A: 5.48e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H92OO1-4 # Reaction 4484 rate-constant: {A: 9.16, b: 3.0, Ea: 1.051e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H91OO2-4 # Reaction 4485 rate-constant: {A: 9.85e-04, b: 4.32, Ea: 8660.0} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H81OOH4-1 # Reaction 4486 rate-constant: {A: 1.18e-14, b: 7.18, Ea: 4.415e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H81OOH4-2 # Reaction 4487 rate-constant: {A: 5.27e+05, b: 1.98, Ea: 2.476e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H81OOH4-3 # Reaction 4488 rate-constant: {A: 9.25e-12, b: 6.63, Ea: 1.463e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H81OOH4-5 # Reaction 4489 rate-constant: {A: 1.459e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H81-3 + HO2 # Reaction 4490 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-4O2 <=> C5H8D14 + HO2 # Reaction 4491 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-5O2 <=> C5H92OO1-5 # Reaction 4492 rate-constant: {A: 0.0888, b: 3.39, Ea: 1.076e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-5O2 <=> C5H91OO2-5 # Reaction 4493 rate-constant: {A: 2.0e-04, b: 4.19, Ea: 6800.0} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-5O2 <=> C5H81OOH5-2 # Reaction 4494 rate-constant: {A: 2.16e+05, b: 1.86, Ea: 2.338e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-5O2 <=> C5H81OOH5-3 # Reaction 4495 rate-constant: {A: 2.56e-06, b: 5.04, Ea: 9710.0} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-5O2 <=> C5H81OOH5-4 # Reaction 4496 rate-constant: {A: 1.15e-14, b: 7.69, Ea: 1.777e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H91-5O2 <=> C5H8D14 + HO2 # Reaction 4497 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-1O2 <=> C5H92OO1-3 # Reaction 4498 rate-constant: {A: 5.91e-22, b: 9.7, Ea: 1.227e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-1O2 <=> C5H93OO1-2 # Reaction 4499 rate-constant: {A: 0.0607, b: 3.95, Ea: 2.143e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-1O2 <=> C5H82OOH1-3 # Reaction 4500 rate-constant: {A: 3.28e+05, b: 1.97, Ea: 2.484e+04} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-1O2 <=> C5H82OOH1-4 # Reaction 4501 rate-constant: {A: 0.0184, b: 3.5, Ea: 1.14e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92-1O2 <=> C5H81-2 + HO2 # Reaction 4502 rate-constant: {A: 6.24e+05, b: 2.21, Ea: 3.884e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-4O2 <=> C5H93OO2-4 # Reaction 4503 rate-constant: {A: 1.09e-20, b: 9.47, Ea: 1.305e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-4O2 <=> C5H92OO3-4 # Reaction 4504 rate-constant: {A: 0.03075, b: 4.19, Ea: 2.136e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-4O2 <=> C5H81OOH4-3 # Reaction 4505 rate-constant: {A: 0.0552, b: 3.496, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92-4O2 <=> C5H82OOH4-2 # Reaction 4506 rate-constant: {A: 1.98e+05, b: 2.02, Ea: 2.5e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-4O2 <=> C5H81-3 + HO2 # Reaction 4507 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5O2 <=> C5H93OO2-5 # Reaction 4508 rate-constant: {A: 82.0, b: 2.64, Ea: 8940.0} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-5O2 <=> C5H92OO3-5 # Reaction 4509 rate-constant: {A: 0.0297, b: 3.86, Ea: 8270.0} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-5O2 <=> C5H82OOH1-4 # Reaction 4510 rate-constant: {A: 9.0e-11, b: 6.3, Ea: 1.44e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-5O2 <=> C5H82OOH5-3 # Reaction 4511 rate-constant: {A: 4.55e+05, b: 1.93, Ea: 2.498e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-5O2 <=> C5H82OOH5-2 # Reaction 4512 rate-constant: {A: 2.48e-15, b: 7.26, Ea: 4.212e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C5H92-5O2 <=> C5H81-3 + HO2 # Reaction 4513 rate-constant: {A: 3.36e+05, b: 2.0, Ea: 2.52e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81-3 + OH <=> CH2O + C4H71-3 # Reaction 4514 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CH2CYC3H4CH3<=>WELLS/PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H81-3 + OH <=> C2H3CHO + C2H5 # Reaction 4515 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81-3 + OH <=> CH3CHO + C3H5-S # Reaction 4516 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H92OO1-3 <=> C5H9O1-2O-3 # Reaction 4517 rate-constant: {A: 1.25e+10, b: 0.842, Ea: 2.88e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSCYCLICPEROXY<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C5H92OO1-3 <=> C5H9O2-3O-1 # Reaction 4518 rate-constant: {A: 4.34e+10, b: 0.779, Ea: 2.99e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91OO2-3 <=> C5H9O1-2O-3 # Reaction 4519 rate-constant: {A: 1.15e+11, b: 0.353, Ea: 1.33e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92OO1-4 <=> C5H9O1-2O-4 # Reaction 4520 rate-constant: {A: 1.01e+10, b: 0.961, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91OO2-4 <=> C5H9O1-2O-4 # Reaction 4521 rate-constant: {A: 8.21e+10, b: 0.438, Ea: 1.29e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92OO1-5 <=> C5H9O1-2O-5 # Reaction 4522 rate-constant: {A: 1.01e+10, b: 0.961, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H91OO2-5 <=> C5H9O1-2O-5 # Reaction 4523 rate-constant: {A: 8.21e+10, b: 0.438, Ea: 1.29e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H93OO1-2 <=> C5H9O2-3O-1 # Reaction 4524 rate-constant: {A: 5.74e+10, b: 0.483, Ea: 1.3e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H93OO2-4 <=> C5H9O2-3O-4 # Reaction 4525 rate-constant: {A: 2.5e+10, b: 0.842, Ea: 2.88e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92OO3-4 <=> C5H9O2-3O-4 # Reaction 4526 rate-constant: {A: 1.15e+11, b: 0.353, Ea: 1.33e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H93OO2-5 <=> C5H9O2-3O-5 # Reaction 4527 rate-constant: {A: 1.01e+10, b: 0.961, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H92OO3-5 <=> C5H9O2-3O-5 # Reaction 4528 rate-constant: {A: 8.21e+10, b: 0.438, Ea: 1.29e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H9O1-2O-3 <=> C2H3O1-2 + C2H5CHO # Reaction 4529 rate-constant: {A: 3.27e+09, b: 0.586, Ea: 9200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H9O1-2O-3 <=> CYC2H3OCHO + C2H5 # Reaction 4530 rate-constant: {A: 5.51e+22, b: -2.76, Ea: 1.398e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: CYC2H3OCHO + OH => C2H3O1-2 + CO + H2O # Reaction 4531 rate-constant: {A: 2.8e+12, b: 0.0, Ea: -709.0} note: '\Author: WARNING !\Ref: S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480. !\Comment: WARNING' - equation: C5H9O1-2O-4 <=> CH2CHOCH2 + CH3CHO # Reaction 4532 rate-constant: {A: 4.61e+09, b: 1.213, Ea: 9900.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H9O1-2O-5 <=> C4H7O12-4 + CH2O # Reaction 4533 rate-constant: {A: 1.57e+21, b: -2.44, Ea: 1.684e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 ! !\Comment: WARNING' - equation: C5H9O2-3O-1 <=> C3H6CHO-1 + CH2O # Reaction 4534 rate-constant: {A: 3.11e+12, b: 0.121, Ea: 1.59e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H9O2-3O-4 <=> CH3CHCHO + CH3CHO # Reaction 4535 rate-constant: {A: 3.27e+09, b: 0.586, Ea: 9200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H9O2-3O-4 <=> CH3CYC2H2OCHO + CH3 # Reaction 4536 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: CH3CYC2H2OCHO + OH => CH3CHCHO + CO + H2O # Reaction 4537 rate-constant: {A: 2.8e+12, b: 0.0, Ea: -709.0} note: '\Author: WARNING !\Ref: S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480. !\Comment: WARNING' - equation: C5H9O2-3O-5 <=> C4H7O23-1 + CH2O # Reaction 4538 rate-constant: {A: 1.57e+21, b: -2.44, Ea: 1.684e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 ! !\Comment: WARNING' - equation: C5H81OOH3-4 <=> C5H81O3-4 + OH # Reaction 4539 rate-constant: {A: 1.44e+16, b: -1.178, Ea: 1.05e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH<=>CYCETH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C5H81OOH3-5 <=> C5H81O3-5 + OH # Reaction 4540 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.733468e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH4-2 <=> C5H81O2-4 + OH # Reaction 4541 rate-constant: {A: 3.8e+09, b: 0.443, Ea: 4.97e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH4-3 <=> C5H81O3-4 + OH # Reaction 4542 rate-constant: {A: 1.71e+16, b: -1.218, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH4-3 <=> C5H82O1-4 + OH # Reaction 4543 rate-constant: {A: 5.77e+17, b: -1.416, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH4-5 <=> C5H81O4-5 + OH # Reaction 4544 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071473e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH5-3 <=> C5H81O3-5 + OH # Reaction 4545 rate-constant: {A: 5.16e+09, b: 0.267, Ea: 2.47e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH5-4 <=> C5H81O4-5 + OH # Reaction 4546 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071473e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82OOH4-2 <=> C5H82O2-4 + OH # Reaction 4547 rate-constant: {A: 4.49e+09, b: 0.8, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H82OOH1-4 <=> C5H82O4-5 + OH # Reaction 4548 rate-constant: {A: 1.71e+16, b: -1.218, Ea: 2.79e+04} note: |- DONG 0605!C5H82OOH1-4<=>C5H82O4-5+OH +3.77000000E+010 +5.54000000E-001 +1.45000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C5H82OOH5-3 <=> C5H82O3-5 + OH # Reaction 4549 rate-constant: {A: 3.8e+09, b: 0.443, Ea: 4.97e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81O2-4 + OH => H2O + C3H4-A + CH3CO # Reaction 4550 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O3-4 + OH => H2O + C2H3 + CH3CHCO # Reaction 4551 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O3-5 + OH => H2O + C2H4 + C2H3CO # Reaction 4552 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O4-5 + OH => H2O + C3H5-A + CH2CO # Reaction 4553 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O1-4 + OH => H2O + C3H4-A + CH3CO # Reaction 4554 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O2-4 + OH => H2O + C3H4-P + CH3CO # Reaction 4555 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O3-5 + OH => H2O + C4H612 + HCO # Reaction 4556 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O4-5 + OH => H2O + C3H5-S + CH2CO # Reaction 4557 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O2-4 + HO2 => H2O2 + C3H4-A + CH3CO # Reaction 4558 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O3-4 + HO2 => H2O2 + C2H3 + CH3CHCO # Reaction 4559 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O3-5 + HO2 => H2O2 + C2H4 + C2H3CO # Reaction 4560 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81O4-5 + HO2 => H2O2 + C3H5-A + CH2CO # Reaction 4561 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O1-4 + HO2 => H2O2 + C3H4-A + CH3CO # Reaction 4562 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O2-4 + HO2 => H2O2 + C3H4-P + CH3CO # Reaction 4563 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O3-5 + HO2 => H2O2 + C4H612 + HCO # Reaction 4564 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82O4-5 + HO2 => H2O2 + C3H5-S + CH2CO # Reaction 4565 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H81OOH4-3 + HO2 <=> C5H81-3,4OOH # Reaction 4566 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81OOH4-3 + HO2 <=> C5H81O-3-4OOH + OH # Reaction 4567 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81OOH4-3 + HO2 <=> C5H81KET34 + H2O # Reaction 4568 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81-3,4OOH <=> C5H81O-3-4OOH + OH # Reaction 4569 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81-3,4OOH <=> C5H81KET34 + H2O # Reaction 4570 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81OOH5-3 + HO2 <=> C5H81-3,5OOH # Reaction 4571 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81OOH5-3 + HO2 <=> C5H81O-3-5OOH + OH # Reaction 4572 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81OOH5-3 + HO2 <=> C5H81KET35 + H2O # Reaction 4573 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81-3,5OOH <=> C5H81O-3-5OOH + OH # Reaction 4574 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81-3,5OOH <=> C5H81KET35 + H2O # Reaction 4575 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82OOH1-4 + HO2 <=> C5H82-4,5OOH # Reaction 4576 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82OOH1-4 + HO2 <=> C5H82O-4-5OOH + OH # Reaction 4577 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82OOH1-4 + HO2 <=> C5H82KET45 + H2O # Reaction 4578 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82-4,5OOH <=> C5H82O-4-5OOH + OH # Reaction 4579 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82-4,5OOH <=> C5H82KET45 + H2O # Reaction 4580 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82OOH1-4 + HO2 <=> C5H82-1,4OOH # Reaction 4581 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82OOH1-4 + HO2 <=> C5H82O-4-1OOH + OH # Reaction 4582 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82OOH1-4 + HO2 <=> C5H82KET41 + H2O # Reaction 4583 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82-1,4OOH <=> C5H82O-4-1OOH + OH # Reaction 4584 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H82-1,4OOH <=> C5H82KET41 + H2O # Reaction 4585 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H81O-3-4OOH => C2H3CHO + CH3CHO + OH # Reaction 4586 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: ANALOGY TO C5H10OOH2-3O=>C2H5CHO+CH3CHO+OH' - equation: C5H81O-3-5OOH <=> C2H3CHO + C2H4O2H # Reaction 4587 rate-constant: {A: 5.51e+22, b: -2.76, Ea: 1.398e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C5H82O-4-5OOH => SC3H5CHO + CH2O + OH # Reaction 4588 rate-constant: {A: 8.69e+21, b: -2.37, Ea: 1.2629e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: C5H10OOH1-2O=>NC3H7CHO+CH2O+OH' - equation: C5H82O-4-1OOH <=> CVOCVCCOOH + CH3 # Reaction 4589 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: C5H9O2-4<=>SC3H5CHO+CH3' - equation: CVOCVCCOOH <=> OVCCVCCOJ + OH # Reaction 4590 rate-constant: {A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: AC3H5OOH<=>C3H5O+OH' - equation: OVCCVCCOJ <=> OVCCVCCVO + H # Reaction 4591 rate-constant: {A: 2.57e+20, b: -2.06, Ea: 2.20401e+04} note: '\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: C3H5O<=>C2H3CHO+H' - equation: OVCCVCCVO + O2 <=> OVCCVCCJVO + HO2 # Reaction 4592 rate-constant: {A: 2.4e+05, b: 2.5, Ea: 3.756e+04} note: WAGNON1@LLNL.GOV! DH298K=37.9, ESTIMATE 2A AS CH3CHO+O2=CH3CO+HO2 - equation: OVCCVCCVO + H <=> OVCCVCCJVO + H2 # Reaction 4593 rate-constant: {A: 1.38e+06, b: 2.4, Ea: 1905.0} note: WAGNON1@LLNL.GOV! 2A AS CH3CHO+H=CH3CO+H2 - equation: OVCCVCCVO + O <=> OVCCVCCJVO + OH # Reaction 4594 rate-constant: {A: 1.188e+13, b: 0.0, Ea: 1868.0} note: WAGNON1@LLNL.GOV! 2A AS CH3CHO+O=CH3CO+OH - equation: OVCCVCCVO + OH <=> OVCCVCCJVO + H2O # Reaction 4595 rate-constant: {A: 5.6e+12, b: 0.0, Ea: -709.0} note: '\Author: SP !\Ref: S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480. !\Comment: WARNING' - equation: OVCCVCCVO + HO2 <=> OVCCVCCJVO + H2O2 # Reaction 4596 rate-constant: {A: 3.4e+13, b: 0.0, Ea: 1.6293e+04} note: WAGNON1@LLNL.GOV! 2A AS CH3CHO+HO2=CH3CO+H2O2 - equation: CJVCCVO + CO <=> OVCCVCCJVO # Reaction 4597 rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4810.0} note: '\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: C2H3+CO<=>C2H3CO' - equation: C5H81OOH3-4 <=> C5H81-3 + HO2 # Reaction 4598 rate-constant: {A: 2.09e+11, b: 0.258, Ea: 1.07e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C5H81OOH4-3 <=> C5H81-3 + HO2 # Reaction 4599 rate-constant: {A: 1.92e+12, b: 0.079, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH4-5 <=> C5H8D14 + HO2 # Reaction 4600 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C5H81OOH5-4 <=> C5H8D14 + HO2 # Reaction 4601 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C5H82OOH1-4 <=> C5H81-3 + HO2 # Reaction 4602 rate-constant: {A: 1.92e+12, b: 0.079, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH3-1 => OH + C2H2 + C2H5CHO # Reaction 4603 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.51337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH3-5 => OH + C2H4 + C2H3CHO # Reaction 4604 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.3081e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH4-2 => OH + C3H4-A + CH3CHO # Reaction 4605 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.60098e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH5-3 => OH + C4H6 + CH2O # Reaction 4606 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.25611e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82OOH1-3 => OH + C4H6-1 + CH2O # Reaction 4607 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.81187e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82OOH4-2 => OH + C3H4-P + CH3CHO # Reaction 4608 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.51766e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82OOH5-3 => OH + C4H612 + CH2O # Reaction 4609 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.85268e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH4-1 <=> C2H2 + C3H6OOH2-1 # Reaction 4610 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.0689e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH5-2 <=> C3H4-A + C2H4O2H # Reaction 4611 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.00213e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82OOH5-2 <=> C3H4-P + C2H4O2H # Reaction 4612 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.08471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH3-4 + O2 <=> C5H81OOH3-4O2 # Reaction 4613 rate-constant: {A: 4.615e+16, b: -1.629, Ea: -20.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C5H81OOH3-5 + O2 <=> C5H81OOH3-5O2 # Reaction 4614 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH4-3 + O2 <=> C5H81OOH4-3O2 # Reaction 4615 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH4-3 + O2 <=> C5H82OOH4-1O2 # Reaction 4616 rate-constant: {A: 228.5, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH4-5 + O2 <=> C5H81OOH4-5O2 # Reaction 4617 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH5-3 + O2 <=> C5H81OOH5-3O2 # Reaction 4618 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH5-3 + O2 <=> C5H82OOH5-1O2 # Reaction 4619 rate-constant: {A: 228.5, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C5H81OOH5-4 + O2 <=> C5H81OOH5-4O2 # Reaction 4620 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81OOH3-4O2 <=> C5H81KET34 + OH # Reaction 4621 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H81OOH3-5O2 <=> C5H81KET35 + OH # Reaction 4622 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H81OOH4-3O2 <=> C5H81KET43 + OH # Reaction 4623 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H81OOH4-5O2 <=> C5H81KET45 + OH # Reaction 4624 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H81OOH5-3O2 <=> C5H81KET53 + OH # Reaction 4625 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H81OOH5-4O2 <=> C5H81KET54 + OH # Reaction 4626 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H82OOH4-1O2 <=> C5H82KET41 + OH # Reaction 4627 rate-constant: {A: 376.8, b: 2.2, Ea: 1.53e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H82OOH5-1O2 <=> C5H82KET51 + OH # Reaction 4628 rate-constant: {A: 1115.0, b: 1.8, Ea: 1.66e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C5H81KET34 => C5H81KET34O + OH # Reaction 4629 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET34O => C2H3CO + CH3CHO # Reaction 4630 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET35 => C5H81KET35O + OH # Reaction 4631 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET35O => C2H3 + CH2CO + CH2O # Reaction 4632 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108} - equation: C5H81KET43 => C5H81KET43O + OH # Reaction 4633 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET43O => C2H3CHO + CH3CO # Reaction 4634 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET45 => C5H81KET45O + OH # Reaction 4635 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET45O => C3H5-A + CO + CH2O # Reaction 4636 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET53 => C5H81KET53O + OH # Reaction 4637 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET53O => C2H3CHO + CH2CHO # Reaction 4638 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET54 => C5H81KET54O + OH # Reaction 4639 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81KET54O => AC3H5CHO + HCO # Reaction 4640 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82KET41 => C5H82KET41O + OH # Reaction 4641 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82KET41O => C2H2 + CH3CO + CH2O # Reaction 4642 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82KET51 => C5H82KET51O + OH # Reaction 4643 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H82KET51O => C2H2 + CH2CHO + CH2O # Reaction 4644 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10 <=> C4H72-2 + CH3 # Reaction 4645 rate-constant: {A: 2.4e+23, b: -1.926, Ea: 1.014e+05} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C5H81-3C5H8D14\CYC3H5CHCH2!TODO! ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CC5H10BC5H10 \MECHCOMMENTS: KPS, 22 / 07 / 2015 REACTION CLASS \E_RADICAL_BETA_SCISSION IS EMPTY \MECHCOMMENTS: KPS, 22 / 07 / 2015 WHEN COMBINING JBS PENTANE WITH CWS ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS \MECHCOMMENTS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED \MECHCOMMENTS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWS AND SEPERATED THEM INTO THEIR REACTION CLASSES MEANING THAT SOME REACTIONS \MECHCOMMENTS: HAVE BEEN REMOVED FROM THIS SUBMECHANISM. EACH RATE CONSTANT IS COMMENTED \MECHCOMMENTS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWS KINETICS ARE MUCH MORE DETAILED. ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: BC5H10 <=> IC4H7-I1 + CH3 # Reaction 4646 duplicate: true rate-constant: {A: 4.3e+64, b: -13.4, Ea: 1.35e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H10 <=> IC4H7-I1 + CH3 # Reaction 4647 duplicate: true rate-constant: {A: 1.46e+39, b: -6.7, Ea: 1.0874e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H9-C + H <=> BC5H10 # Reaction 4648 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 9.25e+39, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 7.0e+60, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 1.69e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 5.0e+57, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 4.53e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 8.4e+52, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 2.39e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 3.45e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 5.5e+20, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 7.7e+14, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 3.57e+11, b: 0.65, Ea: -610.0} note: |- UPDATES FROM SN !C3H5-A+H=C3H6,RATE FROM YE, PROCI (2015), 223-230 KUKKADAPU1@LLNL.GOV - equation: AC5H9-C + H <=> AC5H10 # Reaction 4649 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 9.25e+39, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 7.0e+60, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 1.69e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 5.0e+57, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 4.53e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 8.4e+52, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 2.39e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 3.45e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 5.5e+20, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 7.7e+14, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 3.57e+11, b: 0.65, Ea: -610.0} note: |- ! ! ! ! ! ! ! ! ! ! ! ! ! !C3H5-A+H=C3H6,RATE FROM YE, PROCI (2015), 223-230 KUKKADAPU1@LLNL.GOV - equation: AC5H9-C + H => CH3 + C4H72-2 # Reaction 4650 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.8e+36, b: -6.21, Ea: 2.2598e+04} - {P: 0.01 atm, A: 6.29e+22, b: -2.17, Ea: 1.5669e+04} - {P: 0.1 atm, A: 3.78e+38, b: -6.65, Ea: 2.6214e+04} - {P: 0.1 atm, A: 3.79e+20, b: -1.54, Ea: 1.5995e+04} - {P: 1.0 atm, A: 6.68e+37, b: -6.26, Ea: 2.9403e+04} - {P: 1.0 atm, A: 1.62e+18, b: -0.96, Ea: 1.6085e+04} - {P: 10.0 atm, A: 4.66e+42, b: -7.45, Ea: 3.8323e+04} - {P: 10.0 atm, A: 3.04e+21, b: -1.86, Ea: 1.9953e+04} - {P: 100.0 atm, A: 4.57e+38, b: -6.21, Ea: 4.0659e+04} - {P: 100.0 atm, A: 1.42e+11, b: 1.06, Ea: 1.651e+04} note: |- ! ! ! ! ! ! ! ! ! ! ! ! ! ! KUKKADAPU1@LLNL.GOV, FROM C3H5-A+H=C2H3+CH3, - equation: AC5H9-A2 + H <=> AC5H10 # Reaction 4651 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 1.85e+40, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 1.4e+61, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 3.37e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 1.0e+58, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 9.06e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 1.68e+53, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 4.78e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 6.89e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 1.1e+21, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 1.54e+15, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 7.13e+11, b: 0.65, Ea: -610.0} note: |- !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 FROM C3H5-A+H=C3H6, KUKKADAPU1@LLNL.GOV - equation: AC5H9-A2 + H => CH3 + C4H71-2 # Reaction 4652 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.8e+36, b: -6.21, Ea: 2.2598e+04} - {P: 0.01 atm, A: 6.29e+22, b: -2.17, Ea: 1.5669e+04} - {P: 0.1 atm, A: 3.78e+38, b: -6.65, Ea: 2.6214e+04} - {P: 0.1 atm, A: 3.79e+20, b: -1.54, Ea: 1.5995e+04} - {P: 1.0 atm, A: 6.68e+37, b: -6.26, Ea: 2.9403e+04} - {P: 1.0 atm, A: 1.62e+18, b: -0.96, Ea: 1.6085e+04} - {P: 10.0 atm, A: 4.66e+42, b: -7.45, Ea: 3.8323e+04} - {P: 10.0 atm, A: 3.04e+21, b: -1.86, Ea: 1.9953e+04} - {P: 100.0 atm, A: 4.57e+38, b: -6.21, Ea: 4.0659e+04} - {P: 100.0 atm, A: 1.42e+11, b: 1.06, Ea: 1.651e+04} note: |- !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 ! ! KUKKADAPU1@LLNL.GOV, FROM C3H5-A+H=C2H3+CH3, - equation: CC5H9-B + H <=> BC5H10 # Reaction 4653 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 9.25e+39, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 7.0e+60, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 1.69e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 5.0e+57, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 4.53e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 8.4e+52, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 2.39e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 3.45e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 5.5e+20, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 7.7e+14, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 3.57e+11, b: 0.65, Ea: -610.0} note: |- !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !C3H5-A+H=C3H6,RATE FROM YE, PROCI (2015), 223-230 KUKKADAPU1@LLNL.GOV - equation: CC5H9-B + H <=> CC5H10 # Reaction 4654 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.0e+64, b: -15.02, Ea: 2.389e+04} - {P: 0.01 atm, A: 9.25e+39, b: -8.59, Ea: 6466.0} - {P: 0.1 atm, A: 7.0e+60, b: -13.84, Ea: 2.4846e+04} - {P: 0.1 atm, A: 1.69e+34, b: -6.64, Ea: 5193.0} - {P: 1.0 atm, A: 5.0e+57, b: -12.7, Ea: 2.5947e+04} - {P: 1.0 atm, A: 4.53e+29, b: -5.1, Ea: 4172.0} - {P: 10.0 atm, A: 8.4e+52, b: -11.13, Ea: 2.591e+04} - {P: 10.0 atm, A: 2.39e+25, b: -3.68, Ea: 3143.0} - {P: 100.0 atm, A: 3.45e+44, b: -8.62, Ea: 2.2842e+04} - {P: 100.0 atm, A: 5.5e+20, b: -2.16, Ea: 1917.0} - {P: 1000.0 atm, A: 7.7e+14, b: -0.31, Ea: 435.0} - {P: 1000.0 atm, A: 3.57e+11, b: 0.65, Ea: -610.0} note: |- ! ! ! ! ! ! ! ! ! ! ! ! ! !C3H5-A+H=C3H6,RATE FROM YE, PROCI (2015), 223-230 KUKKADAPU1@LLNL.GOV - equation: CC5H9-B + H => CH3 + IC4H7-I1 # Reaction 4655 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.8e+36, b: -6.21, Ea: 2.2598e+04} - {P: 0.01 atm, A: 6.29e+22, b: -2.17, Ea: 1.5669e+04} - {P: 0.1 atm, A: 3.78e+38, b: -6.65, Ea: 2.6214e+04} - {P: 0.1 atm, A: 3.79e+20, b: -1.54, Ea: 1.5995e+04} - {P: 1.0 atm, A: 6.68e+37, b: -6.26, Ea: 2.9403e+04} - {P: 1.0 atm, A: 1.62e+18, b: -0.96, Ea: 1.6085e+04} - {P: 10.0 atm, A: 4.66e+42, b: -7.45, Ea: 3.8323e+04} - {P: 10.0 atm, A: 3.04e+21, b: -1.86, Ea: 1.9953e+04} - {P: 100.0 atm, A: 4.57e+38, b: -6.21, Ea: 4.0659e+04} - {P: 100.0 atm, A: 1.42e+11, b: 1.06, Ea: 1.651e+04} note: |- ! ! ! ! ! ! ! ! ! ! ! ! ! ! KUKKADAPU1@LLNL.GOV, FROM C3H5-A+H=C2H3+CH3, - equation: C4H71-3 + CH3 (+M) <=> CC5H10 (+M) # Reaction 4656 type: falloff low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.4} efficiencies: {AR: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 !RATE FROM YE, PROCI (2015), 223-230 \Author: SD !\Ref: TSANG '91 !\Comment: WARNING - equation: CC5H10 <=> IC3H7 + C2H3 # Reaction 4657 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88e+78, b: -18.72, Ea: 1.2985e+05} - {P: 0.01 atm, A: 1.69e+59, b: -13.61, Ea: 1.1329e+05} - {P: 0.1 atm, A: 8.74e+76, b: -17.89, Ea: 1.3154e+05} - {P: 0.1 atm, A: 2.0e+60, b: -13.66, Ea: 1.1489e+05} - {P: 1.0 atm, A: 5.8e+75, b: -17.17, Ea: 1.3443e+05} - {P: 1.0 atm, A: 6.7e+54, b: -11.79, Ea: 1.1384e+05} - {P: 10.0 atm, A: 8.12e+71, b: -15.75, Ea: 1.3596e+05} - {P: 10.0 atm, A: 1.06e+47, b: -9.27, Ea: 1.1151e+05} - {P: 100.0 atm, A: 2.15e+64, b: -13.37, Ea: 1.3454e+05} - {P: 100.0 atm, A: 7.29e+38, b: -6.7, Ea: 1.0874e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + OH <=> CC5H9-A + H2O # Reaction 4658 rate-constant: {A: 1.4e+08, b: 1.61, Ea: -35.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! - equation: CC5H10 + HO2 <=> CC5H9-A + H2O2 # Reaction 4659 rate-constant: {A: 2.892e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + CH3 <=> CC5H9-A + CH4 # Reaction 4660 rate-constant: {A: 0.45, b: 3.65, Ea: 7154.0} note: '\Author: SN !\Ref: ALKANE RATE RULE !\Comment: WARNING' - equation: CC5H10 + CH3 <=> CC5H9-B + CH4 # Reaction 4661 rate-constant: {A: 333.0, b: 2.92, Ea: 4370.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H10 + CH3O <=> CC5H9-A + CH3OH # Reaction 4662 rate-constant: {A: 4.35e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + CH3O2 <=> CC5H9-A + CH3O2H # Reaction 4663 rate-constant: {A: 2.892e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + OH <=> AC5H9-C + H2O # Reaction 4664 rate-constant: {A: 6.24e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + HO2 <=> AC5H9-C + H2O2 # Reaction 4665 rate-constant: {A: 1.928e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + CH3 <=> AC5H9-C + CH4 # Reaction 4666 rate-constant: {A: 111.0, b: 3.27, Ea: 7150.0} note: '\Author: SN !\Ref: 2*RATE RULE PRIMARY !ALLYL WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + CH3 <=> CC5H9-B + CH4 # Reaction 4667 rate-constant: {A: 111.0, b: 3.27, Ea: 7150.0} note: '\Author: SN !\Ref: 2*RATE RULE PRIMARY !ALLYL WARNING NO !\Comment: WARNING' - equation: BC5H10 + CH3O <=> AC5H9-C + CH3OH # Reaction 4668 rate-constant: {A: 180.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + CH3O2 <=> AC5H9-C + CH3O2H # Reaction 4669 rate-constant: {A: 1.928e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + OH <=> CC5H9-B + H2O # Reaction 4670 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + HO2 <=> CC5H9-B + H2O2 # Reaction 4671 rate-constant: {A: 9639.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + CH3O <=> CC5H9-B + CH3OH # Reaction 4672 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + CH3O2 <=> CC5H9-B + CH3O2H # Reaction 4673 rate-constant: {A: 9639.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + OH <=> CC5H9-B + H2O # Reaction 4674 rate-constant: {A: 614.0, b: 3.2, Ea: -3500.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + HO2 <=> CC5H9-B + H2O2 # Reaction 4675 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + CH3O <=> CC5H9-B + CH3OH # Reaction 4676 rate-constant: {A: 10.0, b: 2.85, Ea: 5231.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + CH3O2 <=> CC5H9-B + CH3O2H # Reaction 4677 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + OH <=> BC5H10OH # Reaction 4678 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! - equation: CC5H10 + OH <=> CC5H10OH # Reaction 4679 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10 + OH <=> IC3H7 + CH3CHO # Reaction 4680 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10 + OH <=> IC4H9 + CH2O # Reaction 4681 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BC5H10OH + O2 <=> BO2C5H10OH # Reaction 4682 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H10OH + O2 <=> CO2C5H10OH # Reaction 4683 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: BO2C5H10OH => CH3COCH3 + CH3CHO + OH # Reaction 4684 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CO2C5H10OH => IC3H7CHO + CH2O + OH # Reaction 4685 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: AC5H9-A2 + HO2 <=> AC5H9O-A2 + OH # Reaction 4686 rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! - equation: AC5H9-A2 + CH3O2 <=> AC5H9O-A2 + CH3O # Reaction 4687 rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: AC5H9-A2 + C2H5O2 <=> AC5H9O-A2 + C2H5O # Reaction 4688 rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: CC5H9-B + HO2 <=> CC5H9O-B + OH # Reaction 4689 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H9-B + CH3O2 <=> CC5H9O-B + CH3O # Reaction 4690 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H9-B + C2H5O2 <=> CC5H9O-B + C2H5O # Reaction 4691 rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !' - equation: AC5H9O-A2 <=> C4H71-2 + CH2O # Reaction 4692 rate-constant: {A: 9.21e+17, b: -1.43, Ea: 3.033e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! - equation: AC5H9-D <=> AC5H9-A2 # Reaction 4693 rate-constant: {A: 2.22e+12, b: 0.0, Ea: 3.17e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERISATION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: 2*OLD RATEWARNING ! - equation: AC5H10 <=> C3H5-T + C2H5 # Reaction 4694 rate-constant: {A: 8.922e+24, b: -2.409, Ea: 1.005e+05} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CC5H10BC5H10 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: AC5H10 \MECHCOMMENTS: AC5H10 SUBMECH CONTAINS B13DE2M(BUTA-1,3-DIENE-2-METHYL OR 2-METHYL-1,3-BUTADIENE AS A SUBMECH BELOW \MECHCOMMENTS: IF SIMULATING IC4H10, AC5H10 SUBMECHANISM IN C5-MODULE IS NECESSARY ALONG WITH B13DE2M SUBMECH. \MECHCOMMENTS: KPS, 22 / 07 / 2015 WHEN COMBINING JBS PENTANE WITH CWS ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS \MECHCOMMENTS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED \MECHCOMMENTS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWS AND SEPERATED THEM INTO THEIR REACTION CLASSED. EACH RATE CONSTANT IS COMMENTED \MECHCOMMENTS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWS KINETICS ARE MUCH MORE DETAILED. \MECHCOMMENTS: DUPLICATED KINETICS \MECHCOMMENTS: POSSIBLE DUPLICATED REACTIONS, WE ALL NEED TO DISCUSS COMBINING THESE REACTIONS WITH OTHER PARTS OF MECHANISM ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING - equation: IC4H7 + CH3 (+M) <=> AC5H10 (+M) # Reaction 4695 type: falloff low-P-rate-constant: {A: 5.865e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 1.5e+14, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + O <=> AC5H9-A2 + OH # Reaction 4696 rate-constant: {A: 3.7e+05, b: 2.56, Ea: -1130.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING - equation: AC5H10 + OH <=> AC5H9-A2 + H2O # Reaction 4697 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + HO2 <=> AC5H9-A2 + H2O2 # Reaction 4698 rate-constant: {A: 9639.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + CH3 <=> AC5H9-A2 + CH4 # Reaction 4699 rate-constant: {A: 54.3, b: 3.27, Ea: 7150.0} note: '\Author: SN !\Ref: PRIMARY ALLYLIC RATE RULE !\Comment: WARNING' - equation: AC5H10 + CH3O2 <=> AC5H9-A2 + CH3O2H # Reaction 4700 rate-constant: {A: 9639.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + CH3O <=> AC5H9-A2 + CH3OH # Reaction 4701 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + OH <=> AC5H9-C + H2O # Reaction 4702 rate-constant: {A: 2.764e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + HO2 <=> AC5H9-C + H2O2 # Reaction 4703 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + CH3 <=> AC5H9-C + CH4 # Reaction 4704 rate-constant: {A: 161.0, b: 3.12, Ea: 6320.0} note: '\Author: SN !\Ref: WANG, !KUN, ET AL. ! !\Comment: WARNING' - equation: AC5H10 + CH3O2 <=> AC5H9-C + CH3O2H # Reaction 4705 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + CH3O <=> AC5H9-C + CH3OH # Reaction 4706 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + OH <=> AC5H9-D + H2O # Reaction 4707 rate-constant: {A: 7.01e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + HO2 <=> AC5H9-D + H2O2 # Reaction 4708 rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + CH3O <=> AC5H9-D + CH3OH # Reaction 4709 rate-constant: {A: 2.18e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + CH3O2 <=> AC5H9-D + CH3O2H # Reaction 4710 rate-constant: {A: 1.45e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H9-A2 <=> C3H4-A + C2H5 # Reaction 4711 rate-constant: {A: 1.983e+20, b: -1.63, Ea: 5.924e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING - equation: B13DE2M + H <=> AC5H9-C # Reaction 4712 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 1300.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: C4H612 + CH3 <=> AC5H9-C # Reaction 4713 rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.0} note: '\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250?275. EXTERNAL CH3 ATOM ADDITION TO PROPENE !\Comment: WARNING' - equation: B13DE2M + H <=> AC5H9-D # Reaction 4714 rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2620.0} note: '\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING' - equation: AC5H9-D <=> C3H5-T + C2H4 # Reaction 4715 rate-constant: {A: 1.22e+12, b: 0.64, Ea: 2.937e+04} note: '\Author: WARNING !\Ref: CURRAN IJCK, 2006, 38, 250-275. !\Comment: WARNING' - equation: C5H91-4 <=> B13DE2M + H # Reaction 4716 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.50909706e+60, b: -15.6154193, Ea: 5.25951436e+04} - {P: 0.1 atm, A: 3.49954087e+63, b: -16.092156, Ea: 5.76103856e+04} - {P: 1.0 atm, A: 1.71805339e+52, b: -12.3121881, Ea: 5.51460607e+04} - {P: 10.0 atm, A: 2.12176631e+36, b: -7.30362154, Ea: 4.98316975e+04} - {P: 100.0 atm, A: 7.50425158e+23, b: -3.38468317, Ea: 4.70358747e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + H <=> B13DE2M + H # Reaction 4717 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.02763128e+20, b: -2.45818345, Ea: 1.53655233e+04} - {P: 0.1 atm, A: 6.01758601e+28, b: -4.69847828, Ea: 2.10346004e+04} - {P: 1.0 atm, A: 1.56798728e+36, b: -6.71854681, Ea: 2.78808436e+04} - {P: 10.0 atm, A: 4.2394139e+34, b: -6.0751291, Ea: 3.13653704e+04} - {P: 100.0 atm, A: 1.42461385e+20, b: -1.68786152, Ea: 2.93083526e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + H <=> B13DE2M + H # Reaction 4718 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88966885e+17, b: -1.31860516, Ea: 9941.87061} - {P: 0.1 atm, A: 1.40863076e+24, b: -3.26537518, Ea: 1.473949e+04} - {P: 1.0 atm, A: 1.99732982e+32, b: -5.51341682, Ea: 2.16864243e+04} - {P: 10.0 atm, A: 2.31639525e+32, b: -5.34581998, Ea: 2.59205491e+04} - {P: 100.0 atm, A: 5.28360412e+18, b: -1.18950262, Ea: 2.43230912e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> CH3 + C4H6-1 # Reaction 4719 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 7.86e+33, b: -6.2, Ea: 2.1741e+04} - {P: 0.01 atm, A: 7.45e+32, b: -5.914, Ea: 2.1197e+04} - {P: 0.1 atm, A: 1.75e+39, b: -7.702, Ea: 2.5764e+04} - {P: 1.0 atm, A: 1.35e+49, b: -10.448, Ea: 3.3678e+04} - {P: 10.0 atm, A: 2.43e+58, b: -12.956, Ea: 4.306e+04} - {P: 100.0 atm, A: 2.82e+63, b: -14.202, Ea: 5.2366e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> C4H6 + CH3 # Reaction 4720 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.5e+15, b: -0.514, Ea: 4054.0} - {P: 0.01 atm, A: 3.55e+15, b: -0.569, Ea: 4064.0} - {P: 0.1 atm, A: 5.82e+21, b: -2.327, Ea: 8278.0} - {P: 1.0 atm, A: 1.47e+30, b: -4.675, Ea: 1.4611e+04} - {P: 10.0 atm, A: 4.93e+36, b: -6.442, Ea: 2.0902e+04} - {P: 100.0 atm, A: 6.29e+37, b: -6.611, Ea: 2.5275e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> CH3 + C4H612 # Reaction 4721 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 7.84e+29, b: -4.551, Ea: 1.9613e+04} - {P: 0.001 atm, A: 3.62e+26, b: -3.459, Ea: 1.8811e+04} - {P: 0.01 atm, A: 6.84e+43, b: -8.545, Ea: 2.848e+04} - {P: 0.01 atm, A: 8.65e+34, b: -5.838, Ea: 2.4528e+04} - {P: 0.1 atm, A: 1.36e+55, b: -11.61, Ea: 3.8907e+04} - {P: 0.1 atm, A: 5.74e+40, b: -7.405, Ea: 3.0187e+04} - {P: 1.0 atm, A: 4.01e+60, b: -12.921, Ea: 4.8089e+04} - {P: 1.0 atm, A: 3.09e+42, b: -7.761, Ea: 3.4456e+04} - {P: 10.0 atm, A: 7.57e+58, b: -12.194, Ea: 5.4172e+04} - {P: 10.0 atm, A: 9.06e+38, b: -6.618, Ea: 3.6174e+04} - {P: 100.0 atm, A: 1.95e+48, b: -9.056, Ea: 5.5145e+04} - {P: 100.0 atm, A: 4.5e+28, b: -3.589, Ea: 3.3961e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> C2H3 + C3H6 # Reaction 4722 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.73e+15, b: -0.549, Ea: 1.1258e+04} - {P: 0.01 atm, A: 1.55e+13, b: 0.035, Ea: 1.0034e+04} - {P: 0.1 atm, A: 2.01e+16, b: -0.853, Ea: 1.1982e+04} - {P: 1.0 atm, A: 3.28e+22, b: -2.604, Ea: 1.6335e+04} - {P: 10.0 atm, A: 3.68e+29, b: -4.551, Ea: 2.2233e+04} - {P: 100.0 atm, A: 2.03e+35, b: -6.061, Ea: 2.8899e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> IC3H7 + C2H2 # Reaction 4723 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.45e+28, b: -4.831, Ea: 1.9829e+04} - {P: 0.001 atm, A: 5.9e+27, b: -4.451, Ea: 1.8323e+04} - {P: 0.01 atm, A: 2.76e+34, b: -6.521, Ea: 2.4661e+04} - {P: 0.01 atm, A: 2.09e+24, b: -3.466, Ea: 1.6311e+04} - {P: 0.1 atm, A: 1.69e+40, b: -8.065, Ea: 3.0567e+04} - {P: 0.1 atm, A: 2.49e+28, b: -4.628, Ea: 1.8794e+04} - {P: 1.0 atm, A: 1.02e+46, b: -9.558, Ea: 3.7936e+04} - {P: 1.0 atm, A: 3.34e+37, b: -7.203, Ea: 2.5176e+04} - {P: 10.0 atm, A: 1.67e+52, b: -11.151, Ea: 4.7256e+04} - {P: 10.0 atm, A: 7.22e+48, b: -10.345, Ea: 3.4672e+04} - {P: 100.0 atm, A: 4.53e+59, b: -13.096, Ea: 5.924e+04} - {P: 100.0 atm, A: 2.51e+59, b: -13.159, Ea: 4.6457e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> C3H5-T + C2H4 # Reaction 4724 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 8.96e+21, b: -2.339, Ea: 1.0878e+04} - {P: 0.001 atm, A: 1.1e+40, b: -7.801, Ea: 2.1077e+04} - {P: 0.01 atm, A: 6.28e+23, b: -2.862, Ea: 1.2347e+04} - {P: 0.01 atm, A: 3.19e+46, b: -9.595, Ea: 2.6612e+04} - {P: 0.1 atm, A: 1.5e+30, b: -4.627, Ea: 1.7466e+04} - {P: 0.1 atm, A: 2.62e+53, b: -11.426, Ea: 3.4105e+04} - {P: 1.0 atm, A: 6.65e+36, b: -6.431, Ea: 2.3659e+04} - {P: 1.0 atm, A: 7.48e+57, b: -12.501, Ea: 4.1634e+04} - {P: 10.0 atm, A: 4.35e+39, b: -7.118, Ea: 2.8443e+04} - {P: 10.0 atm, A: 4.6e+57, b: -12.233, Ea: 4.7657e+04} - {P: 100.0 atm, A: 1.43e+35, b: -5.722, Ea: 2.9659e+04} - {P: 100.0 atm, A: 4.22e+51, b: -10.341, Ea: 5.123e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> C2H5 + C3H4-A # Reaction 4725 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.49e+33, b: -5.939, Ea: 2.1175e+04} - {P: 0.001 atm, A: 3.03e+31, b: -5.344, Ea: 2.1786e+04} - {P: 0.01 atm, A: 3.96e+42, b: -8.521, Ea: 2.7178e+04} - {P: 0.01 atm, A: 1.1e+45, b: -9.202, Ea: 3.0895e+04} - {P: 0.1 atm, A: 2.08e+52, b: -11.178, Ea: 3.5802e+04} - {P: 0.1 atm, A: 1.04e+57, b: -12.443, Ea: 4.227e+04} - {P: 1.0 atm, A: 1.14e+59, b: -12.916, Ea: 4.4471e+04} - {P: 1.0 atm, A: 5.4e+63, b: -14.087, Ea: 5.2822e+04} - {P: 10.0 atm, A: 1.06e+60, b: -12.997, Ea: 5.1055e+04} - {P: 10.0 atm, A: 2.44e+63, b: -13.713, Ea: 6.0459e+04} - {P: 100.0 atm, A: 1.91e+53, b: -10.933, Ea: 5.3894e+04} - {P: 100.0 atm, A: 3.11e+55, b: -11.276, Ea: 6.3901e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> C2H5 + C3H4-P # Reaction 4726 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.24e+35, b: -6.739, Ea: 2.0521e+04} - {P: 0.001 atm, A: 5.05e+37, b: -7.608, Ea: 2.2229e+04} - {P: 0.001 atm, A: 7.94e+40, b: -8.51, Ea: 2.4013e+04} - {P: 0.01 atm, A: 6.41e+34, b: -6.587, Ea: 2.0335e+04} - {P: 0.01 atm, A: 5.39e+47, b: -10.463, Ea: 2.9e+04} - {P: 0.01 atm, A: 2.47e+45, b: -9.749, Ea: 2.7893e+04} - {P: 0.1 atm, A: 7.46e+41, b: -8.565, Ea: 2.553e+04} - {P: 0.1 atm, A: 2.77e+56, b: -12.752, Ea: 3.8931e+04} - {P: 0.1 atm, A: 3.74e+52, b: -11.673, Ea: 3.5226e+04} - {P: 1.0 atm, A: 1.28e+52, b: -11.401, Ea: 3.3938e+04} - {P: 1.0 atm, A: 2.61e+60, b: -13.603, Ea: 4.8437e+04} - {P: 1.0 atm, A: 8.71e+58, b: -13.301, Ea: 4.3901e+04} - {P: 10.0 atm, A: 7.3e+60, b: -13.758, Ea: 4.3302e+04} - {P: 10.0 atm, A: 8.04e+56, b: -12.339, Ea: 5.4299e+04} - {P: 10.0 atm, A: 3.11e+61, b: -13.802, Ea: 5.2069e+04} - {P: 100.0 atm, A: 1.62e+64, b: -14.512, Ea: 5.1773e+04} - {P: 100.0 atm, A: 5.98e+42, b: -8.172, Ea: 5.3106e+04} - {P: 100.0 atm, A: 2.74e+58, b: -12.695, Ea: 5.8548e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + OH <=> SC4H9 + CH2O # Reaction 4727 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING - equation: AC5H10 + OH <=> AC5H10OH # Reaction 4728 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: KPS, THIS REACTION IS FROM JBS PENTANE !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10OH + O2 <=> AO2C5H10OH # Reaction 4729 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: KPS, THIS REACTION IS FROM JBS PENTANE !\Ref: WARNING !\Comment: WARNING' - equation: AO2C5H10OH => C2H5COCH3 + CH2O + OH # Reaction 4730 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: KPS, THIS REACTION IS FROM JBS PENTANE !\Ref: WARNING !\Comment: WARNING' - equation: AC5H10 + O <=> SC4H9 + HCO # Reaction 4731 rate-constant: {A: 7.23e+05, b: 2.34, Ea: -1050.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + O <=> IC3H7 + CH3CO # Reaction 4732 rate-constant: {A: 7.23e+05, b: 2.34, Ea: -1050.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H10 + O <=> IC4H9 + HCO # Reaction 4733 rate-constant: {A: 7.23e+05, b: 2.34, Ea: -1050.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H9-C + HO2 <=> AC5H9O-C + OH # Reaction 4734 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING - equation: AC5H9-C + CH3O2 <=> AC5H9O-C + CH3O # Reaction 4735 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING' - equation: AC5H9-C + C2H5O2 <=> AC5H9O-C + C2H5O # Reaction 4736 rate-constant: {A: 9.64e+12, b: 0.0, Ea: 0.0} note: '\Author: KPS, THIS REACTION IS FROM JBS PENTANE !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + C3H5-T <=> AC5H9O-C # Reaction 4737 rate-constant: {A: 945.0, b: 2.67, Ea: 6850.0} note: '\Author: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Ref: WARNING !\Comment: WARNING' - equation: AC5H9-C + HO2 <=> B2E2M1OJ + OH # Reaction 4738 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: AC5H9-C + CH3O2 <=> B2E2M1OJ + CH3O # Reaction 4739 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING' - equation: CH2O + C4H72-2 <=> B2E2M1OJ # Reaction 4740 rate-constant: {A: 8800.0, b: 2.48, Ea: 6100.0} note: '\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING' - equation: C4H5-I + CH3 <=> B13DE2M # Reaction 4741 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: AC5H10 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: B13DE2M ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: B13DE2M <=> B13DE2MJ + H # Reaction 4742 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.16e+74, b: -17.61, Ea: 1.2037e+05} - {P: 0.01 atm, A: 2.98e+54, b: -12.32, Ea: 1.012e+05} - {P: 0.1 atm, A: 1.73e+70, b: -16.01, Ea: 1.1951e+05} - {P: 0.1 atm, A: 1.38e+43, b: -8.87, Ea: 9.6365e+04} - {P: 1.0 atm, A: 1.08e+71, b: -15.91, Ea: 1.2486e+05} - {P: 1.0 atm, A: 6.28e+42, b: -8.51, Ea: 9.8004e+04} - {P: 10.0 atm, A: 6.4e+65, b: -14.219, Ea: 1.2498e+05} - {P: 10.0 atm, A: 4.73e+35, b: -6.26, Ea: 9.5644e+04} - {P: 100.0 atm, A: 8.05e+56, b: -11.52, Ea: 1.2182e+05} - {P: 100.0 atm, A: 4.35e+28, b: -4.06, Ea: 9.3114e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> B13DE2MJ + H2 # Reaction 4743 rate-constant: {A: 3.644e+05, b: 2.455, Ea: 4361.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: B13DE2M + O2 <=> B13DE2MJ + HO2 # Reaction 4744 rate-constant: {A: 5.96e+19, b: -1.67, Ea: 4.61921e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + OH <=> B13DE2MJ + H2O # Reaction 4745 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + HO2 <=> B13DE2MJ + H2O2 # Reaction 4746 rate-constant: {A: 0.0307, b: 4.403, Ea: 1.35472e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + CH3 <=> B13DE2MJ + CH4 # Reaction 4747 rate-constant: {A: 54.3, b: 3.27, Ea: 7150.0} note: '\Author: SN !\Ref: PRIMARY ALLYLIC RATE !RULE !\Comment: WARNING' - equation: B13DE2M + CH3O2 <=> B13DE2MJ + CH3O2H # Reaction 4748 rate-constant: {A: 0.0768, b: 4.403, Ea: 1.35472e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + C3H4-A <=> B13DE2MJ # Reaction 4749 rate-constant: {A: 945.0, b: 2.67, Ea: 6850.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING - equation: B13DE2M + H <=> CC5H9-B # Reaction 4750 rate-constant: {A: 4.24e+11, b: 0.51, Ea: 1230.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING - equation: B13DE2M + H <=> CC5H9-A # Reaction 4751 rate-constant: {A: 2.5e+11, b: 0.51, Ea: 2620.0} note: '\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING' - equation: B12DE3M + H <=> CC5H9-B # Reaction 4752 rate-constant: {A: 4.24e+11, b: 0.51, Ea: 1230.0} note: '\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING' - equation: C2H3 + C3H6 <=> CC5H9-A # Reaction 4753 rate-constant: {A: 945.0, b: 2.67, Ea: 6850.0} note: '\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING' - equation: C2H3 + CH3COCH3 <=> CC5H9O-B # Reaction 4754 rate-constant: {A: 945.0, b: 2.67, Ea: 6850.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT !\Comment: WARNING - equation: CC5H9-B + HO2 <=> B2E3M1OJ + OH # Reaction 4755 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H9-B + CH3O2 <=> B2E3M1OJ + CH3O # Reaction 4756 rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + IC4H7-I1 <=> B2E3M1OJ # Reaction 4757 rate-constant: {A: 8800.0, b: 2.48, Ea: 6100.0} note: '\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING' - equation: TC4H8CHO <=> IC3H5CHO + CH3 # Reaction 4758 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.629e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: B13DE2M ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: TC4H8CHO \MECHCOMMENTS: KPS, 22 / 07 / 2015 NOT SURE WHY THIS IS INCLUDED IN MECHANISM AS THERE ARE NO OBVIOUS FORMATION PATHWAYS ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\Comment: WARNING - equation: TC4H8CHO <=> IC4H8 + HCO # Reaction 4759 rate-constant: {A: 8.52e+12, b: 0.0, Ea: 2.009e+04} note: '\Author: WARNING !\Ref: REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\Comment: WARNING' - equation: TC4H8CHO + O2 <=> O2C4H8CHO # Reaction 4760 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING - equation: O2C4H8CHO <=> O2HC4H8CO # Reaction 4761 rate-constant: {A: 2.16e+11, b: 0.0, Ea: 1.536e+04} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: IC4H8O2H-T + CO <=> O2HC4H8CO # Reaction 4762 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 4809.0} note: '\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING' - equation: PC4H9CHO + O2 <=> PC4H9CO + HO2 # Reaction 4763 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: TC4H8CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: PC4H8CHO-1PC4H8CHO-2\PC4H8CHO-3 \MECHCOMMENTS: KPS, 22 / 07 / 2015 THESE SPECIES HAVE BEEN MOVED FROM KWS C6 / C7 MECHANISM. WE SHOULD DISCUSS. ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING - equation: PC4H9CHO + O <=> PC4H9CO + OH # Reaction 4764 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: PC4H9CHO + H <=> PC4H9CO + H2 # Reaction 4765 rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: PC4H9CHO + OH <=> PC4H9CO + H2O # Reaction 4766 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: PC4H9CHO + HO2 <=> PC4H9CO + H2O2 # Reaction 4767 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: PC4H9CHO + CH3 <=> PC4H9CO + CH4 # Reaction 4768 rate-constant: {A: 7.08e-04, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: PC4H9CHO + CH3O2 <=> PC4H9CO + CH3O2H # Reaction 4769 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: PC4H9CHO + OH <=> PC4H8CHO-1 + H2O # Reaction 4770 rate-constant: {A: 552.0, b: 3.12, Ea: -1176.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + OH <=> PC4H8CHO-2 + H2O # Reaction 4771 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + OH <=> PC4H8CHO-3 + H2O # Reaction 4772 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + OH <=> PC4H8CHO-4 + H2O # Reaction 4773 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + HO2 <=> PC4H8CHO-1 + H2O2 # Reaction 4774 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + HO2 <=> PC4H8CHO-2 + H2O2 # Reaction 4775 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + HO2 <=> PC4H8CHO-3 + H2O2 # Reaction 4776 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + HO2 <=> PC4H8CHO-4 + H2O2 # Reaction 4777 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + CH3O2 <=> PC4H8CHO-1 + CH3O2H # Reaction 4778 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + CH3O2 <=> PC4H8CHO-2 + CH3O2H # Reaction 4779 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + CH3O2 <=> PC4H8CHO-3 + CH3O2H # Reaction 4780 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H9CHO + CH3O2 <=> PC4H8CHO-4 + CH3O2H # Reaction 4781 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC3H7 + CH2CO <=> PC4H9CO # Reaction 4782 rate-constant: {A: 333.0, b: 2.73, Ea: 1.39539e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: M. PELUCCHI, COMBUST. FLAME., 2015, 162,265-26 !\Comment: UPDATED BASED ON INPUT FROM F. BATTIN LECLERC, 10 / 06 / 2016 - equation: PC4H9CO <=> PC4H9 + CO # Reaction 4783 rate-constant: {A: 5.78e+14, b: 0.0, Ea: 1.68435e+04} note: '\Author: JB !\Ref: J. M. SIMMIE, J. PHYS. CHEM. A, 116, 2012, 4528-4538 !\Comment: SAME RATE CONSTANT USED IN PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286' - equation: C2H5 + C2H3CHO <=> PC4H8CHO-1 # Reaction 4784 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH3 + AC3H5CHO <=> PC4H8CHO-2 # Reaction 4785 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C4H8-1 + HCO <=> PC4H8CHO-2 # Reaction 4786 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C3H6 + CH2CHO <=> PC4H8CHO-3 # Reaction 4787 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C2H4 + CH2CH2CHO <=> PC4H8CHO-4 # Reaction 4788 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C3H5-A + HCO <=> AC3H5CHO # Reaction 4789 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: PC4H8CHO-1 + O2 <=> PC4H8CHO-1O2 # Reaction 4790 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: ESTIMATED BY JB !\Comment: WARNING - equation: PC4H8CHO-2 + O2 <=> PC4H8CHO-2O2 # Reaction 4791 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: PC4H8CHO-3 + O2 <=> PC4H8CHO-3O2 # Reaction 4792 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: PC4H8CHO-4 + O2 <=> PC4H8CHO-4O2 # Reaction 4793 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: PC4H8CHO-1O2 <=> C4H7CHO-2 + HO2 # Reaction 4794 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION - equation: PC4H8CHO-2O2 <=> C4H7CHO-2 + HO2 # Reaction 4795 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: PC4H8CHO-2O2 <=> C4H7CHO-3 + HO2 # Reaction 4796 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: PC4H8CHO-3O2 <=> C4H7CHO-3 + HO2 # Reaction 4797 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: PC4H8CHO-3O2 <=> C4H7CHO-4 + HO2 # Reaction 4798 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: PC4H8CHO-4O2 <=> C4H7CHO-4 + HO2 # Reaction 4799 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: C4H7CHO-2 + H <=> C5D2Y1-1R + H2 # Reaction 4800 rate-constant: {A: 1.34e+13, b: 0.0, Ea: 3300.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING - equation: C4H7CHO-2 + O <=> C5D2Y1-1R + OH # Reaction 4801 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1870.0} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING' - equation: C4H7CHO-2 + OH <=> C5D2Y1-1R + H2O # Reaction 4802 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CHO-2 + O2 <=> C5D2Y1-1R + HO2 # Reaction 4803 rate-constant: {A: 1.01e+13, b: 0.0, Ea: 4.07e+04} note: '\Author: WARNING !\Ref: TAYLOR ET AL. 2.00E+03 !\Comment: WARNING' - equation: C4H7CHO-2 + HO2 <=> C5D2Y1-1R + H2O2 # Reaction 4804 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING' - equation: C4H7CHO-2 + CH3 <=> C5D2Y1-1R + CH4 # Reaction 4805 rate-constant: {A: 2.61e+06, b: 1.78, Ea: 5910.0} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING' - equation: C4H7CHO-2 + C2H3 <=> C5D2Y1-1R + C2H4 # Reaction 4806 rate-constant: {A: 1.74e+12, b: 0.0, Ea: 8440.0} note: '\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE. !\Comment: WARNING' - equation: C4H7CHO-2 + CH3O <=> C5D2Y1-1R + CH3OH # Reaction 4807 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+CH3O !\Comment: WARNING' - equation: C4H7CHO-2 + CH3O2 <=> C5D2Y1-1R + CH3O2H # Reaction 4808 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING' - equation: C5D2Y1-1R => CO + C4H71-1 # Reaction 4809 rate-constant: {A: 3.47e+12, b: 0.631, Ea: 2.7213e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CHO-3 + O <=> C4H6CHO-3,1 + OH # Reaction 4810 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING' - equation: C4H7CHO-3 + H <=> C4H6CHO-3,1 + H2 # Reaction 4811 rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING' - equation: C4H7CHO-3 + OH <=> C4H6CHO-3,1 + H2O # Reaction 4812 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CHO-3 + HO2 <=> C4H6CHO-3,1 + H2O2 # Reaction 4813 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: C4H7CHO-3 + CH3 <=> C4H6CHO-3,1 + CH4 # Reaction 4814 rate-constant: {A: 7.08e-04, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: GUPTE ET AL.,PROC COMBUST INST 31(2007) 167?74 !\Comment: WARNING' - equation: C4H7CHO-3 + O2 <=> C4H6CHO-3,1 + HO2 # Reaction 4815 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: '\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: C4H6CHO-3,1 <=> C4H71-3 + CO # Reaction 4816 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.83e+12, b: -1.44, Ea: 1.01e+04} - {P: 0.1 atm, A: 7.58e+14, b: -1.69, Ea: 1.0779e+04} - {P: 1.0 atm, A: 6.27e+17, b: -2.22, Ea: 1.2385e+04} - {P: 10.0 atm, A: 6.28e+20, b: -2.76, Ea: 1.4443e+04} - {P: 100.0 atm, A: 1.68e+22, b: -2.83, Ea: 1.611e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CHO-3 + O <=> C4H6CHO-3,2 + OH # Reaction 4817 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C4H7CHO-3 + H <=> C4H6CHO-3,2 + H2 # Reaction 4818 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C4H7CHO-3 + OH <=> C4H6CHO-3,2 + H2O # Reaction 4819 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C4H7CHO-3 + HO2 <=> C4H6CHO-3,2 + H2O2 # Reaction 4820 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C4H7CHO-3 + CH3 <=> C4H6CHO-3,2 + CH4 # Reaction 4821 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C4H7CHO-3 + O2 <=> C4H6CHO-3,2 + HO2 # Reaction 4822 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C4H6CHO-3,2 + HO2 <=> C4H6CHO-2,4O + OH # Reaction 4823 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C4H6CHO-2,4O <=> OVCCVCCVO + CH3 # Reaction 4824 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C4H7CHO-4 + O <=> C4H7CO1-4 + OH # Reaction 4825 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING' - equation: C4H7CHO-4 + H <=> C4H7CO1-4 + H2 # Reaction 4826 rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING' - equation: C4H7CHO-4 + OH <=> C4H7CO1-4 + H2O # Reaction 4827 rate-constant: {A: 3.73e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CHO-4 + HO2 <=> C4H7CO1-4 + H2O2 # Reaction 4828 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: C4H7CHO-4 + CH3 <=> C4H7CO1-4 + CH4 # Reaction 4829 rate-constant: {A: 7.08e-04, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: GUPTE ET AL.,PROC COMBUST INST 31(2007) 167?74 !\Comment: WARNING' - equation: C4H7CHO-4 + O2 <=> C4H7CO1-4 + HO2 # Reaction 4830 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: '\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING' - equation: C4H7CO1-4 <=> C3H5-A + CH2CO # Reaction 4831 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.92e+09, b: -1.23, Ea: 1.1374e+04} - {P: 0.1 atm, A: 4.59e+10, b: -1.33, Ea: 1.1655e+04} - {P: 1.0 atm, A: 1.43e+13, b: -1.75, Ea: 1.2813e+04} - {P: 10.0 atm, A: 2.48e+16, b: -2.36, Ea: 1.4821e+04} - {P: 100.0 atm, A: 2.5e+18, b: -2.61, Ea: 1.6668e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CO1-4 <=> C4H71-4 + CO # Reaction 4832 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.83e+12, b: -1.44, Ea: 1.01e+04} - {P: 0.1 atm, A: 7.58e+14, b: -1.69, Ea: 1.0779e+04} - {P: 1.0 atm, A: 6.27e+17, b: -2.22, Ea: 1.2385e+04} - {P: 10.0 atm, A: 6.28e+20, b: -2.76, Ea: 1.4443e+04} - {P: 100.0 atm, A: 1.68e+22, b: -2.83, Ea: 1.611e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H7CHO-4 + O <=> C4H6CHO-4,3 + OH # Reaction 4833 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C4H7CHO-4 + H <=> C4H6CHO-4,3 + H2 # Reaction 4834 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C4H7CHO-4 + OH <=> C4H6CHO-4,3 + H2O # Reaction 4835 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C4H7CHO-4 + HO2 <=> C4H6CHO-4,3 + H2O2 # Reaction 4836 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C4H7CHO-4 + CH3 <=> C4H6CHO-4,3 + CH4 # Reaction 4837 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C4H7CHO-4 + O2 <=> C4H6CHO-4,3 + HO2 # Reaction 4838 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C4H6CHO-4,3 <=> C4H6 + HCO # Reaction 4839 rate-constant: {A: 1.59e+13, b: 0.063, Ea: 2.40863e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING' - equation: C4H6CHO-4,3 + HO2 <=> C5H81KET53O + OH # Reaction 4840 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: |- C4H6CHO-4,3+HO2<=>C4H6CHO-4,3O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C4H6CHO-4,3O<=>C2H3CHO+CH2CHO +5.51000000E+022 -2.76000000E+000 +1.39800000E+004 !\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING \Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING - equation: CH3CO + NC3H7 <=> NC3H7COCH3 # Reaction 4841 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: PC4H8CHO-1PC4H8CHO-2\PC4H8CHO-3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC3H7COCH3C2H5COC2H5 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: NC3H7COCH3 + OH <=> NC3H7COCH2 + H2O # Reaction 4842 rate-constant: {A: 399.0, b: 3.08, Ea: 944.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT - equation: NC3H7COCH3 + HO2 <=> NC3H7COCH2 + H2O2 # Reaction 4843 rate-constant: {A: 0.0414, b: 4.07, Ea: 1.62533e+04} note: '\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT' - equation: NC3H7COCH3 + OH <=> CH3CH2CHCOCH3 + H2O # Reaction 4844 rate-constant: {A: 236.0, b: 3.15, Ea: 3050.4} note: '\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT' - equation: NC3H7COCH3 + HO2 <=> CH3CH2CHCOCH3 + H2O2 # Reaction 4845 rate-constant: {A: 0.356, b: 3.69, Ea: 1.30996e+04} note: '\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT' - equation: NC3H7COCH3 + OH <=> CH3CHCH2COCH3 + H2O # Reaction 4846 rate-constant: {A: 414.0, b: 3.0, Ea: 2440.0} note: '\Author: JB !\Ref: ESTIMATED BY JB !\Comment: WARNING' - equation: NC3H7COCH3 + HO2 <=> CH3CHCH2COCH3 + H2O2 # Reaction 4847 rate-constant: {A: 1.15e-03, b: 4.43, Ea: 1.13648e+04} note: '\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT' - equation: NC3H7COCH3 + OH <=> CH2CH2CH2COCH3 + H2O # Reaction 4848 rate-constant: {A: 2.732e+07, b: 1.813, Ea: 868.4} note: '\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: ASSUMED ANALOGOUS TO ALKANE. P1 RATE CONSTANT(SEE REFERENCE)' - equation: NC3H7COCH3 + HO2 <=> CH2CH2CH2COCH3 + H2O2 # Reaction 4849 rate-constant: {A: 0.444, b: 3.88, Ea: 1.58141e+04} note: '\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT' - equation: C2H5COC2H5 + OH <=> CH2CH2COC2H5 + H2O # Reaction 4850 rate-constant: {A: 2.7, b: 3.81, Ea: 2899.3} note: '\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT' - equation: C2H5COC2H5 + HO2 <=> CH2CH2COC2H5 + H2O2 # Reaction 4851 rate-constant: {A: 6.18e-05, b: 4.91, Ea: 1.40813e+04} note: '\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: ETHYL METHYL KETONE RATE CONSTANT' - equation: C2H5COC2H5 + OH <=> CH3CHCOC2H5 + H2O # Reaction 4852 rate-constant: {A: 236.0, b: 3.15, Ea: 3050.4} note: '\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT' - equation: C2H5COC2H5 + HO2 <=> CH3CHCOC2H5 + H2O2 # Reaction 4853 rate-constant: {A: 0.0842, b: 3.93, Ea: 1.33898e+04} note: '\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: ETHYL METHYL KETONE RATE CONSTANT' - equation: NC3H7 + CH2CO <=> NC3H7COCH2 # Reaction 4854 rate-constant: {A: 3630.0, b: 2.43, Ea: 8960.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: JB !\Ref: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE+METHYL<=>ACETONYL RADICAL !\Comment: DIVIDED BY 2 - equation: C2H3COCH3 + CH3 <=> CH3CH2CHCOCH3 # Reaction 4855 rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.0} note: '\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: PROPENE+METHYL RATE CONSTANT' - equation: C3H6 + CH3CO <=> CH3CHCH2COCH3 # Reaction 4856 rate-constant: {A: 8800.0, b: 2.48, Ea: 6130.0} note: '\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: PROPENE+ETHYL RATE CONSTANT' - equation: C2H4 + CH3COCH2 <=> CH2CH2CH2COCH3 # Reaction 4857 rate-constant: {A: 1.32e+04, b: 2.48, Ea: 6130.0} note: '\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: ETHYLENE+ETHYL RATE CONSTANT' - equation: C2H4 + C2H5CO <=> CH2CH2COC2H5 # Reaction 4858 rate-constant: {A: 8800.0, b: 2.48, Ea: 6130.0} note: '\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: PROPENE+ETHYL RATE CONSTANT' - equation: CH3CHCO + C2H5 <=> CH3CHCOC2H5 # Reaction 4859 rate-constant: {A: 3630.0, b: 2.43, Ea: 8960.0} note: "\\Author: JB !\\Ref: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE+METHYL<=>ACETONYL\ \ RADICAL !\\Comment: DIVIDED BY 2" - equation: CH3CH2CHCOCH3 + O2 <=> NC52ONEO2-3 # Reaction 4860 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: ESTIMATED BY JB !\Comment: WARNING - equation: CH3CHCH2COCH3 + O2 <=> NC52ONEO2-4 # Reaction 4861 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: CH2CH2CH2COCH3 + O2 <=> NC52ONEO2-5 # Reaction 4862 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: CH2CH2COC2H5 + O2 <=> NC53ONEO2-1 # Reaction 4863 rate-constant: {A: 6.865e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: CH3CHCOC2H5 + O2 <=> NC53ONEO2-2 # Reaction 4864 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: JB !\Ref: ESTIMATED BY JB !\Comment: WARNING' - equation: NC52ONEO2-3 <=> NC52ONE-3 + HO2 # Reaction 4865 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>ALKENE+HO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION - equation: NC52ONEO2-4 <=> NC52ONE-3 + HO2 # Reaction 4866 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: NC52ONEO2-4 <=> NC52ONE-4 + HO2 # Reaction 4867 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: NC52ONEO2-5 <=> NC52ONE-4 + HO2 # Reaction 4868 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: NC53ONEO2-1 <=> NC53ONE-1 + HO2 # Reaction 4869 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: NC53ONEO2-2 <=> NC53ONE-1 + HO2 # Reaction 4870 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: NC52ONE-3 + OH => CH2CO + C3H5-S + H2O # Reaction 4871 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: JB !\Ref: ANALOGY TO C3H6+OH<=>C3H5-A+H2O !\Comment: ALLYLIC H-ATOM ABSTRACTION FOLLOWED BY BETA-SCISSION - equation: NC52ONE-4 + OH => CH2CO + C3H5-A + H2O # Reaction 4872 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: NC53ONE-1 + OH => CH3CHCO + C2H3 + H2O # Reaction 4873 rate-constant: {A: 236.0, b: 3.15, Ea: 3050.4} note: '\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT. SECONDARY H-ATOM ABS' - equation: NC5H11OH + OH <=> C5H10OH15 + H2O # Reaction 4874 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1590.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC3H7COCH3C2H5COC2H5 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC5H11OH \MECHCOMMENTS: ADOPTED LARGELY FROM ALEX HEUFER'S N-PENTANOL MECHANISM. JB ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC5H11OH + HO2 <=> C5H10OH15 + H2O2 # Reaction 4875 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + OH <=> C5H10OH14 + H2O # Reaction 4876 rate-constant: {A: 4.67e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + HO2 <=> C5H10OH14 + H2O2 # Reaction 4877 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + OH <=> C5H10OH13 + H2O # Reaction 4878 rate-constant: {A: 1141.0, b: 2.87, Ea: -2926.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + HO2 <=> C5H10OH13 + H2O2 # Reaction 4879 rate-constant: {A: 2.76e-04, b: 4.76, Ea: 1.185e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + OH <=> C5H10OH12 + H2O # Reaction 4880 rate-constant: {A: 1.54, b: 3.7, Ea: -3736.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + HO2 <=> C5H10OH12 + H2O2 # Reaction 4881 rate-constant: {A: 7.51e-03, b: 4.52, Ea: 1.471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + OH <=> C5H10OH11 + H2O # Reaction 4882 rate-constant: {A: 3610.0, b: 2.89, Ea: -2291.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + HO2 <=> C5H10OH11 + H2O2 # Reaction 4883 rate-constant: {A: 3.5e-05, b: 5.26, Ea: 8268.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + OH <=> C5H11O-1 + H2O # Reaction 4884 rate-constant: {A: 588.0, b: 2.82, Ea: -585.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11OH + HO2 <=> C5H11O-1 + H2O2 # Reaction 4885 rate-constant: {A: 6.47e-07, b: 5.3, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OH15 <=> C5H10OH12 # Reaction 4886 rate-constant: {A: 2.95e+31, b: -6.74, Ea: 2.845e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ISOMERIZATION ___________________________________________________________________________________________________________ \Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING - equation: C5H10OH15 <=> C5H10OH11 # Reaction 4887 rate-constant: {A: 9.52e+17, b: -2.67, Ea: 1.561e+04} note: '\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH15 <=> C5H11O-1 # Reaction 4888 rate-constant: {A: 8.79e+06, b: 0.0, Ea: 8796.0} note: '\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH14 <=> C5H11O-1 # Reaction 4889 rate-constant: {A: 1.42e+09, b: 0.0, Ea: 9106.0} note: '\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH14 <=> C5H10OH11 # Reaction 4890 rate-constant: {A: 8.16e+32, b: -6.96, Ea: 2.624e+04} note: '\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH25 <=> C5H10OH21 # Reaction 4891 rate-constant: {A: 9.52e+17, b: -2.67, Ea: 1.561e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH25 <=> C5H10OH22 # Reaction 4892 rate-constant: {A: 2.95e+31, b: -6.74, Ea: 2.845e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH11 <=> C2H3OH + NC3H7 # Reaction 4893 rate-constant: {A: 2.48e+15, b: -0.58, Ea: 3.072e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING - equation: C5H10OH12 <=> C3H5OH + C2H5 # Reaction 4894 rate-constant: {A: 1.28e+15, b: -0.6, Ea: 3.04e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH13 <=> C4H71-4OH + CH3 # Reaction 4895 rate-constant: {A: 1.08e+16, b: -0.87, Ea: 3.163e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH13 <=> C4H8-1 + CH2OH # Reaction 4896 rate-constant: {A: 8.67e+15, b: -0.76, Ea: 2.924e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH14 <=> PC2H4OH + C3H6 # Reaction 4897 rate-constant: {A: 3.13e+23, b: -2.87, Ea: 3.177e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH15 <=> C3H6OH1-3 + C2H4 # Reaction 4898 rate-constant: {A: 1.35e+16, b: -0.79, Ea: 3.071e+04} note: '\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING' - equation: C5H10OH21 <=> C2H3OH + NC3H7 # Reaction 4899 rate-constant: {A: 4.90955846e+11, b: 0.635954924, Ea: 3.03706187e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OH23 <=> CH3 + C4H71-1OH # Reaction 4900 rate-constant: {A: 2.26609095e+10, b: 1.01703679, Ea: 3.09680962e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OH23 <=> CH3 + C4H71-3OH # Reaction 4901 rate-constant: {A: 2.26609095e+10, b: 1.01703679, Ea: 3.09680962e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OH32 <=> C2H5 + SC3H5OH # Reaction 4902 rate-constant: {A: 2.15157304e+11, b: 0.676678608, Ea: 2.99308765e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H10OH12 + O2 <=> C5H10OH-2O2 # Reaction 4903 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: C5H10OH13 + O2 <=> C5H10OH-3O2 # Reaction 4904 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H10OH14 + O2 <=> C5H10OH-4O2 # Reaction 4905 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H10OH15 + O2 <=> C5H10OH-5O2 # Reaction 4906 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H10OH21 + O2 <=> O2C5H10OH21 # Reaction 4907 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H10OH23 + O2 <=> O2C5H10OH23 # Reaction 4908 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H10OH32 + O2 <=> O2C5H10OH32 # Reaction 4909 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C5H10OH11 + O2 <=> PC4H9CHO + HO2 # Reaction 4910 rate-constant: {A: 1.683e+10, b: 0.761, Ea: -1635.86} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: A-HYDROXYALKYLRADICAL+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING - equation: C5H10OH22 + O2 <=> NC3H7COCH3 + HO2 # Reaction 4911 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C5H10OH-2O2 <=> C5H9OH1-1 + HO2 # Reaction 4912 rate-constant: {A: 2.07e+13, b: 0.0, Ea: 3.2999e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: HO2ELIMINATIONFROMRO2 ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C5H10OH-2O2 <=> C5H9OH1-2 + HO2 # Reaction 4913 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OH-3O2 <=> C5H9OH1-2 + HO2 # Reaction 4914 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: C5H10OH-3O2 <=> C5H9OH1-3 + HO2 # Reaction 4915 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: C5H10OH-4O2 <=> C5H9OH1-3 + HO2 # Reaction 4916 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: C5H10OH-4O2 <=> C5H9OH1-4 + HO2 # Reaction 4917 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: C5H10OH-5O2 <=> C5H9OH1-4 + HO2 # Reaction 4918 rate-constant: {A: 2.885e+09, b: 0.93, Ea: 2.98e+04} note: '\Author: JB !\Ref: J. BUGLER, K. P. SOMERS, E. J. SILKE, H. J. CURRAN, J. PHYS. CHEM. A, 119, 2015, 7510-7527 !\Comment: RATE RULE FOR CONCERTED ELIMINATION' - equation: O2C5H10OH21 <=> C5H9OH2-1 + HO2 # Reaction 4919 rate-constant: {A: 3.65e+13, b: -0.15, Ea: 3.479e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H9OH2-2 + HO2 # Reaction 4920 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H9OH2-3 + HO2 # Reaction 4921 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H9OH3-2 + HO2 # Reaction 4922 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H9OH3-1 + HO2 # Reaction 4923 rate-constant: {A: 3.86e+07, b: 1.48, Ea: 2.9631e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OH-2O2 <=> C5H10OOH2-1O # Reaction 4924 rate-constant: {A: 2.61e+10, b: 0.29, Ea: 2.0378e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: WADDINGTONMECHANISM(RO2ISOMERIZATIONSANDBETA-SCISSION) ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C5H10OOH2-1O => NC3H7CHO + CH2O + OH # Reaction 4925 rate-constant: {A: 1.99e+19, b: -1.5, Ea: 1.082e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH21 <=> C5H10OOH1-2O # Reaction 4926 rate-constant: {A: 1.18e+10, b: 0.39, Ea: 2.0322e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OOH1-2O => NC3H7CHO + CH2O + OH # Reaction 4927 rate-constant: {A: 8.69e+21, b: -2.37, Ea: 1.2629e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: HO2CH2CHO + NC3H7 <=> C5H10OOH1-2O # Reaction 4928 rate-constant: {A: 1.665e+10, b: 0.0, Ea: 6397.0} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H10OOH2-3O # Reaction 4929 rate-constant: {A: 1.8e+11, b: 0.1, Ea: 2.033e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OOH2-3O => C2H5CHO + CH3CHO + OH # Reaction 4930 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OOH2-3O <=> C2H5 + C3KET12 # Reaction 4931 rate-constant: {A: 5.51e+22, b: -2.76, Ea: 1.398e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H10OOH3-2O # Reaction 4932 rate-constant: {A: 1.8e+11, b: 0.1, Ea: 2.033e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OOH3-2O <=> CH3 + NC4KET12 # Reaction 4933 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C5H10OOH3-2O => C2H5CHO + CH3CHO + OH # Reaction 4934 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH1-1 <=> PC4H9CHO # Reaction 4935 rate-constant: {A: 8.59e+11, b: 0.318, Ea: 5.59e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: SARATHY, S. MANI, ET AL. COMBUSTION AND FLAME 159.6(2012) !\Comment: WARNING - equation: C5H9OH2-1 <=> NC3H7COCH3 # Reaction 4936 rate-constant: {A: 8.59e+11, b: 0.318, Ea: 5.59e+04} note: '\Author: SD !\Ref: SARATHY, S. MANI, ET AL. COMBUSTION AND FLAME 159.6(2012) !\Comment: WARNING' - equation: C5H9OH2-2 <=> NC3H7COCH3 # Reaction 4937 rate-constant: {A: 8.59e+11, b: 0.318, Ea: 5.59e+04} note: '\Author: SD !\Ref: SARATHY, S. MANI, ET AL. COMBUSTION AND FLAME 159.6(2012) !\Comment: WARNING' - equation: C5H9OH1-1 + HO2 <=> PC4H9CHO + HO2 # Reaction 4938 rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6810.0} note: '\Author: SD !\Ref: G. DA SILVA, J. BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25-29. !\Comment: WARNING' - equation: C5H9OH2-1 + HO2 <=> NC3H7COCH3 + HO2 # Reaction 4939 rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6810.0} note: '\Author: SD !\Ref: G. DA SILVA, J. BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25-29. !\Comment: WARNING' - equation: C5H9OH2-2 + HO2 <=> NC3H7COCH3 + HO2 # Reaction 4940 rate-constant: {A: 1.49e+05, b: 1.67, Ea: 6810.0} note: '\Author: SD !\Ref: G. DA SILVA, J. BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25-29. !\Comment: WARNING' - equation: C5H9OH1-1 + HOCHO <=> PC4H9CHO + HOCHO # Reaction 4941 rate-constant: {A: 0.0281, b: 3.286, Ea: -4509.0} note: '\Author: SD !\Ref: G. DA SILVA, ANGEW. CHEM., INT. ED. 49(2010) 7523-7525. !\Comment: WARNING' - equation: C5H9OH2-1 + HOCHO <=> NC3H7COCH3 + HOCHO # Reaction 4942 rate-constant: {A: 0.0281, b: 3.286, Ea: -4509.0} note: '\Author: SD !\Ref: G. DA SILVA, ANGEW. CHEM., INT. ED. 49(2010) 7523-7525. !\Comment: WARNING' - equation: C5H9OH2-2 + HOCHO <=> NC3H7COCH3 + HOCHO # Reaction 4943 rate-constant: {A: 0.0281, b: 3.286, Ea: -4509.0} note: '\Author: SD !\Ref: G. DA SILVA, ANGEW. CHEM., INT. ED. 49(2010) 7523-7525. !\Comment: WARNING' - equation: C5H9OH1-1 + O2 => C4H7CHO-2 + H + HO2 # Reaction 4944 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH1-1 + OH => C4H7CHO-2 + H + H2O # Reaction 4945 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH1-1 + H => C4H7CHO-2 + H + H2 # Reaction 4946 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH1-1 + O => C4H7CHO-2 + H + OH # Reaction 4947 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH1-1 + HO2 => C4H7CHO-2 + H + H2O2 # Reaction 4948 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-1 + CH3 => C4H7CHO-2 + H + CH4 # Reaction 4949 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH1-1 + CH3O2 => C4H7CHO-2 + H + CH3O2H # Reaction 4950 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-2 + O2 => C4H7CHO-2 + H + HO2 # Reaction 4951 rate-constant: {A: 25.8, b: 3.52, Ea: 3.52e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: 0.5*2-BUTENE' - equation: C5H9OH1-2 + OH => C4H7CHO-2 + H + H2O # Reaction 4952 rate-constant: {A: 2.973e+06, b: 2.072, Ea: 50.8} note: '\Author: WARNING !\Ref: ANALOGY FROM C3H6+OH<=>C3H5-A+H2O !\Comment: WARNING' - equation: C5H9OH1-2 + H => C4H7CHO-2 + H + H2 # Reaction 4953 rate-constant: {A: 7060.0, b: 2.98, Ea: 2377.9} note: '\Author: WARNING !\Ref: THIS WORK !\Comment: WB97XD / AUG-CC-PTVZ+CCSD(T) / TZ+MP2 / CBS CORRECTION' - equation: C5H9OH1-2 + O => C4H7CHO-2 + H + OH # Reaction 4954 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -3469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH1-2 + HO2 => C4H7CHO-2 + H + H2O2 # Reaction 4955 rate-constant: {A: 0.2293, b: 4.0, Ea: 1.1103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-2 + CH3 => C4H7CHO-2 + H + CH4 # Reaction 4956 rate-constant: {A: 52.6, b: 3.24, Ea: 6030.0} note: '\Author: WARNING !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH1-2 + CH3O2 => C4H7CHO-2 + H + CH3O2H # Reaction 4957 rate-constant: {A: 0.1147, b: 4.0, Ea: 1.3103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-2 + O2 <=> C5H9OH1-2,4 + HO2 # Reaction 4958 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH1-2 + OH => C5H9OH1-2,4 + H2O # Reaction 4959 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH1-2 + H => C5H9OH1-2,4 + H2 # Reaction 4960 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH1-2 + O => C5H9OH1-2,4 + OH # Reaction 4961 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH1-2 + HO2 => C5H9OH1-2,4 + H2O2 # Reaction 4962 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-2 + CH3 => C5H9OH1-2,4 + CH4 # Reaction 4963 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH1-2 + CH3O2 => C5H9OH1-2,4 + CH3O2H # Reaction 4964 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H81-3 + OH <=> C5H9OH1-2,4 # Reaction 4965 rate-constant: {A: 1.1205e+15, b: -0.71, Ea: -503.2} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C5H9OH1-2,4 + HO2 <=> C5H9OH1-2,4O + OH # Reaction 4966 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H9OH1-2,4O <=> SC3H5CHO + CH2OH # Reaction 4967 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C5H9OH1-3 + O2 => C5H9OH1-2,4 + HO2 # Reaction 4968 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH1-3 + OH => C5H9OH1-2,4 + H2O # Reaction 4969 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH1-3 + H => C5H9OH1-2,4 + H2 # Reaction 4970 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH1-3 + O => C5H9OH1-2,4 + OH # Reaction 4971 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH1-3 + HO2 => C5H9OH1-2,4 + H2O2 # Reaction 4972 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-3 + CH3 => C5H9OH1-2,4 + CH4 # Reaction 4973 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH1-3 + CH3O2 => C5H9OH1-2,4 + CH3O2H # Reaction 4974 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-4 + O2 => C5H9OH1-4,3 + HO2 # Reaction 4975 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH1-4 + OH => C5H9OH1-4,3 + H2O # Reaction 4976 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH1-4 + H => C5H9OH1-4,3 + H2 # Reaction 4977 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH1-4 + O => C5H9OH1-4,3 + OH # Reaction 4978 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH1-4 + HO2 => C5H9OH1-4,3 + H2O2 # Reaction 4979 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-4 + CH3 => C5H9OH1-4,3 + CH4 # Reaction 4980 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH1-4 + CH3O2 => C5H9OH1-4,3 + CH3O2H # Reaction 4981 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH1-4,3 + HO2 <=> C5H9OH1-4,3O + OH # Reaction 4982 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H9OH1-4,3O <=> C2H3CHO + PC2H4OH # Reaction 4983 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C5H9OH2-1 + O2 => C5H9OH2-1,3 + HO2 # Reaction 4984 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH2-1 + OH => C5H9OH2-1,3 + H2O # Reaction 4985 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH2-1 + H => C5H9OH2-1,3 + H2 # Reaction 4986 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH2-1 + O => C5H9OH2-1,3 + OH # Reaction 4987 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH2-1 + HO2 => C5H9OH2-1,3 + H2O2 # Reaction 4988 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH2-1 + CH3 => C5H9OH2-1,3 + CH4 # Reaction 4989 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH2-1 + CH3O2 => C5H9OH2-1,3 + CH3O2H # Reaction 4990 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH2-1,3 + HO2 <=> C5H9OH2-1,3O + OH # Reaction 4991 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C5H9OH2-1,3O <=> CH2COHCHO + C2H5 # Reaction 4992 rate-constant: {A: 4.38e+16, b: -0.89, Ea: 1.653e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C5H9OH2-2 + O2 => NC52ONE-3 + H + HO2 # Reaction 4993 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH2-2 + OH => NC52ONE-3 + H + H2O # Reaction 4994 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH2-2 + H => NC52ONE-3 + H + H2 # Reaction 4995 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH2-2 + O => NC52ONE-3 + H + OH # Reaction 4996 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH2-2 + HO2 => NC52ONE-3 + H + H2O2 # Reaction 4997 rate-constant: {A: 0.782, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH2-2 + CH3 => NC52ONE-3 + H + CH4 # Reaction 4998 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH2-2 + CH3O2 => NC52ONE-3 + H + CH3O2H # Reaction 4999 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH2-3 + O2 => NC52ONE-3 + H + HO2 # Reaction 5000 rate-constant: {A: 30.3, b: 3.45, Ea: 3.36e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH2-3 + OH => NC52ONE-3 + H + H2O # Reaction 5001 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -1437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH2-3 + H => NC52ONE-3 + H + H2 # Reaction 5002 rate-constant: {A: 2.266e+05, b: 2.487, Ea: 1483.24} note: '\Author: WARNING !\Ref: THIS WORK !\Comment: WB97XD / AUG-CC-PTVZ+CCSD(T) / TZ+MP2 / CBS CORRECTION' - equation: C5H9OH2-3 + O => NC52ONE-3 + H + OH # Reaction 5003 rate-constant: {A: 3.235e-03, b: 4.54, Ea: -5669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH2-3 + HO2 => NC52ONE-3 + H + H2O2 # Reaction 5004 rate-constant: {A: 0.391, b: 3.97, Ea: 1.0702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH2-3 + CH3 => NC52ONE-3 + H + CH4 # Reaction 5005 rate-constant: {A: 84.7, b: 3.12, Ea: 4780.0} note: '\Author: WARNING !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH2-3 + CH3O2 => NC52ONE-3 + H + CH3O2H # Reaction 5006 rate-constant: {A: 0.1955, b: 3.97, Ea: 1.2702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH3-2 + O2 => NC53ONE-1 + H + HO2 # Reaction 5007 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH3-2 + OH => NC53ONE-1 + H + H2O # Reaction 5008 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: SD !\Ref: ANALOGY FROM C3H6+OH<=>C3H5-A+H2O !\Comment: WARNING' - equation: C5H9OH3-2 + H => NC53ONE-1 + H + H2 # Reaction 5009 rate-constant: {A: 1.059e+04, b: 2.98, Ea: 3377.9} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C5H9OH3-2 + O => NC53ONE-1 + H + OH # Reaction 5010 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: SD !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH3-2 + HO2 => NC53ONE-1 + H + H2O2 # Reaction 5011 rate-constant: {A: 0.344, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH3-2 + CH3 => NC53ONE-1 + H + CH4 # Reaction 5012 rate-constant: {A: 78.9, b: 3.24, Ea: 7030.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH3-2 + CH3O2 => NC53ONE-1 + H + CH3O2H # Reaction 5013 rate-constant: {A: 20.4, b: 3.59, Ea: 1.916e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C5H9OH3-1 + O2 => NC53ONE-1 + H + HO2 # Reaction 5014 rate-constant: {A: 30.3, b: 3.45, Ea: 3.36e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C5H9OH3-1 + OH => NC53ONE-1 + H + H2O # Reaction 5015 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -1437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O' - equation: C5H9OH3-1 + H => NC53ONE-1 + H + H2 # Reaction 5016 rate-constant: {A: 2.266e+05, b: 2.487, Ea: 1483.24} note: '\Author: WARNING !\Ref: THIS WORK !\Comment: WB97XD / AUG-CC-PTVZ+CCSD(T) / TZ+MP2 / CBS CORRECTION' - equation: C5H9OH3-1 + O => NC53ONE-1 + H + OH # Reaction 5017 rate-constant: {A: 3.235e-03, b: 4.54, Ea: -5669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C5H9OH3-1 + HO2 => NC53ONE-1 + H + H2O2 # Reaction 5018 rate-constant: {A: 0.391, b: 3.97, Ea: 1.0702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H9OH3-1 + CH3 => NC53ONE-1 + H + CH4 # Reaction 5019 rate-constant: {A: 84.7, b: 3.12, Ea: 4780.0} note: '\Author: WARNING !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C5H9OH3-1 + CH3O2 => NC53ONE-1 + H + CH3O2H # Reaction 5020 rate-constant: {A: 0.1955, b: 3.97, Ea: 1.2702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C5H10OH-2O2 <=> C5H9OH1Q2-1 # Reaction 5021 rate-constant: {A: 1760.0, b: 2.69, Ea: 2.1498e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C5H10OH-2O2 <=> C5H9OH1Q2-3 # Reaction 5022 rate-constant: {A: 0.277, b: 3.77, Ea: 2.3992e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OH-2O2 <=> C5H9OH1Q2-4 # Reaction 5023 rate-constant: {A: 7.15e+05, b: 1.67, Ea: 1.6221e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H10OH-2O2 <=> C5H9OH1Q2-5 # Reaction 5024 rate-constant: {A: 229.0, b: 2.53, Ea: 1.7005e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH21 <=> C5H9OH2Q1-2 # Reaction 5025 rate-constant: {A: 1.92e+05, b: 2.03, Ea: 2.019e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH21 <=> C5H9OH2Q1-3 # Reaction 5026 rate-constant: {A: 5.76e+06, b: 1.54, Ea: 1.7944e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH21 <=> C5H9OH2Q1-4 # Reaction 5027 rate-constant: {A: 8.36e+06, b: 1.26, Ea: 1.6333e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH21 <=> C5H9OH2Q1-5 # Reaction 5028 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H9OH2Q3-1 # Reaction 5029 rate-constant: {A: 4.12e+04, b: 2.2, Ea: 1.9784e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H9OH2Q3-2 # Reaction 5030 rate-constant: {A: 2.85e+05, b: 2.0, Ea: 1.956e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H9OH2Q3-4 # Reaction 5031 rate-constant: {A: 0.277, b: 3.77, Ea: 2.3992e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2C5H10OH23 <=> C5H9OH2Q3-5 # Reaction 5032 rate-constant: {A: 6230.0, b: 2.35, Ea: 1.843e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H9OH3Q2-1 # Reaction 5033 rate-constant: {A: 1.35e-03, b: 4.55, Ea: 2.6985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H9OH3Q2-3 # Reaction 5034 rate-constant: {A: 2.85e+05, b: 2.0, Ea: 1.956e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H9OH3Q2-4 # Reaction 5035 rate-constant: {A: 2.34e+07, b: 1.41, Ea: 1.7829e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: O2C5H10OH32 <=> C5H9OH3Q2-5 # Reaction 5036 rate-constant: {A: 7.43e+06, b: 1.34, Ea: 2.0054e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH1Q2-1 + O2 <=> NC5KET12 + HO2 # Reaction 5037 rate-constant: {A: 1.683e+10, b: 0.761, Ea: -1635.86} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: A-HYDROXYPEROXYRADICAL+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING - equation: C5H9OH2Q1-2 + O2 <=> NC5KET21 + HO2 # Reaction 5038 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C5H9OH2Q3-2 + O2 <=> NC5KET23 + HO2 # Reaction 5039 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C5H9OH3Q2-3 + O2 <=> NC5KET32 + HO2 # Reaction 5040 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C5H9OH1Q2-1 <=> C5H9OH1-1 + HO2 # Reaction 5041 rate-constant: {A: 5.22e+14, b: -0.24, Ea: 1.6658e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C5H9OH1Q2-3 <=> C5H9OH1-2 + HO2 # Reaction 5042 rate-constant: {A: 1.97e+10, b: 0.74, Ea: 1.428e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q1-2 <=> C5H9OH2-1 + HO2 # Reaction 5043 rate-constant: {A: 5.46e+10, b: 0.92, Ea: 1.4881e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q3-2 <=> C5H9OH2-2 + HO2 # Reaction 5044 rate-constant: {A: 1.22e+13, b: 0.24, Ea: 1.5271e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q3-4 <=> C5H9OH2-3 + HO2 # Reaction 5045 rate-constant: {A: 1.97e+10, b: 0.74, Ea: 1.428e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH3Q2-1 <=> C5H9OH3-1 + HO2 # Reaction 5046 rate-constant: {A: 8.17e+09, b: 0.8, Ea: 1.4231e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH3Q2-3 <=> C5H9OH3-2 + HO2 # Reaction 5047 rate-constant: {A: 1.22e+13, b: 0.24, Ea: 1.5271e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH1Q2-4 => HOCH2CHO + C3H6 + OH # Reaction 5048 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.579779e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-3 => CH2O + C4H71-1OH + OH # Reaction 5049 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.567165e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-1 => C2H5CHO + C2H3OH + OH # Reaction 5050 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.359935e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-5 => CHOCOHCH3 + C2H4 + OH # Reaction 5051 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.538439e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-4 => CH3CHO + SC3H5OH + OH # Reaction 5052 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.381082e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-5 <=> QC3H5OHP + C2H4 # Reaction 5053 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.813709e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-5 <=> TQC3H5OHI + C2H4 # Reaction 5054 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.576466e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-1 <=> C5H9OH1O1-2 + OH # Reaction 5055 rate-constant: {A: 3.9e+12, b: 0.02, Ea: 9532.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C5H9OH1Q2-3 <=> C5H9OH1O2-3 + OH # Reaction 5056 rate-constant: {A: 2.76e+09, b: 1.01, Ea: 8031.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH1Q2-4 <=> C5H9OH1O2-4 + OH # Reaction 5057 rate-constant: {A: 2.44e+11, b: -0.08, Ea: 1.2763e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH1Q2-5 <=> C5H9OH1O2-5 + OH # Reaction 5058 rate-constant: {A: 5.02e+12, b: -0.77, Ea: 1.0632e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q1-2 <=> C5H9OH2O1-2 + OH # Reaction 5059 rate-constant: {A: 8.62e+10, b: 0.56, Ea: 9184.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q1-3 <=> C5H9OH2O1-3 + OH # Reaction 5060 rate-constant: {A: 6.83e+13, b: -0.59, Ea: 1.841e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q1-4 <=> C5H9OH2O1-4 + OH # Reaction 5061 rate-constant: {A: 1.9e+10, b: 0.05, Ea: 1.0767e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q1-5 <=> C5H9OH2O1-5 + OH # Reaction 5062 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.19162e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-1 <=> C5H9OH2O1-3 + OH # Reaction 5063 rate-constant: {A: 1.0e+16, b: -1.33, Ea: 1.9882e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q3-2 <=> C5H9OH2O2-3 + OH # Reaction 5064 rate-constant: {A: 7.44e+10, b: 0.58, Ea: 7568.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q3-4 <=> C5H9OH2O3-4 + OH # Reaction 5065 rate-constant: {A: 2.76e+09, b: 1.01, Ea: 8031.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q3-5 <=> C5H9OH2O3-5 + OH # Reaction 5066 rate-constant: {A: 1.67e+11, b: -0.09, Ea: 1.6142e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH3Q2-1 <=> C5H9OH3O1-2 + OH # Reaction 5067 rate-constant: {A: 2.26e+10, b: 0.56, Ea: 1.0498e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH3Q2-3 <=> C5H9OH3O2-3 + OH # Reaction 5068 rate-constant: {A: 7.44e+10, b: 0.58, Ea: 7568.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH3Q2-4 <=> C5H9OH3O2-4 + OH # Reaction 5069 rate-constant: {A: 2.18e+14, b: -0.76, Ea: 1.7066e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH3Q2-5 <=> C5H9OH3O2-5 + OH # Reaction 5070 rate-constant: {A: 7.31e+11, b: -0.31, Ea: 1.2455e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH1O1-2 + OH => H2O + C2H4 + CO2 + C2H5 # Reaction 5071 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYCETHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C5H9OH1O2-3 + OH => H2O + C2H5CHCO + CH2OH # Reaction 5072 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1O2-4 + OH => H2O + CH3CO + C3H5OH # Reaction 5073 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1O2-5 + OH => H2O + CH2CHO + C3H5OH # Reaction 5074 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-2 + OH => H2O + C2H5 + CH2COHCHO # Reaction 5075 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-3 + OH => H2O + C2H5CO + C2H3OH # Reaction 5076 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-4 + OH => H2O + CH3COCH2 + C2H3OH # Reaction 5077 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-5 + OH => H2O + CH2CH2CHO + C2H3OH # Reaction 5078 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O2-3 + OH => H2O + C2H5 + CH3COHCO # Reaction 5079 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O3-4 + OH => H2O + CH3CHCO + SC2H4OH # Reaction 5080 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O3-5 + OH => H2O + HCO + C4H71-3OH # Reaction 5081 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O1-2 + OH => H2O + CH2CO + C3H6OH1-1 # Reaction 5082 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O2-3 + OH => H2O + CH3 + CH3COCOHCH2 # Reaction 5083 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O2-4 + OH => H2O + CH3CO + SC3H5OH # Reaction 5084 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O2-5 + OH => H2O + CH2CHO + SC3H5OH # Reaction 5085 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1O1-2 + HO2 => H2O2 + C2H4 + CO2 + C2H5 # Reaction 5086 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1O2-3 + HO2 => H2O2 + C2H5CHCO + CH2OH # Reaction 5087 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1O2-4 + HO2 => H2O2 + CH3CO + C3H5OH # Reaction 5088 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1O2-5 + HO2 => H2O2 + CH2CHO + C3H5OH # Reaction 5089 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-2 + HO2 => H2O2 + C2H5 + CH2COHCHO # Reaction 5090 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-3 + HO2 => H2O2 + C2H5CO + C2H3OH # Reaction 5091 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-4 + HO2 => H2O2 + CH3COCH2 + C2H3OH # Reaction 5092 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O1-5 + HO2 => H2O2 + CH2CH2CHO + C2H3OH # Reaction 5093 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O2-3 + HO2 => H2O2 + C2H5 + CH3COHCO # Reaction 5094 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O3-4 + HO2 => H2O2 + CH3CHCO + SC2H4OH # Reaction 5095 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH2O3-5 + HO2 => H2O2 + HCO + C4H71-3OH # Reaction 5096 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O1-2 + HO2 => H2O2 + CH2CO + C3H6OH1-1 # Reaction 5097 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O2-3 + HO2 => H2O2 + CH3 + CH3COCOHCH2 # Reaction 5098 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O2-4 + HO2 => H2O2 + CH3CO + SC3H5OH # Reaction 5099 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH3O2-5 + HO2 => H2O2 + CH2CHO + SC3H5OH # Reaction 5100 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: CH3COCOHCH2 + OH => CH2CO + CH2CHO + H2O # Reaction 5101 rate-constant: {A: 6.25e+04, b: 2.483, Ea: 445.0} note: '\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING' - equation: CH3COCOHCH2 + HO2 => CH2CO + CH2CHO + H2O2 # Reaction 5102 rate-constant: {A: 8.5e+12, b: 0.0, Ea: 2.046e+04} note: '\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING' - equation: C5H9OH1Q2-3 + O2 <=> C5H9OH1Q2-3O2 # Reaction 5103 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: OHQOOH+O2 ___________________________________________________________________________________________________________ DONG 0605 \Author: SD !\Ref: WARNING !\Comment: WARNING - equation: C5H9OH1Q2-4 + O2 <=> C5H9OH1Q2-4O2 # Reaction 5104 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-5 + O2 <=> C5H9OH1Q2-5O2 # Reaction 5105 rate-constant: {A: 3.432e+16, b: -1.627, Ea: 198.7} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-3 + O2 <=> C5H9OH2Q1-3O2 # Reaction 5106 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-4 + O2 <=> C5H9OH2Q1-4O2 # Reaction 5107 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-5 + O2 <=> C5H9OH2Q1-5O2 # Reaction 5108 rate-constant: {A: 3.432e+16, b: -1.627, Ea: 198.7} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-1 + O2 <=> C5H9OH2Q3-1O2 # Reaction 5109 rate-constant: {A: 3.432e+16, b: -1.627, Ea: 198.7} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-4 + O2 <=> C5H9OH2Q3-4O2 # Reaction 5110 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-5 + O2 <=> C5H9OH2Q3-5O2 # Reaction 5111 rate-constant: {A: 3.432e+16, b: -1.627, Ea: 198.7} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-1 + O2 <=> C5H9OH3Q2-1O2 # Reaction 5112 rate-constant: {A: 3.432e+16, b: -1.627, Ea: 198.7} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-4 + O2 <=> C5H9OH3Q2-4O2 # Reaction 5113 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-5 + O2 <=> C5H9OH3Q4-1O2 # Reaction 5114 rate-constant: {A: 3.432e+16, b: -1.627, Ea: 198.7} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-3O2 <=> C5H83OH1Q2 + HO2 # Reaction 5115 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: |- DONG 0605!C5H9OH1Q2-3+O2<=>C5H9OH1Q2-3O2 +8.71500000E+013 -8.16000000E-001 -5.36500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH1Q2-4+O2<=>C5H9OH1Q2-4O2 +8.71500000E+013 -8.16000000E-001 -5.36500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH1Q2-5+O2<=>C5H9OH1Q2-5O2 +1.71600000E+016 -1.62700000E+000 +1.98700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH2Q1-3+O2<=>C5H9OH2Q1-3O2 +8.71500000E+013 -8.16000000E-001 -5.36500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH2Q1-4+O2<=>C5H9OH2Q1-4O2 +8.71500000E+013 -8.16000000E-001 -5.36500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH2Q1-5+O2<=>C5H9OH2Q1-5O2 +1.71600000E+016 -1.62700000E+000 +1.98700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH2Q3-1+O2<=>C5H9OH2Q3-1O2 +1.71600000E+016 -1.62700000E+000 +1.98700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH2Q3-4+O2<=>C5H9OH2Q3-4O2 +8.71500000E+013 -8.16000000E-001 -5.36500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH2Q3-5+O2<=>C5H9OH2Q3-5O2 +1.71600000E+016 -1.62700000E+000 +1.98700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH3Q2-1+O2<=>C5H9OH3Q2-1O2 +1.71600000E+016 -1.62700000E+000 +1.98700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH3Q2-4+O2<=>C5H9OH3Q2-4O2 +8.71500000E+013 -8.16000000E-001 -5.36500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DONG 0605!C5H9OH3Q2-5+O2<=>C5H9OH3Q4-1O2 +1.71600000E+016 -1.62700000E+000 +1.98700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H9OH1Q2-4O2 <=> C5H83OH1Q2 + HO2 # Reaction 5116 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-4O2 <=> C5H84OH1Q2 + HO2 # Reaction 5117 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-5O2 <=> C5H84OH1Q2 + HO2 # Reaction 5118 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-3O2 <=> C5H82OH2Q1 + HO2 # Reaction 5119 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C5H9OH2Q1-3O2 <=> C5H83OH2Q1 + HO2 # Reaction 5120 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-4O2 <=> C5H83OH2Q1 + HO2 # Reaction 5121 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-4O2 <=> C5H84OH2Q1 + HO2 # Reaction 5122 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H83OH1Q2 => C3H5-A + HOCH2CHO + OH # Reaction 5123 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H82OH2Q1 => C3H5-A + HOCH2CHO + OH # Reaction 5124 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H84OH1Q2 => C3H5-A + HOCH2CHO + OH # Reaction 5125 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H83OH2Q1 => C3H5-A + HOCH2CHO + OH # Reaction 5126 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H84OH2Q1 => C3H5-A + HOCH2CHO + OH # Reaction 5127 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C5H9OH1Q2-3O2 <=> C5H8OH1KET2-3 + OH # Reaction 5128 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-4O2 <=> C5H8OH1KET2-4 + OH # Reaction 5129 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH1Q2-5O2 <=> C5H8OH1KET2-5 + OH # Reaction 5130 rate-constant: {A: 376.8, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-3O2 <=> C5H8OH2KET1-3 + OH # Reaction 5131 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-4O2 <=> C5H8OH2KET1-4 + OH # Reaction 5132 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q1-5O2 <=> C5H8OH2KET1-5 + OH # Reaction 5133 rate-constant: {A: 1115.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-1O2 <=> C5H8OH2KET3-1 + OH # Reaction 5134 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-4O2 <=> C5H8OH2KET3-4 + OH # Reaction 5135 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH2Q3-5O2 <=> C5H8OH2KET3-5 + OH # Reaction 5136 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-1O2 <=> C5H8OH3KET2-1 + OH # Reaction 5137 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q2-4O2 <=> C5H8OH3KET2-4 + OH # Reaction 5138 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9OH3Q4-1O2 <=> C5H8OH3KET2-5 + OH # Reaction 5139 rate-constant: {A: 376.8, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH1KET2-3 => C2H5CHO + OH + HOCH2CO # Reaction 5140 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH1KET2-4 => CH3CHO + OH + HOCH2COCH2 # Reaction 5141 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCH2COCH2 <=> CH2CO + CH2OH # Reaction 5142 rate-constant: {A: 5.88e+16, b: -0.83, Ea: 4.244e+04} note: '\Author: SD !\Ref: Zador and Miller, Proceedings of the Combustion Institute 35 (2015) 181-188 !\Comment: CH3COCH2=CH2CO+CH3' - equation: C5H8OH1KET2-5 => CH2O + OH + C2H4 + HOCH2CO # Reaction 5143 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH2KET1-3 => HOCHCHO + C2H5CHO + OH # Reaction 5144 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH2KET1-4 => HCO + C2H3OH + CH3CHO + OH # Reaction 5145 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH2KET1-5 => HOCHCHO + C2H4 + CH2O + OH # Reaction 5146 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH2KET3-1 => CH2O + OH + OH + HCCO + C2H5 # Reaction 5147 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH2KET3-4 => SC2H4OH + CO + CH3CHO + OH # Reaction 5148 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH2KET3-5 => SC2H4OH + CH2CO + CH2O + OH # Reaction 5149 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH3KET2-1 => CH2O + OH + C2H5CHOHCO # Reaction 5150 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH3KET2-4 => CH3CHO + OH + CH3COCHOH # Reaction 5151 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8OH3KET2-5 => CH2O + OH + C2H3OH + CH3CO # Reaction 5152 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET12 <=> C6KET12O + OH # Reaction 5153 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC5H11OH ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C5 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C6 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC6H14 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !/ABS !\Comment: WARNING - equation: C6KET13 <=> C6KET13O + OH # Reaction 5154 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET14 <=> C6KET14O + OH # Reaction 5155 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET15 <=> C6KET15O + OH # Reaction 5156 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET21 <=> C6KET21O + OH # Reaction 5157 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET23 <=> C6KET23O + OH # Reaction 5158 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET24 <=> C6KET24O + OH # Reaction 5159 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET25 <=> C6KET25O + OH # Reaction 5160 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET26 <=> C6KET26O + OH # Reaction 5161 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET31 <=> C6KET31O + OH # Reaction 5162 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET32 <=> C6KET32O + OH # Reaction 5163 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET34 <=> C6KET34O + OH # Reaction 5164 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET35 <=> C6KET35O + OH # Reaction 5165 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET36 <=> C6KET36O + OH # Reaction 5166 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: !/ABS !\Comment: WARNING' - equation: C6KET12O <=> PC4H9CHO + HCO # Reaction 5167 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6KET13O <=> NC3H7CHO + CH2CHO # Reaction 5168 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET14O <=> C2H5CHO + CH2CH2CHO # Reaction 5169 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET15O <=> CH3CHO + C3H6CHO-3 # Reaction 5170 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET21O <=> CH2O + PC4H9CO # Reaction 5171 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET23O <=> NC3H7CHO + CH3CO # Reaction 5172 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET24O <=> C2H5CHO + CH3COCH2 # Reaction 5173 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET25O <=> CH3CHO + CH2CH2COCH3 # Reaction 5174 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET26O <=> CH2O + CH2CH2CH2COCH3 # Reaction 5175 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET31O <=> CH2O + NC3H7COCH2 # Reaction 5176 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET32O <=> CH3CHO + NC3H7CO # Reaction 5177 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET34O <=> C2H5CHO + C2H5CO # Reaction 5178 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET35O <=> CH3CHO + C2H5COCH2 # Reaction 5179 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6KET36O <=> CH2O + CH2CH2COC2H5 # Reaction 5180 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-3 <=> C6H11-2D1OOH + HO2 # Reaction 5181 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-2 <=> C6H11-1D3OOH + HO2 # Reaction 5182 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-2 <=> C6H11-2D1OOH + HO2 # Reaction 5183 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-4 <=> C6H11-3D1OOH + HO2 # Reaction 5184 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-2 <=> C6H11-1D4OOH + HO2 # Reaction 5185 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-3 <=> C6H11-3D1OOH + HO2 # Reaction 5186 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-5 <=> C6H11-2D6OOH + HO2 # Reaction 5187 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-2 <=> C6H11-1D5OOH + HO2 # Reaction 5188 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-4 <=> C6H11-2D6OOH + HO2 # Reaction 5189 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-6 <=> C6H11-1D6OOH + HO2 # Reaction 5190 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-1 <=> C6H11-1D3OOH + HO2 # Reaction 5191 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-4 <=> C6H11-3D2OOH + HO2 # Reaction 5192 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-1 <=> C6H11-1D4OOH + HO2 # Reaction 5193 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-3 <=> C6H11-2D4OOH + HO2 # Reaction 5194 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-3 <=> C6H11-3D2OOH + HO2 # Reaction 5195 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-5 <=> C6H11-2D5OOH + HO2 # Reaction 5196 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q25-1 <=> C6H11-1D5OOH + HO2 # Reaction 5197 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q25-3 <=> C6H11-2D5OOH + HO2 # Reaction 5198 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q34-2 <=> C6H11-2D4OOH + HO2 # Reaction 5199 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-1D4OOH => AC3H5CHO + C2H5 + OH # Reaction 5200 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11-1D4OOH => C3H5-A + C2H5CHO + OH # Reaction 5201 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11-1D5OOH => C4H71-4 + CH3CHO + OH # Reaction 5202 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11-1D6OOH => C5H91-5 + CH2O + OH # Reaction 5203 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11-2D6OOH => C5H92-5 + CH2O + OH # Reaction 5204 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-3D1OOH => C5H91-3 + CH2O + OH # Reaction 5205 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-3D2OOH => CH3CHO + C4H71-1 + OH # Reaction 5206 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-3 <=> C6H11O13-2OOH + OH # Reaction 5207 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.63309e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-3 <=> C6H11O23-1OOH + OH # Reaction 5208 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-4 <=> C6H11O14-2OOH + OH # Reaction 5209 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.05011e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-4 <=> C6H11O24-1OOH + OH # Reaction 5210 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.76121e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-5 <=> C6H11O15-2OOH + OH # Reaction 5211 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1137e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-5 <=> C6H11O25-1OOH + OH # Reaction 5212 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-6 <=> C6H11O15-6OOH + OH # Reaction 5213 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.19079e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-2 <=> C6H11O12-3OOH + OH # Reaction 5214 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-2 <=> C6H11O23-1OOH + OH # Reaction 5215 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-4 <=> C6H11O14-3OOH + OH # Reaction 5216 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.00678e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-4 <=> C6H11O34-1OOH + OH # Reaction 5217 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-5 <=> C6H11O15-3OOH + OH # Reaction 5218 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1137e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-5 <=> C6H11O24-6OOH + OH # Reaction 5219 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.76121e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-6 <=> C6H11O14-6OOH + OH # Reaction 5220 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.15728e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-2 <=> C6H11O12-4OOH + OH # Reaction 5221 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-2 <=> C6H11O24-1OOH + OH # Reaction 5222 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73233e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-3 <=> C6H11O13-4OOH + OH # Reaction 5223 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.63309e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-3 <=> C6H11O34-1OOH + OH # Reaction 5224 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-5 <=> C6H11O15-4OOH + OH # Reaction 5225 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.08254e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-5 <=> C6H11O23-6OOH + OH # Reaction 5226 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-6 <=> C6H11O13-6OOH + OH # Reaction 5227 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73342e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-2 <=> C6H11O12-5OOH + OH # Reaction 5228 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-2 <=> C6H11O25-1OOH + OH # Reaction 5229 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.10564e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-3 <=> C6H11O13-5OOH + OH # Reaction 5230 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.66197e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-3 <=> C6H11O24-6OOH + OH # Reaction 5231 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.76121e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-4 <=> C6H11O14-5OOH + OH # Reaction 5232 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.00678e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-4 <=> C6H11O23-6OOH + OH # Reaction 5233 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-6 <=> C6H11O12-6OOH + OH # Reaction 5234 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.23719e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-1 <=> C6H11O12-3OOH + OH # Reaction 5235 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.23719e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-1 <=> C6H11O13-2OOH + OH # Reaction 5236 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-4 <=> C6H11O24-3OOH + OH # Reaction 5237 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73233e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-4 <=> C6H11O34-2OOH + OH # Reaction 5238 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-5 <=> C6H11O25-3OOH + OH # Reaction 5239 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-5 <=> C6H11O24-5OOH + OH # Reaction 5240 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.76121e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-6 <=> C6H11O15-4OOH + OH # Reaction 5241 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.19079e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-6 <=> C6H11O14-5OOH + OH # Reaction 5242 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.15728e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-1 <=> C6H11O12-4OOH + OH # Reaction 5243 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.23719e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-1 <=> C6H11O14-2OOH + OH # Reaction 5244 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.16298e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-3 <=> C6H11O23-4OOH + OH # Reaction 5245 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-3 <=> C6H11O34-2OOH + OH # Reaction 5246 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-5 <=> C6H11O25-3OOH + OH # Reaction 5247 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.10564e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-5 <=> C6H11O23-5OOH + OH # Reaction 5248 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-6 <=> C6H11O15-3OOH + OH # Reaction 5249 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.19079e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-6 <=> C6H11O13-5OOH + OH # Reaction 5250 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73342e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q25-1 <=> C6H11O12-5OOH + OH # Reaction 5251 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.23719e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q25-1 <=> C6H11O15-2OOH + OH # Reaction 5252 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.19489e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q25-3 <=> C6H11O23-5OOH + OH # Reaction 5253 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q25-3 <=> C6H11O24-5OOH + OH # Reaction 5254 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73233e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q34-1 <=> C6H11O13-4OOH + OH # Reaction 5255 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73342e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q34-1 <=> C6H11O14-3OOH + OH # Reaction 5256 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.15728e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q34-2 <=> C6H11O23-4OOH + OH # Reaction 5257 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q34-2 <=> C6H11O24-3OOH + OH # Reaction 5258 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73233e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O12-3OOH => CH2CHO + NC3H7CHO + OH # Reaction 5259 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH-OOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H11O12-4OOH => C3H5O + C2H5CHO + OH # Reaction 5260 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O12-5OOH => C4H7O12-4 + CH3CHO + OH # Reaction 5261 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O12-6OOH => C5H9O12-5 + CH2O + OH # Reaction 5262 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O13-2OOH => CH2CHO + NC3H7CHO + OH # Reaction 5263 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O13-4OOH => CH2CH2CHO + C2H5CHO + OH # Reaction 5264 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O13-5OOH => C4H7O13-4 + CH3CHO + OH # Reaction 5265 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O13-6OOH => C5H9O13-5 + CH2O + OH # Reaction 5266 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O14-2OOH => CH2O + PC4H8CHO-2 + OH # Reaction 5267 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O14-3OOH => CH2CH2CHO + C2H5CHO + OH # Reaction 5268 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O14-5OOH => C3H6CHO-3 + CH3CHO + OH # Reaction 5269 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O14-6OOH => C5H9O14-5 + CH2O + OH # Reaction 5270 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O15-2OOH => CH2O + PC4H8CHO-3 + OH # Reaction 5271 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O15-3OOH => C3H6 + CH2CHO + CH2O + OH # Reaction 5272 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O15-4OOH => C3H6CHO-3 + CH3CHO + OH # Reaction 5273 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O15-6OOH => PC4H8CHO-4 + CH2O + OH # Reaction 5274 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O23-1OOH => CH2O + PC4H8CHO-1 + OH # Reaction 5275 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O23-4OOH => CH3CHCHO + C2H5CHO + OH # Reaction 5276 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O23-5OOH => C4H7O23-1 + CH3CHO + OH # Reaction 5277 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O23-6OOH => C5H9O23-5 + CH2O + OH # Reaction 5278 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O24-1OOH => CH2O + PC4H8CHO-2 + OH # Reaction 5279 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O24-3OOH => CH3CHCHO + C2H5CHO + OH # Reaction 5280 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O24-5OOH => C3H6CHO-2 + CH3CHO + OH # Reaction 5281 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O24-6OOH => C5H9O24-1 + CH2O + OH # Reaction 5282 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O25-1OOH => CH2O + PC4H8CHO-3 + OH # Reaction 5283 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O25-3OOH => CH3CHO + C3H6CHO-2 + OH # Reaction 5284 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O34-1OOH => CH2O + C5H9O23-1 + OH # Reaction 5285 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11O34-2OOH => CH3CHO + C3H6CHO-1 + OH # Reaction 5286 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-2 + OH => CH2CO + PC4H9 + H2O # Reaction 5287 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H12O1-2 + OH => C2H3CHO + NC3H7 + H2O # Reaction 5288 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-3 + OH => C2H4 + NC3H7CO + H2O # Reaction 5289 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-3 + OH => HCO + C5H10-1 + H2O # Reaction 5290 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-4 + OH => C2H4 + C2H5COCH2 + H2O # Reaction 5291 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-4 + OH => CH2CHO + C4H8-1 + H2O # Reaction 5292 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-5 + OH => C2H4 + CH2CH2COCH3 + H2O # Reaction 5293 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-5 + OH => CH2CH2CHO + C3H6 + H2O # Reaction 5294 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-3 + OH => C2H3COCH3 + C2H5 + H2O # Reaction 5295 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-3 + OH => CH3CHCO + NC3H7 + H2O # Reaction 5296 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-4 + OH => C4H8-1 + CH3CO + H2O # Reaction 5297 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-4 + OH => C2H5CO + C3H6 + H2O # Reaction 5298 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-5 + OH => C3H6 + CH3COCH2 + H2O # Reaction 5299 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O3-4 + OH => C2H5 + C2H5CHCO + H2O # Reaction 5300 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-2 + HO2 => CH2CO + PC4H9 + H2O2 # Reaction 5301 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-2 + HO2 => C2H3CHO + NC3H7 + H2O2 # Reaction 5302 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-3 + HO2 => C2H4 + NC3H7CO + H2O2 # Reaction 5303 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-3 + HO2 => HCO + C5H10-1 + H2O2 # Reaction 5304 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-4 + HO2 => C2H4 + C2H5COCH2 + H2O2 # Reaction 5305 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-4 + HO2 => CH2CHO + C4H8-1 + H2O2 # Reaction 5306 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-5 + HO2 => C2H4 + CH2CH2COCH3 + H2O2 # Reaction 5307 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O1-5 + HO2 => CH2CH2CHO + C3H6 + H2O2 # Reaction 5308 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-3 + HO2 => C2H3COCH3 + C2H5 + H2O2 # Reaction 5309 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-3 + HO2 => CH3CHCO + NC3H7 + H2O2 # Reaction 5310 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-4 + HO2 => C4H8-1 + CH3CO + H2O2 # Reaction 5311 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-4 + HO2 => C2H5CO + C3H6 + H2O2 # Reaction 5312 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O2-5 + HO2 => C3H6 + CH3COCH2 + H2O2 # Reaction 5313 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12O3-4 + HO2 => C2H5 + C2H5CHCO + H2O2 # Reaction 5314 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3COOH <=> CH4 + CO2 # Reaction 5315 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 7.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3COOH <=> H2O + CH2CO # Reaction 5316 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 6.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3COOH => CO + OH + CH3 # Reaction 5317 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 9.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3COOH => CH3 + CO2 + H # Reaction 5318 rate-constant: {A: 2.5e+14, b: 0.0, Ea: 8.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COOH => C2H6 + CO2 # Reaction 5319 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 7.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COOH => H2O + CH3CHCO # Reaction 5320 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 6.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COOH => CO + OH + C2H5 # Reaction 5321 rate-constant: {A: 7.5e+15, b: 0.0, Ea: 9.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COOH => CO2 + C2H5 + H # Reaction 5322 rate-constant: {A: 2.5e+14, b: 0.0, Ea: 8.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + CH3 <=> C6H13O-1 + CH3O # Reaction 5323 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + CH3 <=> C6H13O-2 + CH3O # Reaction 5324 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + CH3 <=> C6H13O-3 + CH3O # Reaction 5325 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + C2H5 <=> C6H13O-1 + C2H5O # Reaction 5326 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + C2H5 <=> C6H13O-2 + C2H5O # Reaction 5327 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + C2H5 <=> C6H13O-3 + C2H5O # Reaction 5328 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 + CH3 => CH3O + C6H12OOH1-2O # Reaction 5329 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 + CH3 => CH3O + C6H12OOH1-3O # Reaction 5330 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 + CH3 => CH3O + C6H12OOH1-4O # Reaction 5331 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 + CH3 => CH3O + C6H12OOH1-5O # Reaction 5332 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 + CH3 => CH3O + C6H12OOH2-1O # Reaction 5333 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 + CH3 => CH3O + C6H12OOH2-3O # Reaction 5334 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 + CH3 => CH3O + C6H12OOH2-4O # Reaction 5335 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 + CH3 => CH3O + C6H12OOH2-5O # Reaction 5336 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 + CH3 => CH3O + C6H12OOH2-6O # Reaction 5337 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 + CH3 => CH3O + C6H12OOH3-1O # Reaction 5338 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 + CH3 => CH3O + C6H12OOH3-2O # Reaction 5339 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 + CH3 => CH3O + C6H12OOH3-4O # Reaction 5340 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 + CH3 => CH3O + C6H12OOH3-5O # Reaction 5341 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 + CH3 => CH3O + C6H12OOH3-6O # Reaction 5342 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O => C3KET13 + NC3H7 # Reaction 5343 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O => NC4KET14 + C2H5 # Reaction 5344 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O => NC5KET15 + CH3 # Reaction 5345 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O => C3KET12 + NC3H7 # Reaction 5346 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O => NC4KET13 + C2H5 # Reaction 5347 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O => NC5KET14 + CH3 # Reaction 5348 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O => CH2O + C5H10OOH2-5 # Reaction 5349 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O => CH2O + C5H10OOH2-1 # Reaction 5350 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O => CH3 + NC5KET12 # Reaction 5351 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O => NC4KET12 + C2H5 # Reaction 5352 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O => CH3 + NC5KET13 # Reaction 5353 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O => CH2O + C5H10OOH3-1 # Reaction 5354 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O => C2H4O2H + NC3H7CHO # Reaction 5355 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O => C3H6OOH1-3 + C2H5CHO # Reaction 5356 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O => C4H8OOH1-4 + CH3CHO # Reaction 5357 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O => C3H6OOH2-1 + C2H5CHO # Reaction 5358 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O => C4H8OOH2-4 + CH3CHO # Reaction 5359 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O => C4H8OOH2-1 + CH3CHO # Reaction 5360 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-2O # Reaction 5361 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-3O # Reaction 5362 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-4O # Reaction 5363 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 + C6H13-1 => C6H13O-1 + C6H12OOH1-5O # Reaction 5364 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-1O # Reaction 5365 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-3O # Reaction 5366 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-4O # Reaction 5367 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-5O # Reaction 5368 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 + C6H13-1 => C6H13O-1 + C6H12OOH2-6O # Reaction 5369 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-1O # Reaction 5370 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-2O # Reaction 5371 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-4O # Reaction 5372 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-5O # Reaction 5373 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 + C6H13-1 => C6H13O-1 + C6H12OOH3-6O # Reaction 5374 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-2O # Reaction 5375 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-3O # Reaction 5376 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-4O # Reaction 5377 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 + C6H13-2 => C6H13O-2 + C6H12OOH1-5O # Reaction 5378 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-1O # Reaction 5379 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-3O # Reaction 5380 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-4O # Reaction 5381 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-5O # Reaction 5382 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 + C6H13-2 => C6H13O-2 + C6H12OOH2-6O # Reaction 5383 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-1O # Reaction 5384 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-2O # Reaction 5385 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-4O # Reaction 5386 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-5O # Reaction 5387 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 + C6H13-2 => C6H13O-2 + C6H12OOH3-6O # Reaction 5388 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-2O # Reaction 5389 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-3O # Reaction 5390 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-4O # Reaction 5391 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 + C6H13-3 => C6H13O-3 + C6H12OOH1-5O # Reaction 5392 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-1O # Reaction 5393 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-3O # Reaction 5394 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-4O # Reaction 5395 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-5O # Reaction 5396 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 + C6H13-3 => C6H13O-3 + C6H12OOH2-6O # Reaction 5397 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-1O # Reaction 5398 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-2O # Reaction 5399 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-4O # Reaction 5400 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-5O # Reaction 5401 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 + C6H13-3 => C6H13O-3 + C6H12OOH3-6O # Reaction 5402 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + OH <=> CH2O + C4H71-3 # Reaction 5403 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + OH <=> C2H3CHO + C2H5 # Reaction 5404 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H8D14 + OH <=> CH3CHO + C3H5-S # Reaction 5405 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 <=> CH3 + C5H11-1 # Reaction 5406 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.92e+94, b: -23.05, Ea: 1.24349e+05} - {P: 0.1 atm, A: 7.1e+83, b: -19.75, Ea: 1.21206e+05} - {P: 1.0 atm, A: 3.98e+68, b: -15.14, Ea: 1.14401e+05} - {P: 2.0 atm, A: 2.52e+63, b: -13.59, Ea: 1.11809e+05} - {P: 5.0 atm, A: 2.51e+56, b: -11.52, Ea: 1.08177e+05} - {P: 10.0 atm, A: 1.45e+51, b: -9.98, Ea: 1.05372e+05} - {P: 20.0 atm, A: 1.3e+46, b: -8.5, Ea: 1.02608e+05} - {P: 50.0 atm, A: 8.78e+39, b: -6.7, Ea: 9.9154e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: UNDEFINED ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC6H14 <=> C2H5 + PC4H9 # Reaction 5407 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.84e+96, b: -23.49, Ea: 1.23675e+05} - {P: 0.1 atm, A: 3.95e+85, b: -20.04, Ea: 1.20116e+05} - {P: 1.0 atm, A: 1.16e+70, b: -15.35, Ea: 1.13057e+05} - {P: 2.0 atm, A: 6.94e+64, b: -13.8, Ea: 1.10428e+05} - {P: 5.0 atm, A: 7.03e+57, b: -11.74, Ea: 1.06773e+05} - {P: 10.0 atm, A: 4.38e+52, b: -10.21, Ea: 1.03971e+05} - {P: 20.0 atm, A: 4.45e+47, b: -8.74, Ea: 1.01224e+05} - {P: 50.0 atm, A: 3.73e+41, b: -6.97, Ea: 9.7811e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 <=> NC3H7 + NC3H7 # Reaction 5408 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.73e+97, b: -23.89, Ea: 1.24152e+05} - {P: 0.1 atm, A: 1.93e+87, b: -20.53, Ea: 1.20839e+05} - {P: 1.0 atm, A: 8.22e+71, b: -15.89, Ea: 1.13924e+05} - {P: 2.0 atm, A: 5.07e+66, b: -14.34, Ea: 1.11315e+05} - {P: 5.0 atm, A: 5.06e+59, b: -12.27, Ea: 1.07672e+05} - {P: 10.0 atm, A: 3.0e+54, b: -10.74, Ea: 1.04866e+05} - {P: 20.0 atm, A: 2.82e+49, b: -9.26, Ea: 1.02108e+05} - {P: 50.0 atm, A: 2.07e+43, b: -7.47, Ea: 9.8669e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 <=> C6H13-1 + H # Reaction 5409 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.14e+82, b: -20.07, Ea: 1.28443e+05} - {P: 0.1 atm, A: 4.84e+78, b: -18.72, Ea: 1.30156e+05} - {P: 1.0 atm, A: 1.57e+68, b: -15.39, Ea: 1.27126e+05} - {P: 2.0 atm, A: 5.74e+63, b: -14.04, Ea: 1.25268e+05} - {P: 5.0 atm, A: 1.75e+57, b: -12.08, Ea: 1.22267e+05} - {P: 10.0 atm, A: 9.88e+51, b: -10.51, Ea: 1.19684e+05} - {P: 20.0 atm, A: 4.44e+46, b: -8.93, Ea: 1.16936e+05} - {P: 50.0 atm, A: 5.14e+39, b: -6.89, Ea: 1.13232e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 <=> C6H13-2 + H # Reaction 5410 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.12e+85, b: -21.09, Ea: 1.27902e+05} - {P: 0.1 atm, A: 2.57e+80, b: -19.16, Ea: 1.28267e+05} - {P: 1.0 atm, A: 2.05e+68, b: -15.39, Ea: 1.24032e+05} - {P: 2.0 atm, A: 3.71e+63, b: -13.95, Ea: 1.21912e+05} - {P: 5.0 atm, A: 6.39e+56, b: -11.93, Ea: 1.18663e+05} - {P: 10.0 atm, A: 3.07e+51, b: -10.35, Ea: 1.1597e+05} - {P: 20.0 atm, A: 1.46e+46, b: -8.78, Ea: 1.13177e+05} - {P: 50.0 atm, A: 2.41e+39, b: -6.79, Ea: 1.09502e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 <=> C6H13-3 + H # Reaction 5411 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.12e+85, b: -21.09, Ea: 1.27902e+05} - {P: 0.1 atm, A: 2.57e+80, b: -19.16, Ea: 1.28267e+05} - {P: 1.0 atm, A: 2.05e+68, b: -15.39, Ea: 1.24032e+05} - {P: 2.0 atm, A: 3.71e+63, b: -13.95, Ea: 1.21912e+05} - {P: 5.0 atm, A: 6.39e+56, b: -11.93, Ea: 1.18663e+05} - {P: 10.0 atm, A: 3.07e+51, b: -10.35, Ea: 1.1597e+05} - {P: 20.0 atm, A: 1.46e+46, b: -8.78, Ea: 1.13177e+05} - {P: 50.0 atm, A: 2.41e+39, b: -6.79, Ea: 1.09502e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + H <=> C6H13-1 + H2 # Reaction 5412 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + H <=> C6H13-2 + H2 # Reaction 5413 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + H <=> C6H13-3 + H2 # Reaction 5414 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O <=> C6H13-1 + OH # Reaction 5415 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O <=> C6H13-2 + OH # Reaction 5416 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O <=> C6H13-3 + OH # Reaction 5417 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + OH <=> C6H13-1 + H2O # Reaction 5418 rate-constant: {A: 2.73e+07, b: 1.813, Ea: 868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + OH <=> C6H13-2 + H2O # Reaction 5419 rate-constant: {A: 1.41e+10, b: 0.935, Ea: 505.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + OH <=> C6H13-3 + H2O # Reaction 5420 rate-constant: {A: 1.14e+07, b: 1.811, Ea: -1016.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O2 <=> C6H13-1 + HO2 # Reaction 5421 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O2 <=> C6H13-2 + HO2 # Reaction 5422 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O2 <=> C6H13-3 + HO2 # Reaction 5423 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + HO2 <=> C6H13-1 + H2O2 # Reaction 5424 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC6H14 + HO2 <=> C6H13-2 + H2O2 # Reaction 5425 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + HO2 <=> C6H13-3 + H2O2 # Reaction 5426 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3 <=> C6H13-1 + CH4 # Reaction 5427 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3 <=> C6H13-2 + CH4 # Reaction 5428 rate-constant: {A: 3.02, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3 <=> C6H13-3 + CH4 # Reaction 5429 rate-constant: {A: 3.02, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3O <=> C6H13-1 + CH3OH # Reaction 5430 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3O <=> C6H13-2 + CH3OH # Reaction 5431 rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3O <=> C6H13-3 + CH3OH # Reaction 5432 rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O2CHO <=> C6H13-1 + HO2CHO # Reaction 5433 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O2CHO <=> C6H13-2 + HO2CHO # Reaction 5434 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + O2CHO <=> C6H13-3 + HO2CHO # Reaction 5435 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3O2 <=> C6H13-1 + CH3O2H # Reaction 5436 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC6H14 + CH3O2 <=> C6H13-2 + CH3O2H # Reaction 5437 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3O2 <=> C6H13-3 + CH3O2H # Reaction 5438 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H5O2 <=> C6H13-1 + C2H5O2H # Reaction 5439 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC6H14 + C2H5O2 <=> C6H13-2 + C2H5O2H # Reaction 5440 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H5O2 <=> C6H13-3 + C2H5O2H # Reaction 5441 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3CO3 <=> CH3CO3H + C6H13-1 # Reaction 5442 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3CO3 <=> CH3CO3H + C6H13-2 # Reaction 5443 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + CH3CO3 <=> CH3CO3H + C6H13-3 # Reaction 5444 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H3 <=> C6H13-1 + C2H4 # Reaction 5445 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H3 <=> C6H13-2 + C2H4 # Reaction 5446 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H3 <=> C6H13-3 + C2H4 # Reaction 5447 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H5 <=> C6H13-1 + C2H6 # Reaction 5448 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H5 <=> C6H13-2 + C2H6 # Reaction 5449 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + C2H5 <=> C6H13-3 + C2H6 # Reaction 5450 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 <=> C2H4 + PC4H9 # Reaction 5451 rate-constant: {A: 8.26e+12, b: 0.2, Ea: 2.88911e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 <=> C3H6 + NC3H7 # Reaction 5452 rate-constant: {A: 1.87e+12, b: 0.41, Ea: 2.82086e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 <=> C2H5 + C4H8-1 # Reaction 5453 rate-constant: {A: 9.43e+11, b: 0.47, Ea: 2.82383e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 <=> CH3 + C5H10-1 # Reaction 5454 rate-constant: {A: 3.11e+10, b: 1.09, Ea: 2.97695e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + O2 <=> C6H12-1 + HO2 # Reaction 5455 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + O2 <=> C6H12-1 + HO2 # Reaction 5456 rate-constant: {A: 26.45, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + O2 <=> C6H12-2 + HO2 # Reaction 5457 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + O2 <=> C6H12-2 + HO2 # Reaction 5458 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + O2 <=> C6H12-3 + HO2 # Reaction 5459 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 <=> C6H13-3 # Reaction 5460 rate-constant: {A: 2.75e+10, b: 0.7, Ea: 4.1872e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 <=> C6H13-2 # Reaction 5461 rate-constant: {A: 182.0, b: 2.55, Ea: 1.0961e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 <=> C6H13-3 # Reaction 5462 rate-constant: {A: 6.92, b: 3.2, Ea: 1.6559e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + O2 <=> C6H13O2-1 # Reaction 5463 rate-constant: {A: 6.86e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + O2 <=> C6H13O2-2 # Reaction 5464 rate-constant: {A: 3.49e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + O2 <=> C6H13O2-3 # Reaction 5465 rate-constant: {A: 3.49e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + HO2 <=> C6H13O-1 + OH # Reaction 5466 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + HO2 <=> C6H13O-2 + OH # Reaction 5467 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + HO2 <=> C6H13O-3 + OH # Reaction 5468 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + CH3O2 <=> C6H13O-1 + CH3O # Reaction 5469 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + CH3O2 <=> C6H13O-2 + CH3O # Reaction 5470 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + CH3O2 <=> C6H13O-3 + CH3O # Reaction 5471 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + C6H13O2-1 <=> C6H13O-1 + C6H13O-1 # Reaction 5472 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + C6H13O2-2 <=> C6H13O-1 + C6H13O-2 # Reaction 5473 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + C6H13O2-3 <=> C6H13O-1 + C6H13O-3 # Reaction 5474 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + C6H13O2-1 <=> C6H13O-2 + C6H13O-1 # Reaction 5475 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + C6H13O2-2 <=> C6H13O-2 + C6H13O-2 # Reaction 5476 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + C6H13O2-3 <=> C6H13O-2 + C6H13O-3 # Reaction 5477 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + C6H13O2-1 <=> C6H13O-3 + C6H13O-1 # Reaction 5478 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + C6H13O2-2 <=> C6H13O-3 + C6H13O-2 # Reaction 5479 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + C6H13O2-3 <=> C6H13O-3 + C6H13O-3 # Reaction 5480 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 <=> C6H12OOH1-2 # Reaction 5481 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 <=> C6H12OOH1-3 # Reaction 5482 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 <=> C6H12OOH1-4 # Reaction 5483 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 <=> C6H12OOH1-5 # Reaction 5484 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12OOH2-1 # Reaction 5485 rate-constant: {A: 1.4568e+09, b: 1.1, Ea: 3.35e+04} note: '! C6H13O2-2=C6H12OOH2-1 +7.29000000E+011 +1.10000000E+000 +3.35000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12OOH2-3 # Reaction 5486 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12OOH2-4 # Reaction 5487 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12OOH2-5 # Reaction 5488 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12OOH2-6 # Reaction 5489 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12OOH3-1 # Reaction 5490 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12OOH3-2 # Reaction 5491 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12OOH3-4 # Reaction 5492 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12OOH3-5 # Reaction 5493 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12OOH3-6 # Reaction 5494 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 <=> C6H12-1 + HO2 # Reaction 5495 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12-1 + HO2 # Reaction 5496 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 <=> C6H12-2 + HO2 # Reaction 5497 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12-2 + HO2 # Reaction 5498 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 <=> C6H12-3 + HO2 # Reaction 5499 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-1 + O2 <=> C6H13O2-1 + HO2 # Reaction 5500 rate-constant: {A: 3.75e+13, b: -0.8, Ea: 3.36205e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-2 + O2 <=> C6H13O2-2 + HO2 # Reaction 5501 rate-constant: {A: 4.38e+13, b: -0.8, Ea: 3.364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-3 + O2 <=> C6H13O2-3 + HO2 # Reaction 5502 rate-constant: {A: 4.38e+13, b: -0.8, Ea: 3.364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-1 + HO2 <=> C6H13O2-1 + H2O2 # Reaction 5503 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-2 + HO2 <=> C6H13O2-2 + H2O2 # Reaction 5504 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-3 + HO2 <=> C6H13O2-3 + H2O2 # Reaction 5505 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + NC6H14 <=> C6H13OOH-1 + C6H13-1 # Reaction 5506 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + NC6H14 <=> C6H13OOH-1 + C6H13-2 # Reaction 5507 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + NC6H14 <=> C6H13OOH-1 + C6H13-3 # Reaction 5508 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + NC6H14 <=> C6H13OOH-2 + C6H13-1 # Reaction 5509 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + NC6H14 <=> C6H13OOH-2 + C6H13-2 # Reaction 5510 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + NC6H14 <=> C6H13OOH-2 + C6H13-3 # Reaction 5511 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + NC6H14 <=> C6H13OOH-3 + C6H13-1 # Reaction 5512 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + NC6H14 <=> C6H13OOH-3 + C6H13-2 # Reaction 5513 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + NC6H14 <=> C6H13OOH-3 + C6H13-3 # Reaction 5514 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + CH3O2 => C6H13O-1 + CH3O + O2 # Reaction 5515 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + CH3O2 => C6H13O-2 + CH3O + O2 # Reaction 5516 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + CH3O2 => C6H13O-3 + CH3O + O2 # Reaction 5517 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + C6H13O2-1 => C6H13O-1 + C6H13O-1 + O2 # Reaction 5518 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + C6H13O2-2 => C6H13O-1 + C6H13O-2 + O2 # Reaction 5519 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + C6H13O2-3 => C6H13O-1 + C6H13O-3 + O2 # Reaction 5520 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + C6H13O2-2 => C6H13O-2 + C6H13O-2 + O2 # Reaction 5521 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + C6H13O2-3 => C6H13O-2 + C6H13O-3 + O2 # Reaction 5522 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + C6H13O2-3 => C6H13O-3 + C6H13O-3 + O2 # Reaction 5523 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-1 <=> C6H13O-1 + OH # Reaction 5524 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-2 <=> C6H13O-2 + OH # Reaction 5525 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13OOH-3 <=> C6H13O-3 + OH # Reaction 5526 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O-1 <=> CH2O + C5H11-1 # Reaction 5527 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O-2 <=> CH3CHO + PC4H9 # Reaction 5528 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O-3 <=> C2H5CHO + NC3H7 # Reaction 5529 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2 <=> C6H12O1-2 + OH # Reaction 5530 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3 <=> C6H12O1-3 + OH # Reaction 5531 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.66197e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4 <=> C6H12O1-4 + OH # Reaction 5532 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.05011e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5 <=> C6H12O1-5 + OH # Reaction 5533 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1137e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1 <=> C6H12O1-2 + OH # Reaction 5534 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.23719e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3 <=> C6H12O2-3 + OH # Reaction 5535 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4 <=> C6H12O2-4 + OH # Reaction 5536 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.76121e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5 <=> C6H12O2-5 + OH # Reaction 5537 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6 <=> C6H12O1-5 + OH # Reaction 5538 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.19079e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1 <=> C6H12O1-3 + OH # Reaction 5539 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73342e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2 <=> C6H12O2-3 + OH # Reaction 5540 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4 <=> C6H12O3-4 + OH # Reaction 5541 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.77500000E+012 +0.00000000E+000 +1.27019000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5 <=> C6H12O2-4 + OH # Reaction 5542 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.76121e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6 <=> C6H12O1-4 + OH # Reaction 5543 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.15728e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H12OOH1-2 # Reaction 5544 rate-constant: {A: 2.82e+04, b: 2.49, Ea: 1.4734e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H12OOH2-1 # Reaction 5545 rate-constant: {A: 136.0, b: 3.0, Ea: 1.2484e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H12OOH2-3 # Reaction 5546 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H12OOH3-2 # Reaction 5547 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C6H12-3 + HO2 <=> C6H12OOH3-4 # Reaction 5548 rate-constant: {A: 9560.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H12O1-2 + OH # Reaction 5549 rate-constant: {A: 2.73e+21, b: -2.514, Ea: 2.7857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H12O2-3 + OH # Reaction 5550 rate-constant: {A: 8.37e+20, b: -2.283, Ea: 2.2838e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + HO2 <=> C6H12O3-4 + OH # Reaction 5551 rate-constant: {A: 8.37e+20, b: -2.283, Ea: 2.2838e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3 => CH2O + C5H10-1 + OH # Reaction 5552 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.73519e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4 => CH3CHO + C4H8-1 + OH # Reaction 5553 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.49095e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1 => NC3H7CHO + C2H4 + OH # Reaction 5554 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46155e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5 => C2H5CHO + C3H6 + OH # Reaction 5555 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.55519e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4 <=> C2H4O2H + C4H8-1 # Reaction 5556 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.809e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5 <=> C3H6OOH2-1 + C3H6 # Reaction 5557 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.96122e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6 <=> C4H8OOH2-1 + C2H4 # Reaction 5558 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.81364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2 + O2 <=> C6H12OOH1-2O2 # Reaction 5559 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3 + O2 <=> C6H12OOH1-3O2 # Reaction 5560 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4 + O2 <=> C6H12OOH1-4O2 # Reaction 5561 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5 + O2 <=> C6H12OOH1-5O2 # Reaction 5562 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1 + O2 <=> C6H12OOH2-1O2 # Reaction 5563 rate-constant: {A: 3.087e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3 + O2 <=> C6H12OOH2-3O2 # Reaction 5564 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4 + O2 <=> C6H12OOH2-4O2 # Reaction 5565 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5 + O2 <=> C6H12OOH2-5O2 # Reaction 5566 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6 + O2 <=> C6H12OOH2-6O2 # Reaction 5567 rate-constant: {A: 3.087e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1 + O2 <=> C6H12OOH3-1O2 # Reaction 5568 rate-constant: {A: 3.087e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2 + O2 <=> C6H12OOH3-2O2 # Reaction 5569 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4 + O2 <=> C6H12OOH3-4O2 # Reaction 5570 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5 + O2 <=> C6H12OOH3-5O2 # Reaction 5571 rate-constant: {A: 1.56e+14, b: -0.816, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6 + O2 <=> C6H12OOH3-6O2 # Reaction 5572 rate-constant: {A: 3.087e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 <=> C6H11-2D1OOH + HO2 # Reaction 5573 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6H11-2D1OOH + HO2 # Reaction 5574 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6H11-3D1OOH + HO2 # Reaction 5575 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6H11-3D1OOH + HO2 # Reaction 5576 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6H11-2D6OOH + HO2 # Reaction 5577 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6H11-2D6OOH + HO2 # Reaction 5578 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6H11-1D6OOH + HO2 # Reaction 5579 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 <=> C6H11-3D2OOH + HO2 # Reaction 5580 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6H11-3D2OOH + HO2 # Reaction 5581 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6H11-2D5OOH + HO2 # Reaction 5582 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 <=> C6H11-2D5OOH + HO2 # Reaction 5583 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 <=> C6H11-1D5OOH + HO2 # Reaction 5584 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 <=> C6H11-1D5OOH + HO2 # Reaction 5585 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 <=> C6H11-1D3OOH + HO2 # Reaction 5586 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 <=> C6H11-1D3OOH + HO2 # Reaction 5587 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 <=> C6H11-2D4OOH + HO2 # Reaction 5588 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6H11-2D4OOH + HO2 # Reaction 5589 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.8762e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6H11-1D4OOH + HO2 # Reaction 5590 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 <=> C6H11-1D4OOH + HO2 # Reaction 5591 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 <=> C6H11Q12-3 # Reaction 5592 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 <=> C6H11Q12-4 # Reaction 5593 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 <=> C6H11Q12-5 # Reaction 5594 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 <=> C6H11Q12-6 # Reaction 5595 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6H11Q13-2 # Reaction 5596 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6H11Q13-4 # Reaction 5597 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6H11Q13-5 # Reaction 5598 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6H11Q13-6 # Reaction 5599 rate-constant: {A: 6.17e+05, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6H11Q14-2 # Reaction 5600 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6H11Q14-3 # Reaction 5601 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6H11Q14-5 # Reaction 5602 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6H11Q14-6 # Reaction 5603 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6H11Q15-2 # Reaction 5604 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6H11Q15-3 # Reaction 5605 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6H11Q15-4 # Reaction 5606 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6H11Q15-6 # Reaction 5607 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: |- C6H12OOH1-5O2=C6H11Q15-6 +2.11000000E+011 +2.00000000E-001 +3.42000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H12OOH2-1O2 <=> C6H11Q12-3 # Reaction 5608 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 <=> C6H11Q12-4 # Reaction 5609 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 <=> C6H11Q12-5 # Reaction 5610 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 <=> C6H11Q23-1 # Reaction 5611 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 <=> C6H11Q23-4 # Reaction 5612 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 <=> C6H11Q23-5 # Reaction 5613 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 <=> C6H11Q23-6 # Reaction 5614 rate-constant: {A: 6.17e+05, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6H11Q24-1 # Reaction 5615 rate-constant: {A: 6.17e+05, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6H11Q24-3 # Reaction 5616 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6H11Q24-5 # Reaction 5617 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6H11Q24-6 # Reaction 5618 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 <=> C6H11Q25-1 # Reaction 5619 duplicate: true rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 <=> C6H11Q25-1 # Reaction 5620 duplicate: true rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: |- C6H12OOH2-5O2=C6H11Q25-1 +2.11000000E+011 +2.00000000E-001 +3.42000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H12OOH2-5O2 <=> C6H11Q25-3 # Reaction 5621 duplicate: true rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 <=> C6H11Q25-3 # Reaction 5622 duplicate: true rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 <=> C6H11Q15-4 # Reaction 5623 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 <=> C6H11Q15-3 # Reaction 5624 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 <=> C6H11Q15-2 # Reaction 5625 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 <=> C6H11Q13-2 # Reaction 5626 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 <=> C6H11Q13-4 # Reaction 5627 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 <=> C6H11Q13-5 # Reaction 5628 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 <=> C6H11Q23-1 # Reaction 5629 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: |- C6H12OOH3-2O2=C6H11Q23-1 +2.11000000E+011 +2.00000000E-001 +3.42000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H12OOH3-2O2 <=> C6H11Q23-4 # Reaction 5630 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 <=> C6H11Q23-5 # Reaction 5631 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 <=> C6H11Q23-6 # Reaction 5632 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 <=> C6H11Q34-1 # Reaction 5633 duplicate: true rate-constant: {A: 6.17e+05, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 <=> C6H11Q34-1 # Reaction 5634 duplicate: true rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 <=> C6H11Q34-2 # Reaction 5635 duplicate: true rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 <=> C6H11Q34-2 # Reaction 5636 duplicate: true rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6H11Q24-6 # Reaction 5637 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6H11Q24-5 # Reaction 5638 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6H11Q24-3 # Reaction 5639 rate-constant: {A: 1.72e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6H11Q24-1 # Reaction 5640 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: |- C6H12OOH3-5O2=C6H11Q24-1 +2.11000000E+011 +2.00000000E-001 +3.42000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H12OOH3-6O2 <=> C6H11Q14-5 # Reaction 5641 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 <=> C6H11Q14-3 # Reaction 5642 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 <=> C6H11Q14-2 # Reaction 5643 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-2O2 <=> C6KET12 + OH # Reaction 5644 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-3O2 <=> C6KET13 + OH # Reaction 5645 rate-constant: {A: 1.1e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-4O2 <=> C6KET14 + OH # Reaction 5646 rate-constant: {A: 1260.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH1-5O2 <=> C6KET15 + OH # Reaction 5647 rate-constant: {A: 1110.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-1O2 <=> C6KET21 + OH # Reaction 5648 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-3O2 <=> C6KET23 + OH # Reaction 5649 rate-constant: {A: 1.75e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-4O2 <=> C6KET24 + OH # Reaction 5650 rate-constant: {A: 175.0, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-5O2 <=> C6KET25 + OH # Reaction 5651 rate-constant: {A: 254.0, b: 2.6, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH2-6O2 <=> C6KET26 + OH # Reaction 5652 rate-constant: {A: 2000.0, b: 1.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-1O2 <=> C6KET31 + OH # Reaction 5653 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-2O2 <=> C6KET32 + OH # Reaction 5654 rate-constant: {A: 1.75e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-4O2 <=> C6KET34 + OH # Reaction 5655 rate-constant: {A: 1.75e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-5O2 <=> C6KET35 + OH # Reaction 5656 rate-constant: {A: 175.0, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OOH3-6O2 <=> C6KET36 + OH # Reaction 5657 rate-constant: {A: 377.0, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-4 => C4H8-1 + HO2CH2CHO + OH # Reaction 5658 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.6826e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-5 => C3KET13 + C3H6 + OH # Reaction 5659 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.49636e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q14-6 => NC4KET14 + C2H4 + OH # Reaction 5660 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46156e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-3 => C4H71-4OOH + CH3CHO + OH # Reaction 5661 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.49095e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q15-3 => C5H91-4OOH + CH2O + OH # Reaction 5662 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.73307e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-5 => C3KET12 + C3H6 + OH # Reaction 5663 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.47199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q24-6 => NC4KET13 + C2H4 + OH # Reaction 5664 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46156e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q34-1 => NC4KET12 + C2H4 + OH # Reaction 5665 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.63701e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q12-5 <=> C3H51-2,3OOH + C3H6 # Reaction 5666 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.72311e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q13-6 <=> C4H71-2,4OOH + C2H4 # Reaction 5667 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.81365e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11Q23-6 <=> C4H71-2,3OOH + C2H4 # Reaction 5668 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.81364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OH-1J2 + O2 <=> C6H12OH-1O2-2 # Reaction 5669 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC6H14 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H12-1C6H12-2\C6H12-3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: JB !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: C6H12OH-2J1 + O2 <=> C6H12OH-2O2-1 # Reaction 5670 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C6H12OH-2J3 + O2 <=> C6H12OH-2O2-3 # Reaction 5671 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C6H12OH-3J2 + O2 <=> C6H12OH-3O2-2 # Reaction 5672 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C6H12OH-3J4 + O2 <=> C6H12OH-3O2-4 # Reaction 5673 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C6H12OH-1O2-2 <=> C6H11OH1-1 + HO2 # Reaction 5674 rate-constant: {A: 2.07e+13, b: 0.0, Ea: 3.2999e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: HO2ELIMINATIONFROMRO2 ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C6H12OH-1O2-2 <=> C6H11OH1-2 + HO2 # Reaction 5675 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-1 <=> C6H11OH2-1 + HO2 # Reaction 5676 rate-constant: {A: 3.65e+13, b: -0.15, Ea: 3.479e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2-2 + HO2 # Reaction 5677 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2-3 + HO2 # Reaction 5678 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H11OH3-2 + HO2 # Reaction 5679 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H11OH3-1 + HO2 # Reaction 5680 rate-constant: {A: 3.86e+07, b: 1.48, Ea: 2.9631e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-4 <=> C6H11OH3-3 + HO2 # Reaction 5681 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-4 <=> C6H11OH4-2 + HO2 # Reaction 5682 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH1-1 + OH => C6D2Y1 + H + H2O # Reaction 5683 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C6H11OH1-2 + OH => C6D2Y1 + H + H2O # Reaction 5684 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C6H11OH1-2 + OH => C6H10D13 + OH + H2O # Reaction 5685 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C6H11OH2-1 + OH => C2H5 + H2O + C4H5-I + OH # Reaction 5686 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OH-1O2-2 <=> C6H12OOH2-1O # Reaction 5687 rate-constant: {A: 2.61e+10, b: 0.29, Ea: 2.0378e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: WADDINGTONMECHANISM(RO2ISOMERIZATIONSANDBETA-SCISSION) ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C6H12OOH2-1O => PC4H9CHO + CH2O + OH # Reaction 5688 rate-constant: {A: 1.99e+19, b: -1.5, Ea: 1.082e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-1 <=> C6H12OOH1-2O # Reaction 5689 rate-constant: {A: 1.18e+10, b: 0.39, Ea: 2.0322e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OOH1-2O => PC4H9CHO + CH2O + OH # Reaction 5690 rate-constant: {A: 8.69e+21, b: -2.37, Ea: 1.2629e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OOH1-2O <=> HO2CH2CHO + PC4H9 # Reaction 5691 rate-constant: {A: 5.51e+22, b: -2.76, Ea: 1.398e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H12OOH3-2O # Reaction 5692 rate-constant: {A: 1.8e+11, b: 0.1, Ea: 2.033e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OOH3-2O => CH3CHO + NC3H7CHO + OH # Reaction 5693 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H12OOH2-3O # Reaction 5694 rate-constant: {A: 1.8e+11, b: 0.1, Ea: 2.033e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OOH2-3O => NC3H7CHO + CH3CHO + OH # Reaction 5695 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-4 <=> C6H12OOH3-4O # Reaction 5696 rate-constant: {A: 1.8e+11, b: 0.1, Ea: 2.033e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OOH3-4O => C2H5CHO + C2H5CHO + OH # Reaction 5697 rate-constant: {A: 4.72e+20, b: -2.06, Ea: 9465.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12-1 <=> C3H6 + C3H6 # Reaction 5698 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 5.8e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CETH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H12-1 <=> NC3H7 + C3H5-A # Reaction 5699 rate-constant: {A: 8.0e+15, b: 0.0, Ea: 7.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 <=> C2H5 + C4H71-3 # Reaction 5700 rate-constant: {A: 8.0e+15, b: 0.0, Ea: 7.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 + H <=> C6H12-1 # Reaction 5701 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-5 + CH3 <=> C6H12-1 # Reaction 5702 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9 + C2H3 <=> C6H12-1 # Reaction 5703 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-4 + C2H5 <=> C6H12-1 # Reaction 5704 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 + H <=> C6H12-2 # Reaction 5705 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + H <=> C6H12-2 # Reaction 5706 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5 + CH3 <=> C6H12-2 # Reaction 5707 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7 + C3H5-T <=> C6H12-2 # Reaction 5708 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + H <=> C6H12-3 # Reaction 5709 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1 + C2H5 <=> C6H12-3 # Reaction 5710 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + OH => CH3 + PC4H9CHO # Reaction 5711 rate-constant: {A: 5.0e+10, b: 0.0, Ea: -2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + OH => C2H5CHO + NC3H7 # Reaction 5712 rate-constant: {A: 5.0e+10, b: 0.0, Ea: -2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + OH => PC4H9 + CH3CHO # Reaction 5713 rate-constant: {A: 1.0e+11, b: 0.0, Ea: -4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + O <=> NC5H10CHO-1 + H # Reaction 5714 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C6H12-1 + O <=> C6Y2-1J + H # Reaction 5715 rate-constant: {A: 1.17e-03, b: 4.94, Ea: -2422.8} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C6H12-1 + O <=> CH2CHO + PC4H9 # Reaction 5716 rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C6H12-1 + O <=> C5H11-1 + HCO # Reaction 5717 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C6H12-1 + O <=> C5H10-1 + CH2O # Reaction 5718 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C6H12-2 + O <=> PC4H9 + CH3CO # Reaction 5719 rate-constant: {A: 1.0e+11, b: 0.0, Ea: -1050.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + CH3O2 <=> C6H111-3 + CH3O2H # Reaction 5720 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C6H12-1 + CH3O2 <=> C6H111-4 + CH3O2H # Reaction 5721 rate-constant: {A: 63.2, b: 3.37, Ea: 1.572e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C6H12-1 + CH3O2 <=> C6H111-5 + CH3O2H # Reaction 5722 rate-constant: {A: 63.2, b: 3.37, Ea: 1.572e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C6H12-1 + CH3O2 <=> C6H111-6 + CH3O2H # Reaction 5723 rate-constant: {A: 20.4, b: 3.59, Ea: 1.916e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C6H12-1 + H <=> C6H111-1 + H2 # Reaction 5724 rate-constant: {A: 7.291e+05, b: 2.473, Ea: 1.2867e+04} note: '\Author: WARNING !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C6H12-1 + H <=> C6H111-2 + H2 # Reaction 5725 rate-constant: {A: 4.812e+06, b: 2.165, Ea: 9678.58} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C6H12-1 + H <=> C6H111-3 + H2 # Reaction 5726 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C6H12-1 + H <=> C6H111-4 + H2 # Reaction 5727 rate-constant: {A: 6.557e+05, b: 2.462, Ea: 4678.5} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C6H12-1 + H <=> C6H111-5 + H2 # Reaction 5728 rate-constant: {A: 6.557e+05, b: 2.462, Ea: 4678.5} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C6H12-1 + H <=> C6H111-6 + H2 # Reaction 5729 rate-constant: {A: 5.524e+04, b: 2.809, Ea: 6782.65} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C6H12-1 + O <=> C6H111-1 + OH # Reaction 5730 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C6H12-1 + O <=> C6H111-2 + OH # Reaction 5731 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C6H12-1 + O <=> C6H111-3 + OH # Reaction 5732 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C6H12-1 + O <=> C6H111-4 + OH # Reaction 5733 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C6H12-1 + O <=> C6H111-5 + OH # Reaction 5734 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C6H12-1 + O <=> C6H111-6 + OH # Reaction 5735 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C6H12-1 + CH3 <=> C6H111-1 + CH4 # Reaction 5736 rate-constant: {A: 1.35, b: 3.5, Ea: 1.285e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING' - equation: C6H12-1 + CH3 <=> C6H111-2 + CH4 # Reaction 5737 rate-constant: {A: 0.84, b: 3.5, Ea: 1.166e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING' - equation: C6H12-1 + CH3 <=> C6H111-3 + CH4 # Reaction 5738 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C6H12-1 + CH3 <=> C6H111-4 + CH4 # Reaction 5739 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING' - equation: C6H12-1 + CH3 <=> C6H111-5 + CH4 # Reaction 5740 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING' - equation: C6H12-1 + CH3 <=> C6H111-6 + CH4 # Reaction 5741 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: C6H12-1 + CH3O <=> C6H111-3 + CH3OH # Reaction 5742 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C6H12-1 + CH3O <=> C6H111-4 + CH3OH # Reaction 5743 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + CH3O <=> C6H111-5 + CH3OH # Reaction 5744 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + CH3O <=> C6H111-6 + CH3OH # Reaction 5745 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) 1.58E+11 0.000 7000\ \ !\\Comment: WARNING" - equation: C6H12-1 + O2 <=> C6H111-1 + HO2 # Reaction 5746 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + O2 <=> C6H111-2 + HO2 # Reaction 5747 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + O2 <=> C6H111-3 + HO2 # Reaction 5748 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C6H12-1 + O2 <=> C6H111-4 + HO2 # Reaction 5749 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + O2 <=> C6H111-5 + HO2 # Reaction 5750 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + O2 <=> C6H111-6 + HO2 # Reaction 5751 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H111-1 + H2O # Reaction 5752 rate-constant: {A: 6.93e+06, b: 1.92, Ea: 4962.0} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H111-2 + H2O # Reaction 5753 rate-constant: {A: 3.0e+06, b: 1.97, Ea: 2848.0} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H111-3 + H2O # Reaction 5754 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H111-4 + H2O # Reaction 5755 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H111-5 + H2O # Reaction 5756 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H111-6 + H2O # Reaction 5757 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H111-1 + H2O2 # Reaction 5758 rate-constant: {A: 957.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H111-2 + H2O2 # Reaction 5759 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H111-3 + H2O2 # Reaction 5760 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: SD !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H111-4 + H2O2 # Reaction 5761 rate-constant: {A: 78.76, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H111-5 + H2O2 # Reaction 5762 rate-constant: {A: 78.76, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C6H12-1 + HO2 <=> C6H111-6 + H2O2 # Reaction 5763 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: SD !\Ref: 60% OF NEW RATE !\Comment: WARNING' - equation: C6H12-2 + H <=> C6H111-3 + H2 # Reaction 5764 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O <=> C6H111-3 + OH # Reaction 5765 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + OH <=> C6H111-3 + H2O # Reaction 5766 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2 <=> C6H111-3 + HO2 # Reaction 5767 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H111-3 + H2O2 # Reaction 5768 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3 <=> C6H111-3 + CH4 # Reaction 5769 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O <=> C6H111-3 + CH3OH # Reaction 5770 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O2 <=> C6H111-3 + CH3O2H # Reaction 5771 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + H <=> C6H112-4 + H2 # Reaction 5772 rate-constant: {A: 3.38e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O <=> C6H112-4 + OH # Reaction 5773 rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + OH <=> C6H112-4 + H2O # Reaction 5774 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2 <=> C6H112-4 + HO2 # Reaction 5775 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H112-4 + H2O2 # Reaction 5776 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3 <=> C6H112-4 + CH4 # Reaction 5777 rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O <=> C6H112-4 + CH3OH # Reaction 5778 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O2 <=> C6H112-4 + CH3O2H # Reaction 5779 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + H <=> C6H112-5 + H2 # Reaction 5780 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O <=> C6H112-5 + OH # Reaction 5781 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + OH <=> C6H112-5 + H2O # Reaction 5782 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 505.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2 <=> C6H112-5 + HO2 # Reaction 5783 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H112-5 + H2O2 # Reaction 5784 rate-constant: {A: 94.8, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3 <=> C6H112-5 + CH4 # Reaction 5785 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O <=> C6H112-5 + CH3OH # Reaction 5786 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O2 <=> C6H112-5 + CH3O2H # Reaction 5787 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + H <=> C6H112-6 + H2 # Reaction 5788 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O <=> C6H112-6 + OH # Reaction 5789 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + OH <=> C6H112-6 + H2O # Reaction 5790 rate-constant: {A: 1.365e+07, b: 1.813, Ea: 868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2 <=> C6H112-6 + HO2 # Reaction 5791 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + HO2 <=> C6H112-6 + H2O2 # Reaction 5792 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3 <=> C6H112-6 + CH4 # Reaction 5793 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O <=> C6H112-6 + CH3OH # Reaction 5794 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + CH3O2 <=> C6H112-6 + CH3O2H # Reaction 5795 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + H <=> C6H113-1 + H2 # Reaction 5796 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + O <=> C6H113-1 + OH # Reaction 5797 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + OH <=> C6H113-1 + H2O # Reaction 5798 rate-constant: {A: 2.73e+07, b: 1.813, Ea: 868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + O2 <=> C6H113-1 + HO2 # Reaction 5799 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + HO2 <=> C6H113-1 + H2O2 # Reaction 5800 rate-constant: {A: 40.8, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + CH3 <=> C6H113-1 + CH4 # Reaction 5801 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + CH3O <=> C6H113-1 + CH3OH # Reaction 5802 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + CH3O2 <=> C6H113-1 + CH3O2H # Reaction 5803 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + H <=> C6H112-4 + H2 # Reaction 5804 rate-constant: {A: 6.76e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + O <=> C6H112-4 + OH # Reaction 5805 rate-constant: {A: 1.32e+06, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + OH <=> C6H112-4 + H2O # Reaction 5806 rate-constant: {A: 5.52e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + O2 <=> C6H112-4 + HO2 # Reaction 5807 rate-constant: {A: 4.4e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + HO2 <=> C6H112-4 + H2O2 # Reaction 5808 rate-constant: {A: 9640.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + CH3 <=> C6H112-4 + CH4 # Reaction 5809 rate-constant: {A: 7.38, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + CH3O <=> C6H112-4 + CH3OH # Reaction 5810 rate-constant: {A: 80.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + CH3O2 <=> C6H112-4 + CH3O2H # Reaction 5811 rate-constant: {A: 9640.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2CHO <=> C6H111-3 + HO2CHO # Reaction 5812 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2CHO <=> C6H112-4 + HO2CHO # Reaction 5813 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2CHO <=> C6H112-5 + HO2CHO # Reaction 5814 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + O2CHO <=> C6H112-6 + HO2CHO # Reaction 5815 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + O2CHO <=> C6H112-4 + HO2CHO # Reaction 5816 rate-constant: {A: 9640.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + O2CHO <=> C6H113-1 + HO2CHO # Reaction 5817 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-1 <=> C6H111-4 # Reaction 5818 rate-constant: {A: 1.18721298e+05, b: 1.98939434, Ea: 1.15748448e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-1 <=> C6H111-5 # Reaction 5819 rate-constant: {A: 6270.06212, b: 2.08806416, Ea: 6134.17393} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-2 <=> C6H111-5 # Reaction 5820 rate-constant: {A: 1.18721298e+04, b: 1.98939434, Ea: 1.15748448e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-2 <=> C6H111-6 # Reaction 5821 rate-constant: {A: 627.006212, b: 2.08806416, Ea: 6434.17393} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 <=> C6H112-4 # Reaction 5822 rate-constant: {A: 2.69646991e+05, b: 2.01872991, Ea: 3.16479826e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 <=> C6H112-5 # Reaction 5823 rate-constant: {A: 9.2215197e+04, b: 1.96994347, Ea: 2.43168323e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-6 <=> C6H111-3 # Reaction 5824 rate-constant: {A: 2670.0, b: 1.94, Ea: 1.33e+04} note: '\Author: SD !\Ref: WANG, KUN, ET AL., CHEMPHYSCHEM 16.12(2015) !\Comment: WARNING' - equation: C6H111-6 <=> C6H111-3 # Reaction 5825 rate-constant: {A: 4.22e+04, b: 1.93, Ea: 1.35e+04} note: '\Author: SD !\Ref: WANG, KUN, ET AL., CHEMPHYSCHEM 16.12(2015) !\Comment: WARNING' - equation: C6H12-1 + H <=> C6H13-1 # Reaction 5826 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.34671024e+64, b: -17.032108, Ea: 1.68066357e+04} - {P: 0.1 atm, A: 1.64623303e+62, b: -15.6843987, Ea: 1.88610262e+04} - {P: 1.0 atm, A: 3.26211922e+50, b: -11.6480003, Ea: 1.6862728e+04} - {P: 10.0 atm, A: 2.05172698e+36, b: -7.04204852, Ea: 1.28322807e+04} - {P: 100.0 atm, A: 4.16248746e+23, b: -3.05218871, Ea: 8424.17011} - {P: 1000.0 atm, A: 1.65369349e+12, b: 0.439513414, Ea: 3805.00164} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C6H13-2 # Reaction 5827 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.44083294e+59, b: -15.4203092, Ea: 1.40613184e+04} - {P: 0.1 atm, A: 7.00959933e+59, b: -14.8866369, Ea: 1.66221539e+04} - {P: 1.0 atm, A: 4.24725633e+49, b: -11.3131247, Ea: 1.5101362e+04} - {P: 10.0 atm, A: 1.6231298e+36, b: -6.94281779, Ea: 1.13988806e+04} - {P: 100.0 atm, A: 2.41527837e+23, b: -2.91396731, Ea: 6916.99926} - {P: 1000.0 atm, A: 2.77224587e+12, b: 0.435370677, Ea: 2474.72339} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C6H13-3 # Reaction 5828 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.44215498e+64, b: -17.3914548, Ea: 2.07326598e+04} - {P: 0.1 atm, A: 7.41023158e+66, b: -17.4785256, Ea: 2.6075206e+04} - {P: 1.0 atm, A: 1.98534268e+60, b: -14.7892678, Ea: 2.86435382e+04} - {P: 10.0 atm, A: 2.40549185e+38, b: -7.63279458, Ea: 2.46273202e+04} - {P: 100.0 atm, A: 1.17209225e+20, b: -1.88902157, Ea: 2.0592013e+04} - {P: 1000.0 atm, A: 7.03032357e-10, b: 6.83788245, Ea: 9739.8576} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C6H12-2 + H # Reaction 5829 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.13970471e+06, b: 2.19098257, Ea: 4477.77098} - {P: 0.1 atm, A: 5.35017843e+11, b: 0.565128682, Ea: 8086.2242} - {P: 1.0 atm, A: 2.01661348e+19, b: -1.55491233, Ea: 1.38675893e+04} - {P: 10.0 atm, A: 5.76162919e+17, b: -0.935851505, Ea: 1.63693033e+04} - {P: 100.0 atm, A: 637.751035, b: 3.5689757, Ea: 1.22710156e+04} - {P: 1000.0 atm, A: 1.21970567e-14, b: 8.42230129, Ea: 6177.48467} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C5H10-1 + CH3 # Reaction 5830 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.63447126e+05, b: 2.21182528, Ea: 6227.42346} - {P: 0.1 atm, A: 6.42746509e+14, b: -0.439296151, Ea: 1.21062553e+04} - {P: 1.0 atm, A: 3.52279851e+27, b: -4.01132717, Ea: 2.16913947e+04} - {P: 10.0 atm, A: 7.41251505e+29, b: -4.41400333, Ea: 2.84552967e+04} - {P: 100.0 atm, A: 7.15661493e+08, b: 2.00384984, Ea: 2.45778665e+04} - {P: 1000.0 atm, A: 4.91721421e-25, b: 11.7048906, Ea: 1.30306326e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C3H6 + NC3H7 # Reaction 5831 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.92200974e+13, b: 0.0167953404, Ea: 3606.11594} - {P: 0.1 atm, A: 1.12713708e+21, b: -2.01046789, Ea: 8271.94561} - {P: 1.0 atm, A: 2.85325078e+27, b: -3.7634199, Ea: 1.38784988e+04} - {P: 10.0 atm, A: 1.28858452e+22, b: -2.01991407, Ea: 1.46947773e+04} - {P: 100.0 atm, A: 2.21558076e+06, b: 2.69505506, Ea: 1.00367362e+04} - {P: 1000.0 atm, A: 2.59477891e-10, b: 7.29466166, Ea: 4174.8254} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C2H4 + PC4H9 # Reaction 5832 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.8824233e+13, b: 0.19260946, Ea: 5248.09183} - {P: 0.1 atm, A: 2.58162748e+20, b: -1.84767807, Ea: 9887.98412} - {P: 1.0 atm, A: 2.89559588e+27, b: -3.7919553, Ea: 1.57892125e+04} - {P: 10.0 atm, A: 1.85146326e+23, b: -2.38658049, Ea: 1.71603739e+04} - {P: 100.0 atm, A: 7.50115073e+07, b: 2.23188539, Ea: 1.27726443e+04} - {P: 1000.0 atm, A: 1.65688656e-09, b: 7.0613857, Ea: 6675.10846} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-1 + H <=> C4H8-1 + C2H5 # Reaction 5833 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.81723563e+05, b: 2.21182528, Ea: 6227.42346} - {P: 0.1 atm, A: 3.21373255e+14, b: -0.439296151, Ea: 1.21062553e+04} - {P: 1.0 atm, A: 1.76139926e+27, b: -4.01132717, Ea: 2.16913947e+04} - {P: 10.0 atm, A: 3.70625753e+29, b: -4.41400333, Ea: 2.84552967e+04} - {P: 100.0 atm, A: 3.57830747e+08, b: 2.00384984, Ea: 2.45778665e+04} - {P: 1000.0 atm, A: 2.45860711e-25, b: 11.7048906, Ea: 1.30306326e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + H <=> C6H13-2 # Reaction 5834 rate-constant: {A: 3.89e+08, b: 1.6, Ea: 580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-2 + H <=> C6H13-3 # Reaction 5835 rate-constant: {A: 3.89e+08, b: 1.6, Ea: 580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12-3 + H <=> C6H13-3 # Reaction 5836 rate-constant: {A: 7.78e+08, b: 1.6, Ea: 580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 + CH3 (+M) <=> C7H14-3 (+M) # Reaction 5837 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.4} efficiencies: {AR: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: "\\Author: WARNING !\\Ref: TSANG '91 !\\Comment: WARNING" - equation: C6H111-3 + CH3 (+M) <=> I3C7D1 (+M) # Reaction 5838 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.4} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: "\\Author: WARNING !\\Ref: TSANG '91 !\\Comment: WARNING" - equation: I3C7D1 + OH <=> I3C7D1-3 + H2O # Reaction 5839 rate-constant: {A: 614.0, b: 3.2, Ea: -3500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C7D1 + H <=> I3C7D1-3 + H2 # Reaction 5840 rate-constant: {A: 2.65e+06, b: 2.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C7D1 + O <=> I3C7D1-3 + OH # Reaction 5841 rate-constant: {A: 3.3e+05, b: 2.43, Ea: -790.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C7D1 + O2 <=> I3C7D1-3 + HO2 # Reaction 5842 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 3.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C7D1 + HO2 <=> I3C7D1-3 + H2O2 # Reaction 5843 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C7D1 + CH3 <=> I3C7D1-3 + CH4 # Reaction 5844 rate-constant: {A: 4.61, b: 3.1, Ea: 2330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C7D1-3 + HO2 <=> I3C7D1-3O + OH # Reaction 5845 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: I3C7D1-3O <=> C2H3COCH3 + NC3H7 # Reaction 5846 rate-constant: {A: 1.59e+22, b: -2.55, Ea: 1.284e+04} note: '\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H12OH-1J2 # Reaction 5847 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.65e+39, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 5.58e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 2.55e+63, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 2.57e+26, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 2.9e+72, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 2.33e+23, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 2.3e+26, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 4.47e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 1.24e+25, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 6.87e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 5.58e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 1.48e+21, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C6H12-1 + OH <=> C6H12OH-2J1 # Reaction 5848 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C6H12-2 + OH <=> C6H12OH-2J3 # Reaction 5849 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C6H12-2 + OH <=> C6H12OH-3J2 # Reaction 5850 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C6H12-3 + OH <=> C6H12OH-3J2 # Reaction 5851 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C6H12-3 + OH <=> C6H12OH-3J4 # Reaction 5852 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C6H12OH-1O2-2 <=> C6H11OH1Q2-1 # Reaction 5853 rate-constant: {A: 1760.0, b: 2.69, Ea: 2.1498e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C6H12OH-1O2-2 <=> C6H11OH1Q2-3 # Reaction 5854 rate-constant: {A: 0.277, b: 3.77, Ea: 2.3992e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-1O2-2 <=> C6H11OH1Q2-4 # Reaction 5855 rate-constant: {A: 7.15e+05, b: 1.67, Ea: 1.6221e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-1O2-2 <=> C6H11OH1Q2-5 # Reaction 5856 rate-constant: {A: 868.0, b: 2.31, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-1O2-2 <=> C6H11OH1Q2-6 # Reaction 5857 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OH-2O2-1 <=> C6H11OH2Q1-2 # Reaction 5858 rate-constant: {A: 1.92e+05, b: 2.03, Ea: 2.019e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-1 <=> C6H11OH2Q1-3 # Reaction 5859 rate-constant: {A: 5.76e+06, b: 1.54, Ea: 1.7944e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-1 <=> C6H11OH2Q1-4 # Reaction 5860 rate-constant: {A: 8.36e+06, b: 1.26, Ea: 1.6333e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2Q3-1 # Reaction 5861 rate-constant: {A: 4.12e+04, b: 2.2, Ea: 1.9784e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2Q3-2 # Reaction 5862 rate-constant: {A: 2.85e+05, b: 2.0, Ea: 1.956e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2Q3-4 # Reaction 5863 rate-constant: {A: 0.277, b: 3.77, Ea: 2.3992e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2Q3-5 # Reaction 5864 rate-constant: {A: 7.15e+05, b: 1.67, Ea: 1.6221e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-2O2-3 <=> C6H11OH2Q3-6 # Reaction 5865 rate-constant: {A: 229.0, b: 2.53, Ea: 1.7005e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H11OH3Q2-1 # Reaction 5866 rate-constant: {A: 1.35e-03, b: 4.55, Ea: 2.6985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H11OH3Q2-3 # Reaction 5867 rate-constant: {A: 2.85e+05, b: 2.0, Ea: 1.956e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H11OH3Q2-4 # Reaction 5868 rate-constant: {A: 2.34e+07, b: 1.41, Ea: 1.7829e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H12OH-3O2-2 <=> C6H11OH3Q2-5 # Reaction 5869 rate-constant: {A: 2.64e+07, b: 1.16, Ea: 1.6609e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q3-2 + O2 <=> C6H11OH2Q3-2O2 # Reaction 5870 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: A-HYDROXYPEROXYRADICAL+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING - equation: C6H11OH2Q3-2O2 <=> C6KET23 + HO2 # Reaction 5871 rate-constant: {A: 3.78e+20, b: -2.429, Ea: 3090.0} note: '\Author: WARNING !\Ref: DA SILVA, ET AL. J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING' - equation: C6H11OH3Q2-3 + O2 <=> C6H11OH3Q2-3O2 # Reaction 5872 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C6H11OH3Q2-3O2 <=> C6KET32 + HO2 # Reaction 5873 rate-constant: {A: 3.78e+20, b: -2.429, Ea: 3090.0} note: '\Author: WARNING !\Ref: DA SILVA, ET AL. J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING' - equation: C6H11OH1Q2-1 + O2 <=> C6KET12 + HO2 # Reaction 5874 rate-constant: {A: 1.683e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C6H11OH2Q1-2 + O2 <=> C6KET21 + HO2 # Reaction 5875 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C6H11OH1Q2-1 <=> C6H11OH1-1 + HO2 # Reaction 5876 rate-constant: {A: 5.22e+14, b: -0.24, Ea: 1.6658e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C6H11OH1Q2-3 <=> C6H11OH1-2 + HO2 # Reaction 5877 rate-constant: {A: 1.97e+10, b: 0.74, Ea: 1.428e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q1-2 <=> C6H11OH2-1 + HO2 # Reaction 5878 rate-constant: {A: 5.46e+10, b: 0.92, Ea: 1.4881e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q3-2 <=> C6H11OH2-2 + HO2 # Reaction 5879 rate-constant: {A: 1.22e+13, b: 0.24, Ea: 1.5271e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q3-4 <=> C6H11OH2-3 + HO2 # Reaction 5880 rate-constant: {A: 1.97e+10, b: 0.74, Ea: 1.428e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH3Q2-1 <=> C6H11OH3-1 + HO2 # Reaction 5881 rate-constant: {A: 8.17e+09, b: 0.8, Ea: 1.4231e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH3Q2-3 <=> C6H11OH3-2 + HO2 # Reaction 5882 rate-constant: {A: 1.22e+13, b: 0.24, Ea: 1.5271e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH1Q2-4 => HOCH2CHO + C4H8-1 + OH # Reaction 5883 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.579779e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-3 => CH2O + C5H9OH1-1 + OH # Reaction 5884 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.567165e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q3-1 => NC3H7CHO + C2H3OH + OH # Reaction 5885 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.359935e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q3-5 => CHOCOHCH3 + C3H6 + OH # Reaction 5886 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.538439e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH3Q2-4 => CH3CHO + C4H71-1OH + OH # Reaction 5887 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.381082e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-5 <=> QC3H5OHP + C3H6 # Reaction 5888 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.813709e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH3Q2-5 <=> TQC3H5OHI + C3H6 # Reaction 5889 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.576466e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-1 <=> C6H11OH1O1-2 + OH # Reaction 5890 rate-constant: {A: 3.9e+12, b: 0.02, Ea: 9532.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C6H11OH1Q2-3 <=> C6H11OH1O2-3 + OH # Reaction 5891 rate-constant: {A: 2.76e+09, b: 1.01, Ea: 8031.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH1Q2-4 <=> C6H11OH1O2-4 + OH # Reaction 5892 rate-constant: {A: 2.44e+11, b: -0.08, Ea: 1.2763e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH1Q2-5 <=> C6H11OH1O2-5 + OH # Reaction 5893 rate-constant: {A: 7.59e+13, b: -1.08, Ea: 9093.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH1Q2-6 <=> C6H11OH1O2-6 + OH # Reaction 5894 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.190882e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-2 <=> C6H11OH2O1-2 + OH # Reaction 5895 rate-constant: {A: 8.62e+10, b: 0.56, Ea: 9184.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q1-3 <=> C6H11OH2O1-3 + OH # Reaction 5896 rate-constant: {A: 6.83e+13, b: -0.59, Ea: 1.841e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q1-4 <=> C6H11OH2O1-4 + OH # Reaction 5897 rate-constant: {A: 1.9e+10, b: 0.05, Ea: 1.0767e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH1O1-2 + OH => H2O + C2H4 + CO2 + NC3H7 # Reaction 5898 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYCETHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C6H11OH1O2-3 + OH => H2O + C2H3OH + CO + NC3H7 # Reaction 5899 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-4 + OH => H2O + C2H5CO + C3H5OH # Reaction 5900 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-4 + OH => H2O + HOCH2CO + C4H8-1 # Reaction 5901 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-5 + OH => H2O + CH3COCH2 + C3H5OH # Reaction 5902 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-5 + OH => H2O + HOCH2COCH2 + C3H6 # Reaction 5903 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-6 + OH => H2O + HOCH2CO + C2H4 + C2H4 # Reaction 5904 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH2O1-2 + OH => H2O + NC3H7 + CH2COHCHO # Reaction 5905 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH2O1-3 + OH => H2O + NC3H7CO + C2H3OH # Reaction 5906 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH2O1-4 + OH => H2O + C2H5COCH2 + C2H3OH # Reaction 5907 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O1-2 + HO2 => H2O2 + C2H4 + CO2 + NC3H7 # Reaction 5908 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-3 + HO2 => H2O2 + C2H3OH + CO + NC3H7 # Reaction 5909 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-4 + HO2 => H2O2 + C2H5CO + C3H5OH # Reaction 5910 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-4 + HO2 => H2O2 + HOCH2CO + C4H8-1 # Reaction 5911 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-5 + HO2 => H2O2 + CH3COCH2 + C3H5OH # Reaction 5912 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-5 + HO2 => H2O2 + HOCH2COCH2 + C3H6 # Reaction 5913 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1O2-6 + HO2 => H2O2 + HOCH2CO + C2H4 + C2H4 # Reaction 5914 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH2O1-2 + HO2 => H2O2 + NC3H7 + CH2COHCHO # Reaction 5915 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH2O1-3 + HO2 => H2O2 + NC3H7CO + C2H3OH # Reaction 5916 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH2O1-4 + HO2 => H2O2 + C2H5COCH2 + C2H3OH # Reaction 5917 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H11OH1Q2-3 + O2 <=> C6H11OH1Q2-3O2 # Reaction 5918 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: OHQOOH+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H11OH1Q2-4 + O2 <=> C6H11OH1Q2-4O2 # Reaction 5919 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-5 + O2 <=> C6H11OH1Q2-5O2 # Reaction 5920 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-3 + O2 <=> C6H11OH2Q1-3O2 # Reaction 5921 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-4 + O2 <=> C6H11OH2Q1-4O2 # Reaction 5922 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-3O2 <=> C6H103OH1Q2 + HO2 # Reaction 5923 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-4O2 <=> C6H103OH1Q2 + HO2 # Reaction 5924 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-4O2 <=> C6H104OH1Q2 + HO2 # Reaction 5925 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-5O2 <=> C6H104OH1Q2 + HO2 # Reaction 5926 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-5O2 <=> C6H105OH1Q2 + HO2 # Reaction 5927 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-3O2 <=> C6H102OH2Q1 + HO2 # Reaction 5928 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C6H11OH2Q1-3O2 <=> C6H103OH2Q1 + HO2 # Reaction 5929 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-4O2 <=> C6H103OH2Q1 + HO2 # Reaction 5930 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-4O2 <=> C6H104OH2Q1 + HO2 # Reaction 5931 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-3O2 <=> C6H10OH1KET2-3 + OH # Reaction 5932 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H11OH1Q2-4O2 <=> C6H10OH1KET2-4 + OH # Reaction 5933 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH1Q2-5O2 <=> C6H10OH1KET2-5 + OH # Reaction 5934 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-3O2 <=> C6H10OH2KET1-3 + OH # Reaction 5935 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11OH2Q1-4O2 <=> C6H10OH2KET1-4 + OH # Reaction 5936 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10OH1KET2-3 => NC3H7CHO + OH + CO + CH2OH # Reaction 5937 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10OH1KET2-4 => C2H5CHO + OH + HOCH2COCH2 # Reaction 5938 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10OH1KET2-5 => CH3CHO + OH + C2H4 + CO + CH2OH # Reaction 5939 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10OH2KET1-3 => HOCHCHO + NC3H7CHO + OH # Reaction 5940 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10OH2KET1-4 => HCO + C2H3OH + C2H5CHO + OH # Reaction 5941 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 <=> C2H5 + C4H6 # Reaction 5942 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.19785116e+69, b: -17.5086009, Ea: 5.72034408e+04} - {P: 0.1 atm, A: 1.05806977e+64, b: -15.6256154, Ea: 5.73772419e+04} - {P: 1.0 atm, A: 7.97696504e+54, b: -12.5952424, Ea: 5.53744948e+04} - {P: 10.0 atm, A: 4.67282037e+42, b: -8.72898395, Ea: 5.13044152e+04} - {P: 100.0 atm, A: 3.32412168e+26, b: -3.80442204, Ea: 4.44978973e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-4 <=> C5H8D14 + CH3 # Reaction 5943 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.89712957e+61, b: -15.3913734, Ea: 4.70601447e+04} - {P: 0.1 atm, A: 6.38734649e+51, b: -12.0546637, Ea: 4.5182173e+04} - {P: 1.0 atm, A: 1.68861971e+39, b: -7.97247195, Ea: 4.16215516e+04} - {P: 10.0 atm, A: 4.64773495e+28, b: -4.61687324, Ea: 3.8200882e+04} - {P: 100.0 atm, A: 1.51634241e+19, b: -1.67385143, Ea: 3.46363988e+04} - {P: 1000.0 atm, A: 2.47138127e+12, b: 0.397614611, Ea: 3.18326997e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-4 <=> C2H3 + C4H8-1 # Reaction 5944 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.64508392e+63, b: -16.0316372, Ea: 5.37906232e+04} - {P: 0.1 atm, A: 1.22171917e+67, b: -16.6570525, Ea: 5.89415496e+04} - {P: 1.0 atm, A: 4.30574186e+55, b: -12.8337456, Ea: 5.63677544e+04} - {P: 10.0 atm, A: 1.36789941e+38, b: -7.37693794, Ea: 4.98875091e+04} - {P: 100.0 atm, A: 7.42302529e+24, b: -3.29557835, Ea: 4.44900626e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-4 <=> C6H10D13 + H # Reaction 5945 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.2129672e+60, b: -15.3083205, Ea: 5.04970509e+04} - {P: 0.1 atm, A: 5.20168111e+61, b: -15.2053706, Ea: 5.42964392e+04} - {P: 1.0 atm, A: 2.84492457e+49, b: -11.1998148, Ea: 5.10556578e+04} - {P: 10.0 atm, A: 4.05349113e+31, b: -5.68568965, Ea: 4.40375054e+04} - {P: 100.0 atm, A: 2.28419787e+20, b: -2.21376206, Ea: 3.94372469e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-A + C3H6 <=> C6H111-5 # Reaction 5946 rate-constant: {A: 1560.0, b: 2.53, Ea: 1.16e+04} note: '!\Author: WARNING !\Ref: Kunwang !\Comment: WARNING' - equation: C6H111-6 <=> C4H71-4 + C2H4 # Reaction 5947 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.4767052e+57, b: -14.4536836, Ea: 4.30293257e+04} - {P: 0.1 atm, A: 3.57206371e+53, b: -12.7306872, Ea: 4.37808166e+04} - {P: 1.0 atm, A: 6.76582804e+42, b: -9.12438246, Ea: 4.14390064e+04} - {P: 10.0 atm, A: 3.24492322e+31, b: -5.48902164, Ea: 3.80053215e+04} - {P: 100.0 atm, A: 2.525951e+22, b: -2.63559309, Ea: 3.47771982e+04} - {P: 1000.0 atm, A: 2.85593298e+14, b: -0.204660703, Ea: 3.1537463e+04} note: |- C6H111-5<=>C3H6+C3H5-A +5.84471112E+027 -4.35938015E+000 +3.00721367E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.63871242E+046 -1.09030189E+001 +3.23177845E+004 / PLOG / +1.00000000E+000 +4.54113375E+045 -1.02757702E+001 +3.43068904E+004 / PLOG / +1.00000000E+001 +1.06135578E+038 -7.64713598E+000 +3.31758902E+004 / PLOG / +1.00000000E+002 +5.84471112E+027 -4.35938015E+000 +3.00721367E+004 / \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: CH3 + C5H81-3 <=> C6H112-4 # Reaction 5948 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + C3H6 <=> C6H112-5 # Reaction 5949 rate-constant: {A: 6.3e+11, b: 0.0, Ea: 3100.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-3 + C2H4 <=> C6H112-6 # Reaction 5950 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.69e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-1 + C2H4 <=> C6H113-1 # Reaction 5951 rate-constant: {A: 6.3e+11, b: 0.0, Ea: 3100.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 + HO2 <=> C6H11-1D3OOH # Reaction 5952 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H111-3 + HO2 <=> C6H11-1D3O + OH # Reaction 5953 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H11-1D3OOH <=> C6H11-1D3O + OH # Reaction 5954 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H111-3 + HO2 <=> C6H11-2D1OOH # Reaction 5955 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.55e+30, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 3.155e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 5.15e+44, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 1.395e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 7.2e+31, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H111-3 + HO2 <=> C6H11-2D1O + OH # Reaction 5956 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.885e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.465e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H11-2D1OOH <=> C6H11-2D1O + OH # Reaction 5957 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H112-4 + HO2 <=> C6H11-2D4O + OH # Reaction 5958 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.99e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 5.05e+12, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 8.05e+17, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 2.41e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + HO2 <=> C6H11-3D2O + OH # Reaction 5959 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.99e+09, b: 0.783, Ea: -2330.0} - {P: 1.0 atm, A: 5.05e+12, b: -0.087, Ea: -11.0} - {P: 10.0 atm, A: 8.05e+17, b: -1.503, Ea: 4824.0} - {P: 100.0 atm, A: 2.41e+17, b: -1.228, Ea: 7798.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + HO2 <=> C6H11-2D4OOH # Reaction 5960 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.05e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 1.65e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 1.82e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 1.95e+34, b: -6.795, Ea: 7654.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + HO2 <=> C6H11-3D2OOH # Reaction 5961 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 3.05e+17, b: -3.062, Ea: -6394.0} - {P: 1.0 atm, A: 1.65e+35, b: -7.872, Ea: 3123.0} - {P: 10.0 atm, A: 1.82e+40, b: -8.906, Ea: 8118.0} - {P: 100.0 atm, A: 1.95e+34, b: -6.795, Ea: 7654.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D4OOH <=> C6H11-2D4O + OH # Reaction 5962 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.01e+53, b: -12.285, Ea: 5.2661e+04} - {P: 1.0 atm, A: 3.02e+52, b: -11.592, Ea: 5.4256e+04} - {P: 10.0 atm, A: 4.92e+46, b: -9.608, Ea: 5.3425e+04} - {P: 100.0 atm, A: 6.01e+36, b: -6.499, Ea: 4.9934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-3D2OOH <=> C6H11-3D2O + OH # Reaction 5963 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.01e+53, b: -12.285, Ea: 5.2661e+04} - {P: 1.0 atm, A: 3.02e+52, b: -11.592, Ea: 5.4256e+04} - {P: 10.0 atm, A: 4.92e+46, b: -9.608, Ea: 5.3425e+04} - {P: 100.0 atm, A: 6.01e+36, b: -6.499, Ea: 4.9934e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-1D3O <=> C2H3CHO + NC3H7 # Reaction 5964 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+15, b: -2.106, Ea: 8436.0} - {P: 1.0 atm, A: 3.16e+16, b: -2.026, Ea: 8588.0} - {P: 10.0 atm, A: 2.39e+21, b: -3.176, Ea: 1.0993e+04} - {P: 100.0 atm, A: 3.92e+27, b: -4.661, Ea: 1.5643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-1D3O <=> NC3H7CHO + C2H3 # Reaction 5965 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D1O <=> C6D2Y1 + H # Reaction 5966 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.14e+16, b: -1.924, Ea: 1.5969e+04} - {P: 1.0 atm, A: 5.85e+17, b: -2.091, Ea: 1.6747e+04} - {P: 10.0 atm, A: 2.56e+22, b: -3.172, Ea: 1.9951e+04} - {P: 100.0 atm, A: 2.62e+25, b: -3.763, Ea: 2.3165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D1O <=> C5H91-1 + CH2O # Reaction 5967 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D4O <=> SC3H5CHO + C2H5 # Reaction 5968 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+15, b: -2.106, Ea: 8436.0} - {P: 1.0 atm, A: 3.16e+16, b: -2.026, Ea: 8588.0} - {P: 10.0 atm, A: 2.39e+21, b: -3.176, Ea: 1.0993e+04} - {P: 100.0 atm, A: 3.92e+27, b: -4.661, Ea: 1.5643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D4O <=> C3H5-S + C2H5CHO # Reaction 5969 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-3D2O <=> C4H7CHO-2 + CH3 # Reaction 5970 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+15, b: -2.106, Ea: 8436.0} - {P: 1.0 atm, A: 3.16e+16, b: -2.026, Ea: 8588.0} - {P: 10.0 atm, A: 2.39e+21, b: -3.176, Ea: 1.0993e+04} - {P: 100.0 atm, A: 3.92e+27, b: -4.661, Ea: 1.5643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-3D2O <=> C4H71-1 + CH3CHO # Reaction 5971 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-1 + O2 <=> HCO + PC4H9CHO # Reaction 5972 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: VINYLREACTIONPATHWAYSR+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H111-1 + O2 => H + CO + PC4H9CHO # Reaction 5973 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.06e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 7.11e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 3.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 3.47e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 3.08e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-1 + O2 <=> NC5H10CHO-1 + O # Reaction 5974 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.16e+20, b: -2.67, Ea: 6742.0} - {P: 0.01 atm, A: 1.24e+10, b: 0.62, Ea: -277.6} - {P: 0.1 atm, A: 7.02e+20, b: -2.67, Ea: 6713.0} - {P: 0.1 atm, A: 1.29e+10, b: 0.62, Ea: -247.7} - {P: 0.316 atm, A: 8.97e+20, b: -2.7, Ea: 6724.0} - {P: 0.316 atm, A: 1.51e+10, b: 0.6, Ea: -162.5} - {P: 1.0 atm, A: 6.45e+20, b: -2.65, Ea: 6489.0} - {P: 1.0 atm, A: 1.84e+10, b: 0.58, Ea: 38.4} - {P: 3.16 atm, A: 4.09e+20, b: -2.53, Ea: 6406.0} - {P: 3.16 atm, A: 8.86e+09, b: 0.67, Ea: 248.0} - {P: 10.0 atm, A: 1.6e+23, b: -3.22, Ea: 8697.0} - {P: 10.0 atm, A: 6.67e+09, b: 0.72, Ea: 778.1} - {P: 31.6 atm, A: 2.85e+25, b: -3.77, Ea: 1.153e+04} - {P: 31.6 atm, A: 1.43e+09, b: 0.92, Ea: 1219.0} - {P: 100.0 atm, A: 9.28e+25, b: -3.8, Ea: 1.391e+04} - {P: 100.0 atm, A: 7.14e+07, b: 1.28, Ea: 1401.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-1 + O2 <=> C6H111O2-1 # Reaction 5975 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: '\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING' - equation: C6H111O2-1 <=> PC4H9CHO + HCO # Reaction 5976 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-1 => PC4H9CHO + H + CO # Reaction 5977 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-1 <=> NC5H10CHO-1 + O # Reaction 5978 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.7e+180, b: -48.19, Ea: 1.693e+05} - {P: 0.01 atm, A: 1.47e+30, b: -6.64, Ea: 4.111e+04} - {P: 0.1 atm, A: 3.9e+38, b: -8.69, Ea: 4.277e+04} - {P: 0.1 atm, A: 9.65e-12, b: 5.96, Ea: 2.289e+04} - {P: 0.316 atm, A: 4.57e+47, b: -11.21, Ea: 4.705e+04} - {P: 0.316 atm, A: 3.95e+22, b: -3.71, Ea: 3.627e+04} - {P: 1.0 atm, A: 7.62e+81, b: -21.28, Ea: 6.508e+04} - {P: 1.0 atm, A: 2.39e+33, b: -6.62, Ea: 4.128e+04} - {P: 3.16 atm, A: 1.86e+68, b: -16.83, Ea: 6.068e+04} - {P: 3.16 atm, A: 6.37e+31, b: -5.96, Ea: 4.126e+04} - {P: 10.0 atm, A: 2.02e+55, b: -12.69, Ea: 5.584e+04} - {P: 10.0 atm, A: 2.13e+29, b: -5.1, Ea: 4.071e+04} - {P: 31.6 atm, A: 1.11e+53, b: -11.79, Ea: 5.669e+04} - {P: 31.6 atm, A: 4.66e+27, b: -4.5, Ea: 4.053e+04} - {P: 100.0 atm, A: 4.3e+48, b: -10.31, Ea: 5.609e+04} - {P: 100.0 atm, A: 5.99e+25, b: -3.85, Ea: 4.012e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-2 + O2 <=> CH2O + PC4H9CO # Reaction 5979 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 0.316 atm, A: 2.55e+21, b: -2.79, Ea: 2974.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 3.16 atm, A: 7.37e+24, b: -3.73, Ea: 6259.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 31.6 atm, A: 9.7e+24, b: -3.66, Ea: 9232.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-2 + O2 <=> C6H111O2-2 # Reaction 5980 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 0.316 atm, A: 1.97e+42, b: -10.05, Ea: 7463.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 3.16 atm, A: 3.27e+41, b: -9.24, Ea: 9297.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 31.6 atm, A: 8.38e+34, b: -6.89, Ea: 8499.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-2 <=> CH2O + PC4H9CO # Reaction 5981 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 + O2 <=> C6H10D13 + HO2 # Reaction 5982 rate-constant: {A: 3.276e-07, b: 5.425, Ea: 7582.0} note: '\Author: SD !\Ref: DONTGEN, MALTE, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A(2019). !\Comment: WARNING' - equation: C6H111-4 + O2 <=> C6H10D13 + HO2 # Reaction 5983 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING' - equation: C6H111-4 + O2 <=> C6H10D14 + HO2 # Reaction 5984 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-5 + O2 <=> C6H10D14 + HO2 # Reaction 5985 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-5 + O2 <=> C6H101-5 + HO2 # Reaction 5986 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-6 + O2 <=> C6H101-5 + HO2 # Reaction 5987 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + O2 <=> C6H10D13 + HO2 # Reaction 5988 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + O2 <=> C6H10D24 + HO2 # Reaction 5989 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H112-5 + O2 <=> C6H10D24 + HO2 # Reaction 5990 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-5 + O2 <=> C6H10D14 + HO2 # Reaction 5991 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-6 + O2 <=> C6H10D14 + HO2 # Reaction 5992 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H113-1 + O2 <=> C6H10D13 + HO2 # Reaction 5993 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + OH <=> C6H9-A + H2O # Reaction 5994 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + HO2 <=> C6H9-A + H2O2 # Reaction 5995 rate-constant: {A: 0.173, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-3 + O2 <=> C6H111O2-3 # Reaction 5996 rate-constant: {A: 914.0, b: 2.179, Ea: -2200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSR+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H111-3 + O2 <=> C6H112O2-1 # Reaction 5997 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H111-4 + O2 <=> C6H111O2-4 # Reaction 5998 rate-constant: {A: 3.49e+14, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-5 + O2 <=> C6H111O2-5 # Reaction 5999 rate-constant: {A: 3.49e+14, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111-6 + O2 <=> C6H111O2-6 # Reaction 6000 rate-constant: {A: 6.87e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + O2 <=> C6H113O2-2 # Reaction 6001 rate-constant: {A: 914.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-4 + O2 <=> C6H112O2-4 # Reaction 6002 rate-constant: {A: 914.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-5 + O2 <=> C6H112O2-5 # Reaction 6003 rate-constant: {A: 3.49e+14, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112-6 + O2 <=> C6H112O2-6 # Reaction 6004 rate-constant: {A: 6.87e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H113-1 + O2 <=> C6H113O2-1 # Reaction 6005 rate-constant: {A: 6.87e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-3 <=> C6H101OOH3-1 # Reaction 6006 rate-constant: {A: 1.68e+06, b: 1.74, Ea: 2.813e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-3 <=> C6H101OOH3-4 # Reaction 6007 rate-constant: {A: 7.76e-05, b: 4.565, Ea: 2.24e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-3 <=> C6H101OOH3-5 # Reaction 6008 rate-constant: {A: 1160.0, b: 2.245, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-3 <=> C6H101OOH3-6 # Reaction 6009 rate-constant: {A: 297.0, b: 2.255, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-3 <=> C6H10D13 + HO2 # Reaction 6010 rate-constant: {A: 5.48e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H11-1D3OOH + O2 <=> C6H111O2-3 + HO2 # Reaction 6011 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H101OOH4-1 # Reaction 6012 rate-constant: {A: 1.18e-14, b: 7.18, Ea: 4.415e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H101OOH4-2 # Reaction 6013 rate-constant: {A: 5.27e+05, b: 1.98, Ea: 2.476e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H101OOH4-3 # Reaction 6014 rate-constant: {A: 9.25e-12, b: 6.63, Ea: 1.463e+04} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H101OOH4-5 # Reaction 6015 rate-constant: {A: 9.56e+07, b: 1.36, Ea: 2.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H101OOH4-6 # Reaction 6016 rate-constant: {A: 1.438e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H10D13 + HO2 # Reaction 6017 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-4 <=> C6H10D14 + HO2 # Reaction 6018 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-5 <=> C6H101OOH5-2 # Reaction 6019 rate-constant: {A: 9.96e+05, b: 1.75, Ea: 2.383e+04} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-5 <=> C6H101OOH5-3 # Reaction 6020 rate-constant: {A: 2.6e-05, b: 4.83, Ea: 9710.0} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H111O2-5 <=> C6H101OOH5-4 # Reaction 6021 rate-constant: {A: 9.56e+07, b: 1.36, Ea: 2.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-5 <=> C6H101OOH5-6 # Reaction 6022 rate-constant: {A: 1.4586e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-5 <=> C6H10D14 + HO2 # Reaction 6023 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-5 <=> C6H101-5 + HO2 # Reaction 6024 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-6 <=> C6H101OOH6-3 # Reaction 6025 rate-constant: {A: 1.52e+04, b: 2.005, Ea: 1.2132e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-6 <=> C6H101OOH6-4 # Reaction 6026 rate-constant: {A: 9.3e+07, b: 1.11, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-6 <=> C6H101OOH6-5 # Reaction 6027 rate-constant: {A: 9.56e+07, b: 1.36, Ea: 2.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H111O2-6 <=> C6H101-5 + HO2 # Reaction 6028 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112O2-1 <=> C6H103OOH1-2 # Reaction 6029 rate-constant: {A: 0.0184, b: 3.5, Ea: 1.04e+04} note: |- C6H112O2-1<=>C6H102OOH1-4 +1.84000000E-002 +3.50000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C6H112O2-4 <=> C6H102OOH4-5 # Reaction 6030 rate-constant: {A: 7.76e-05, b: 4.565, Ea: 2.24e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112O2-4 <=> C6H102OOH4-6 # Reaction 6031 rate-constant: {A: 1740.0, b: 2.245, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112O2-5 <=> C6H102OOH5-4 # Reaction 6032 rate-constant: {A: 1.01e-05, b: 4.562, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112O2-5 <=> C6H102OOH5-6 # Reaction 6033 rate-constant: {A: 6.51e+06, b: 1.73, Ea: 3.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112O2-6 <=> C6H102OOH6-4 # Reaction 6034 rate-constant: {A: 1.12e+05, b: 2.005, Ea: 1.2132e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H112O2-6 <=> C6H102OOH6-5 # Reaction 6035 rate-constant: {A: 9.56e+07, b: 1.36, Ea: 2.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H113O2-1 <=> C6H103OOH1-2 # Reaction 6036 rate-constant: {A: 98.2, b: 2.655, Ea: 1.8227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H113O2-2 <=> C6H103OOH2-1 # Reaction 6037 rate-constant: {A: 1.09e-04, b: 4.539, Ea: 2.44e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-3 + HO2 <=> C6H101-3,4OOH # Reaction 6038 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH4-3 + HO2 <=> C6H101O-3-4OOH + OH # Reaction 6039 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH4-3 + HO2 <=> NC6D1KET34 + H2O # Reaction 6040 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101-3,4OOH <=> C6H101O-3-4OOH + OH # Reaction 6041 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101-3,4OOH <=> NC6D1KET34 + H2O # Reaction 6042 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH5-3 + HO2 <=> C6H101-3,5OOH # Reaction 6043 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH5-3 + HO2 <=> C6H101O-3-5OOH + OH # Reaction 6044 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH5-3 + HO2 <=> NC6D1KET35 + H2O # Reaction 6045 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101-3,5OOH <=> C6H101O-3-5OOH + OH # Reaction 6046 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101-3,5OOH <=> NC6D1KET35 + H2O # Reaction 6047 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH6-3 + HO2 <=> C6H101-3,6OOH # Reaction 6048 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH6-3 + HO2 <=> C6H101O-3-6OOH + OH # Reaction 6049 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH6-3 + HO2 <=> NC6D1KET36 + H2O # Reaction 6050 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101-3,6OOH <=> C6H101O-3-6OOH + OH # Reaction 6051 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101-3,6OOH <=> NC6D1KET36 + H2O # Reaction 6052 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C6H101OOH3-4 <=> ETES1 + OH # Reaction 6053 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.024875e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-5 <=> MVOX + OH # Reaction 6054 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.578336e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-6 <=> VTHF + OH # Reaction 6055 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 8831.84} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-2 <=> C6H101O2-4 + OH # Reaction 6056 rate-constant: {A: 3.8e+09, b: 0.443, Ea: 4.97e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH4-3 <=> EDHF + OH # Reaction 6057 rate-constant: {A: 5.77e+17, b: -1.416, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH4-3 <=> ETES1 + OH # Reaction 6058 rate-constant: {A: 1.71e+16, b: -1.218, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH4-5 <=> C6H101O4-5 + OH # Reaction 6059 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.316364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-6 <=> C6H101O4-6 + OH # Reaction 6060 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.73362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-3 <=> MVOX + OH # Reaction 6061 rate-constant: {A: 5.16e+09, b: 0.267, Ea: 2.47e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH5-4 <=> C6H101O4-5 + OH # Reaction 6062 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.316364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-6 <=> C6H101O5-6 + OH # Reaction 6063 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.231435e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-3 <=> VTHF + OH # Reaction 6064 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 2.615208e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-4 <=> C6H101O4-6 + OH # Reaction 6065 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.66218e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-5 <=> C6H101O5-6 + OH # Reaction 6066 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.117695e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH1-2 <=> ETES1 + OH # Reaction 6067 rate-constant: {A: 3.77e+10, b: 0.554, Ea: 1.45e+04} note: |- C6H102OOH1-4<=>ETES1+OH +3.77000000E+010 +5.54000000E-001 +1.45000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C6H102OOH4-5 => ETES1 + OH # Reaction 6068 rate-constant: {A: 1.44e+16, b: -1.178, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH4-6 => ETES1 + OH # Reaction 6069 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-4 => ETES1 + OH # Reaction 6070 rate-constant: {A: 3.77e+10, b: 0.554, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-6 => ETES1 + OH # Reaction 6071 rate-constant: {A: 1.53e+10, b: 0.64, Ea: 1.05e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-4 => ETES1 + OH # Reaction 6072 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.525e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-5 => ETES1 + OH # Reaction 6073 rate-constant: {A: 6.46e+09, b: 0.94, Ea: 1.09e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH2-1 => ETES1 + OH # Reaction 6074 rate-constant: {A: 2.01e+12, b: 0.162, Ea: 1.22e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: ETES1 + OH => H2O + C2H3 + C2H5CHCO # Reaction 6075 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- C6H103OOH1-2=>ETES1+OH +6.00000000E+011 +0.00000000E+000 +2.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: MVOX + OH => H2O + C3H6 + C2H3CO # Reaction 6076 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: VTHF + OH => H2O + C4H6 + CH2CHO # Reaction 6077 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: EDHF + OH => H2O + C2H3 + HCCO + C2H5 # Reaction 6078 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O2-4 + OH => H2O + C3H4-A + C2H5CO # Reaction 6079 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O4-5 + OH => H2O + C3H5-A + CH3CHCO # Reaction 6080 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O4-6 + OH => H2O + C2H4 + C3H5-A + CO # Reaction 6081 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O5-6 + OH => H2O + C4H71-4 + CH2CO # Reaction 6082 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: ETES1 + HO2 => H2O2 + C2H3 + C2H5CHCO # Reaction 6083 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: MVOX + HO2 => H2O2 + C3H6 + C2H3CO # Reaction 6084 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: VTHF + HO2 => H2O2 + C4H6 + CH2CHO # Reaction 6085 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: EDHF + HO2 => H2O2 + C2H3 + HCCO + C2H5 # Reaction 6086 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O2-4 + HO2 => H2O2 + C3H4-A + C2H5CO # Reaction 6087 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O4-5 + HO2 => H2O2 + C3H5-A + CH3CHCO # Reaction 6088 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O4-6 + HO2 => H2O2 + C2H4 + C3H5-A + CO # Reaction 6089 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101O5-6 + HO2 => H2O2 + C4H71-4 + CH2CO # Reaction 6090 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101OOH3-4 <=> C6H10D13 + HO2 # Reaction 6091 rate-constant: {A: 2.09e+11, b: 0.258, Ea: 1.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH4-3 <=> C6H10D13 + HO2 # Reaction 6092 rate-constant: {A: 1.92e+12, b: 0.079, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH4-5 <=> C6H10D14 + HO2 # Reaction 6093 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-4 <=> C6H10D14 + HO2 # Reaction 6094 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-6 <=> C6H101-5 + HO2 # Reaction 6095 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-5 <=> C6H101-5 + HO2 # Reaction 6096 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + C6H10D24 <=> C6H102OOH4-5 # Reaction 6097 rate-constant: {A: 3.8e+11, b: 0.0, Ea: 8800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + C6H10D24 <=> C6H102OOH5-4 # Reaction 6098 rate-constant: {A: 3.8e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-6 <=> C6H10D14 + HO2 # Reaction 6099 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-5 <=> C6H10D14 + HO2 # Reaction 6100 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + C6H10D13 <=> C6H103OOH1-2 # Reaction 6101 rate-constant: {A: 4.85e+11, b: 0.0, Ea: 9000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH2-1 <=> C6H10D13 + HO2 # Reaction 6102 rate-constant: {A: 2.3e+07, b: 1.502, Ea: 1.06e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH3-1 => OH + C2H2 + NC3H7CHO # Reaction 6103 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.48618e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-5 => OH + C3H6 + C2H3CHO # Reaction 6104 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.32411e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-2 => OH + C3H4-A + C2H5CHO # Reaction 6105 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.58153e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-6 => OH + AC3H5CHO + C2H4 # Reaction 6106 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 1.90408e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-3 => OH + C4H6 + CH3CHO # Reaction 6107 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.01189e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-4 => OH + C5H8D14 + CH2O # Reaction 6108 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.77281e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH4-6 => OH + SC3H5CHO + C2H4 # Reaction 6109 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 1.8903e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-4 => OH + C5H81-3 + CH2O # Reaction 6110 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.21419e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-6 <=> C2H4 + C4H61OOH3-4 # Reaction 6111 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.93573e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-1 <=> C2H2 + C4H8OOH2-1 # Reaction 6112 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.08564e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-2 <=> C3H4-A + C3H6OOH2-1 # Reaction 6113 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.03747e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-3 <=> C4H6 + C2H4O2H # Reaction 6114 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.72316e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-4 + O2 <=> C6H101OOH3-4O2 # Reaction 6115 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-5 + O2 <=> C6H101OOH3-5O2 # Reaction 6116 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-6 + O2 <=> C6H101OOH3-6O2 # Reaction 6117 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-3 + O2 <=> C6H101OOH4-3O2 # Reaction 6118 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH4-5 + O2 <=> C6H101OOH4-5O2 # Reaction 6119 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-6 + O2 <=> C6H101OOH4-6O2 # Reaction 6120 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-3 + O2 <=> C6H101OOH5-3O2 # Reaction 6121 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH5-4 + O2 <=> C6H101OOH5-4O2 # Reaction 6122 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-6 + O2 <=> C6H101OOH5-6O2 # Reaction 6123 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-3 + O2 <=> C6H101OOH6-3O2 # Reaction 6124 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH6-4 + O2 <=> C6H101OOH6-4O2 # Reaction 6125 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-5 + O2 <=> C6H101OOH6-5O2 # Reaction 6126 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH4-5 + O2 <=> C6H102OOH4-5O2 # Reaction 6127 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH4-6 + O2 <=> C6H102OOH4-6O2 # Reaction 6128 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-4 + O2 <=> C6H102OOH5-4O2 # Reaction 6129 rate-constant: {A: 229.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-6 + O2 <=> C6H102OOH5-6O2 # Reaction 6130 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-4 + O2 <=> C6H102OOH6-4O2 # Reaction 6131 rate-constant: {A: 229.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-5 + O2 <=> C6H102OOH6-5O2 # Reaction 6132 rate-constant: {A: 8.75e+13, b: -0.816, Ea: -537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH2-1 + O2 <=> C6H103OOH2-1O2 # Reaction 6133 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH1-2 + O2 <=> C6H103OOH1-2O2 # Reaction 6134 rate-constant: {A: 229.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-4O2 <=> C6H9D14-3OOH + HO2 # Reaction 6135 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-5O2 <=> C6H9D14-3OOH + HO2 # Reaction 6136 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-5O2 <=> C6H9-AOOH + HO2 # Reaction 6137 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: |- C6H101OOH3-5O2<=>C6H9D15-3OOH+HO2 +3.60600000E+009 +1.13000000E+000 +3.06000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H101OOH3-6O2<=>C6H9D15-3OOH+HO2 +3.87000000E+007 +1.58000000E+000 +2.85000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H101OOH4-5O2<=>C6H9D15-3OOH+HO2 +3.60600000E+009 +1.13000000E+000 +3.06000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H101OOH4-6O2<=>C6H9D15-3OOH+HO2 +3.87000000E+007 +1.58000000E+000 +2.85000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H101OOH3-6O2 <=> C6H9-AOOH + HO2 # Reaction 6138 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-5O2 <=> C6H9-AOOH + HO2 # Reaction 6139 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH4-6O2 <=> C6H9-AOOH + HO2 # Reaction 6140 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH5-3O2 <=> C6H9D13-5OOH + HO2 # Reaction 6141 rate-constant: {A: 2.74e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH5-4O2 <=> C6H9D13-5OOH + HO2 # Reaction 6142 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H101OOH6-3O2 <=> C6H9D13-6OOH + HO2 # Reaction 6143 rate-constant: {A: 2.74e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C6H101OOH6-4O2 <=> C6H9D13-6OOH + HO2 # Reaction 6144 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C6H101OOH6-4O2 <=> C6H9D14-6OOH + HO2 # Reaction 6145 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH6-5O2 <=> C6H9D14-6OOH + HO2 # Reaction 6146 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH4-5O2 => NC6D2KET45 + OH # Reaction 6147 rate-constant: {A: 5.05e-06, b: 4.562, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH4-6O2 => NC6D2KET46 + OH # Reaction 6148 rate-constant: {A: 5.6e+04, b: 2.005, Ea: 1.2132e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-4O2 => NC6D2KET54 + OH # Reaction 6149 rate-constant: {A: 3.88e-05, b: 4.565, Ea: 2.24e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH5-6O2 => NC6D2KET56 + OH # Reaction 6150 rate-constant: {A: 4.78e+07, b: 1.36, Ea: 2.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-4O2 => NC6D2KET64 + OH # Reaction 6151 rate-constant: {A: 1160.0, b: 2.245, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H102OOH6-5O2 => NC6D2KET65 + OH # Reaction 6152 rate-constant: {A: 4.34e+06, b: 1.73, Ea: 3.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH2-1O2 => NC6D3KET21 + OH # Reaction 6153 rate-constant: {A: 49.1, b: 2.655, Ea: 1.8227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H103OOH1-2O2 => NC6D3KET12 + OH # Reaction 6154 rate-constant: {A: 7.27e-05, b: 4.539, Ea: 2.44e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H101OOH3-4O2 <=> NC6D1KET34 + OH # Reaction 6155 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH3-5O2 <=> NC6D1KET35 + OH # Reaction 6156 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH3-6O2 <=> NC6D1KET36 + OH # Reaction 6157 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH4-3O2 <=> NC6D1KET43 + OH # Reaction 6158 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH4-5O2 <=> NC6D1KET45 + OH # Reaction 6159 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH4-6O2 <=> NC6D1KET46 + OH # Reaction 6160 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH5-3O2 <=> NC6D1KET53 + OH # Reaction 6161 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH5-4O2 <=> NC6D1KET54 + OH # Reaction 6162 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH5-6O2 <=> NC6D1KET56 + OH # Reaction 6163 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH6-3O2 <=> NC6D1KET63 + OH # Reaction 6164 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH6-4O2 <=> NC6D1KET64 + OH # Reaction 6165 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C6H101OOH6-5O2 <=> NC6D1KET65 + OH # Reaction 6166 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: NC6D1KET34 => NC6D1KET34O + OH # Reaction 6167 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET34O => C2H3CO + C2H5CHO # Reaction 6168 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET35 => NC6D1KET35O + OH # Reaction 6169 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET35O => C2H3 + CH2CO + CH3CHO # Reaction 6170 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET36 => NC6D1KET36O + OH # Reaction 6171 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET36O => C2H4 + CH2O + C2H3CO # Reaction 6172 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET43 => NC6D1KET43O + OH # Reaction 6173 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET43O => C2H3CHO + C2H5CO # Reaction 6174 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET45 => NC6D1KET45O + OH # Reaction 6175 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET45O => C3H5-A + CO + CH3CHO # Reaction 6176 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET46 => NC6D1KET46O + OH # Reaction 6177 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET46O => C3H5-A + CH2O + CH2CO # Reaction 6178 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET53 => NC6D1KET53O + OH # Reaction 6179 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET53O => C2H3CHO + CH3COCH2 # Reaction 6180 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET54 => NC6D1KET54O + OH # Reaction 6181 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET54O => AC3H5CHO + CH3CO # Reaction 6182 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET56 => NC6D1KET56O + OH # Reaction 6183 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET56O => C3H5-A + CH2CO + CH2O # Reaction 6184 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET63 => NC6D1KET63O + OH # Reaction 6185 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET63O => C2H3CHO + CH2CH2CHO # Reaction 6186 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET64 => NC6D1KET64O + OH # Reaction 6187 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET64O => AC3H5CHO + CH3CO # Reaction 6188 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET65 => NC6D1KET65O + OH # Reaction 6189 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D1KET65O => C4H7CHO-4 + HCO # Reaction 6190 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D2KET45 => OH + C3H5-T + CO + CH3CHO # Reaction 6191 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D2KET46 => OH + C3H5-T + CH2CO + CH2O # Reaction 6192 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D2KET54 => OH + CH2CHO + C2H3COCH3 # Reaction 6193 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D2KET56 => OH + C3H5-T + CH2O + CH2CO # Reaction 6194 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D2KET64 => OH + CH2CHO + C2H3COCH3 # Reaction 6195 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D2KET65 => OH + C4H71-3 + CO + CH2O # Reaction 6196 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D3KET12 => OH + HCO + C4H7CHO-3 # Reaction 6197 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6D3KET21 => OH + C4H71-4 + CO + CH2O # Reaction 6198 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCJVO + H <=> OVCCCVO # Reaction 6199 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHO + HCO <=> OVCCCVO # Reaction 6200 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCVO + O2 <=> OVCCCJVO + HO2 # Reaction 6201 rate-constant: {A: 1.8e+16, b: 0.0, Ea: 4.3844e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCVO + H <=> OVCCCJVO + H2 # Reaction 6202 rate-constant: {A: 2.62e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCVO + O <=> OVCCCJVO + OH # Reaction 6203 rate-constant: {A: 1.19e+13, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCVO + OH <=> OVCCCJVO + H2O # Reaction 6204 rate-constant: {A: 7.46e+04, b: 2.6, Ea: -2300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCVO + HO2 <=> OVCCCJVO + H2O2 # Reaction 6205 rate-constant: {A: 6.02e+12, b: 0.0, Ea: 1.1923e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OVCCCVO + CH3 <=> OVCCCJVO + CH4 # Reaction 6206 rate-constant: {A: 1.42e-03, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHO + CO <=> OVCCCJVO # Reaction 6207 rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4180.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-1D4O <=> C2H5CHO + C3H5-A # Reaction 6208 rate-constant: {A: 3.13e+19, b: -1.9, Ea: 1.067e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-1D5O <=> CH3CHO + C4H71-4 # Reaction 6209 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-1D6O <=> CH2O + C5H91-5 # Reaction 6210 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D5O <=> CH3CHO + C4H71-3 # Reaction 6211 rate-constant: {A: 3.13e+19, b: -1.9, Ea: 1.067e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-2D6O <=> CH2O + C5H92-5 # Reaction 6212 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H11-3D1O <=> CH2O + C5H91-3 # Reaction 6213 rate-constant: {A: 5.98e+15, b: -1.1, Ea: 9941.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11CHO + O2 <=> NC5H11CO + HO2 # Reaction 6214 rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H12-1C6H12-2\C6H12-3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC5H11CHO \MECHCOMMENTS: KPS, 22 / 07 / 2015: SHOULD WE INCLUDE PELUCCHI C3-C5 ALDEHYDES NOW, AND UPDATE AS FAR AS C6 / C7 BASED ON HIS RATE RULES> ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING - equation: NC5H11CHO + O <=> NC5H11CO + OH # Reaction 6215 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC5H11CHO + H <=> NC5H11CO + H2 # Reaction 6216 rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC5H11CHO + OH <=> NC5H11CO + H2O # Reaction 6217 rate-constant: {A: 3.37e+12, b: 0.0, Ea: -619.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC5H11CHO + HO2 <=> NC5H11CO + H2O2 # Reaction 6218 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC5H11CHO + CH3 <=> NC5H11CO + CH4 # Reaction 6219 rate-constant: {A: 7.08e-04, b: 4.58, Ea: 1966.0} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC5H11CHO + CH3O2 <=> NC5H11CO + CH3O2H # Reaction 6220 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING' - equation: NC5H11CHO + OH <=> NC5H10CHO-1 + H2O # Reaction 6221 rate-constant: {A: 552.0, b: 3.12, Ea: -1176.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + HO2 <=> NC5H10CHO-1 + H2O2 # Reaction 6222 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + CH3O2 <=> NC5H10CHO-1 + CH3O2H # Reaction 6223 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + OH <=> NC5H10CHO-2 + H2O # Reaction 6224 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + HO2 <=> NC5H10CHO-2 + H2O2 # Reaction 6225 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + CH3O2 <=> NC5H10CHO-2 + CH3O2H # Reaction 6226 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + OH <=> NC5H10CHO-3 + H2O # Reaction 6227 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + HO2 <=> NC5H10CHO-3 + H2O2 # Reaction 6228 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + CH3O2 <=> NC5H10CHO-3 + CH3O2H # Reaction 6229 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + OH <=> NC5H10CHO-4 + H2O # Reaction 6230 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + HO2 <=> NC5H10CHO-4 + H2O2 # Reaction 6231 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + CH3O2 <=> NC5H10CHO-4 + CH3O2H # Reaction 6232 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + OH <=> NC5H10CHO-5 + H2O # Reaction 6233 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + HO2 <=> NC5H10CHO-5 + H2O2 # Reaction 6234 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CHO + CH3O2 <=> NC5H10CHO-5 + CH3O2H # Reaction 6235 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H11CO <=> C5H11-1 + CO # Reaction 6236 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C2H3CHO + NC3H7 <=> NC5H10CHO-1 # Reaction 6237 rate-constant: {A: 1.23e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: HCO + C5H10-1 <=> NC5H10CHO-2 # Reaction 6238 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H10CHO-3 <=> CH2CHO + C4H8-1 # Reaction 6239 rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.197e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H10CHO-4 <=> CH2CH2CHO + C3H6 # Reaction 6240 rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.197e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: NC5H10CHO-5 <=> C3H6CHO-3 + C2H4 # Reaction 6241 rate-constant: {A: 7.4e+11, b: 0.0, Ea: 2.197e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !ABS_C3H6CHO-1 / C3H6CHO-3' - equation: C6H10D13 <=> C4H71-1 + C2H3 # Reaction 6242 rate-constant: {A: 2.5e+16, b: 0.0, Ea: 1.17987e+05} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC5H11CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H10D13C6H10D14\C6H10D24 \MECHCOMMENTS: KPS, 22 / 07 / 2015: REACTIONS MOVED FROM "OTHER DECOMPOSITIONS" PART OF KWS C6 / C7 MECHANISM ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H10D13 <=> C4H5-N + C2H5 # Reaction 6243 rate-constant: {A: 2.5e+16, b: 0.0, Ea: 1.03887e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 <=> CVCCJCVC + CH3 # Reaction 6244 rate-constant: {A: 2.5e+16, b: 0.0, Ea: 7.1687e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + H <=> C6H111-3 # Reaction 6245 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + H <=> C6H113-1 # Reaction 6246 rate-constant: {A: 4.25e+11, b: 0.5, Ea: 1230.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + H <=> C6H112-4 # Reaction 6247 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + O => C5H91-3 + HCO # Reaction 6248 rate-constant: {A: 2.0e+11, b: 0.0, Ea: -1050.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + OH => C5H91-3 + CH2O # Reaction 6249 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + O2 <=> CVCCJCVCC + HO2 # Reaction 6250 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C6H10D13 + H <=> CVCCJCVCC + H2 # Reaction 6251 rate-constant: {A: 3.399e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + O <=> CVCCJCVCC + OH # Reaction 6252 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C6H10D13 + OH <=> CVCCJCVCC + H2O # Reaction 6253 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D13 + HO2 <=> CVCCJCVCC + H2O2 # Reaction 6254 rate-constant: {A: 0.172, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C6H10D13 + CH3 <=> CVCCJCVCC + CH4 # Reaction 6255 rate-constant: {A: 899.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVCC + HO2 <=> CVCCVCCOJC + OH # Reaction 6256 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: CVCCVCCOJC <=> CH3CHO + C4H5-N # Reaction 6257 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 <=> C4H71-3 + C2H3 # Reaction 6258 rate-constant: {A: 2.5e+16, b: 0.0, Ea: 8.8587e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 <=> C3H5-A + C3H5-S # Reaction 6259 rate-constant: {A: 2.5e+16, b: 0.0, Ea: 8.8587e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 <=> C5H7-14-1 + CH3 # Reaction 6260 rate-constant: {A: 2.5e+16, b: 0.0, Ea: 1.04087e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + H <=> C6H111-4 # Reaction 6261 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + H <=> C6H111-5 # Reaction 6262 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + H <=> C6H112-5 # Reaction 6263 rate-constant: {A: 4.25e+11, b: 0.5, Ea: 1230.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + H <=> C6H112-6 # Reaction 6264 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + O => C5H92-5 + HCO # Reaction 6265 rate-constant: {A: 2.0e+11, b: 0.0, Ea: -1050.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + OH => C5H92-5 + CH2O # Reaction 6266 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + O2 <=> CVCCJCVCC + HO2 # Reaction 6267 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C6H10D14 + H <=> CVCCJCVCC + H2 # Reaction 6268 rate-constant: {A: 3.399e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + O <=> CVCCJCVCC + OH # Reaction 6269 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C6H10D14 + OH <=> CVCCJCVCC + H2O # Reaction 6270 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D14 + HO2 <=> CVCCJCVCC + H2O2 # Reaction 6271 rate-constant: {A: 0.172, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C6H10D14 + CH3 <=> CVCCJCVCC + CH4 # Reaction 6272 rate-constant: {A: 899.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVCC + HO2 <=> CVCCOJCVCC + OH # Reaction 6273 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: CVCCOJCVCC <=> C2H3CHO + C3H5-A # Reaction 6274 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D24 <=> P13DE1J + CH3 # Reaction 6275 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.76e+78, b: -18.72, Ea: 1.2985e+05} - {P: 0.01 atm, A: 3.38e+59, b: -13.61, Ea: 1.1329e+05} - {P: 0.1 atm, A: 1.75e+77, b: -17.89, Ea: 1.3154e+05} - {P: 0.1 atm, A: 4.0e+60, b: -13.66, Ea: 1.1489e+05} - {P: 1.0 atm, A: 1.16e+76, b: -17.17, Ea: 1.3443e+05} - {P: 1.0 atm, A: 1.34e+55, b: -11.79, Ea: 1.1384e+05} - {P: 10.0 atm, A: 1.62e+72, b: -15.75, Ea: 1.3596e+05} - {P: 10.0 atm, A: 2.12e+47, b: -9.27, Ea: 1.1151e+05} - {P: 100.0 atm, A: 4.3e+64, b: -13.37, Ea: 1.3454e+05} - {P: 100.0 atm, A: 1.46e+39, b: -6.7, Ea: 1.0874e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D24 <=> C3H5-S + C3H5-S # Reaction 6276 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 2.34e+74, b: -17.69, Ea: 1.408e+05} - {P: 0.0789 atm, A: 2.29e+74, b: -17.51, Ea: 1.421e+05} - {P: 0.158 atm, A: 4.37e+73, b: -17.13, Ea: 1.429e+05} - {P: 0.316 atm, A: 1.35e+72, b: -16.55, Ea: 1.434e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D24 + H <=> C6H112-5 # Reaction 6277 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H10D24 + H <=> C6H112-4 # Reaction 6278 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H2 + C3H5-S <=> P13DE1J # Reaction 6279 rate-constant: {A: 3.19e+10, b: 0.0, Ea: 6955.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-A + C3H5-A (+M) <=> C6H101-5 (+M) # Reaction 6280 type: falloff low-P-rate-constant: {A: 1.03e+67, b: -15.4, Ea: 103.0} high-P-rate-constant: {A: 2.58e+13, b: -0.12, Ea: -310.0} Troe: {A: 100.0, T3: 1.0e-30, T1: 100.0, T2: 2100.0} efficiencies: {AR: 0.7, CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H10D13C6H10D14\C6H10D24 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H10-15 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: sp !\Ref: fitt !\Comment: WARNING - equation: C6H101-5 + H <=> C6H9-A + H2 # Reaction 6281 rate-constant: {A: 6.752e+05, b: 2.36, Ea: 207.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C6H101-5 + O2 <=> C6H9-A + HO2 # Reaction 6282 rate-constant: {A: 4.0e+14, b: 0.0, Ea: 3.889e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C6H101-5 + O <=> C6H9-A + OH # Reaction 6283 rate-constant: {A: 1.32e+06, b: 2.43, Ea: 1210.0} note: '\Author: SP !\Ref: LLNL !\Comment: WARNING' - equation: C6H101-5 + OH <=> C6H9-A + H2O # Reaction 6284 rate-constant: {A: 4.04e+06, b: 2.2, Ea: -437.0} note: '\Author: SP !\Ref: LLNL !\Comment: WARNING' - equation: C6H101-5 + CH3 <=> C6H9-A + CH4 # Reaction 6285 rate-constant: {A: 7.38, b: 3.31, Ea: 4002.0} note: '\Author: SP !\Ref: LLNL !\Comment: WARNING' - equation: C6H101-5 + HO2 <=> C6H9-A + H2O2 # Reaction 6286 rate-constant: {A: 1.56, b: 3.97, Ea: 1.1702e+04} note: '\Author: SP !\Ref: LLNL !A*2 FROM C4H8-1+HO2 !\Comment: WARNING' - equation: C6H101-5 + H => C3H4-A + C3H5-A + H2 # Reaction 6287 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C6H101-5 + H <=> C3H5-A + C3H6 # Reaction 6288 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: O2 + ETES1 => HO2 + C2H3COCH3 + C2H3 # Reaction 6289 rate-constant: {A: 2.04e+07, b: 2.0, Ea: 4.0722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + ETES1 => H2 + C2H3COCH3 + C2H3 # Reaction 6290 rate-constant: {A: 2.57e+07, b: 2.0, Ea: 3951.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OH + ETES1 => H2O + C2H3COCH3 + C2H3 # Reaction 6291 rate-constant: {A: 4.79e+06, b: 2.0, Ea: -2260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O + ETES1 => OH + C2H3COCH3 + C2H3 # Reaction 6292 rate-constant: {A: 1.62e+07, b: 2.0, Ea: 2580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + ETES1 => H2O2 + C2H3COCH3 + C2H3 # Reaction 6293 rate-constant: {A: 6.46e+05, b: 2.0, Ea: 1.1888e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + ETES1 => CH2O + C2H3COCH3 + C2H3 # Reaction 6294 rate-constant: {A: 1.52e+06, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + ETES1 => CH4 + C2H3COCH3 + C2H3 # Reaction 6295 rate-constant: {A: 4.68e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + ETES1 => C2H6 + C2H3COCH3 + C2H3 # Reaction 6296 rate-constant: {A: 2.76e+05, b: 2.0, Ea: 7658.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + ETES1 => CH3OH + C2H3COCH3 + C2H3 # Reaction 6297 rate-constant: {A: 5.14e+05, b: 2.0, Ea: 1584.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O2 + ETES1 => CH3O2H + C2H3COCH3 + C2H3 # Reaction 6298 rate-constant: {A: 9.13e+05, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + MVOX => HO2 + C2H3COCH3 + C2H3 # Reaction 6299 rate-constant: {A: 2.04e+07, b: 2.0, Ea: 4.0722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + MVOX => H2 + C2H3COCH3 + C2H3 # Reaction 6300 rate-constant: {A: 2.57e+07, b: 2.0, Ea: 3951.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OH + MVOX => H2O + C2H3COCH3 + C2H3 # Reaction 6301 rate-constant: {A: 4.79e+06, b: 2.0, Ea: -2260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O + MVOX => OH + C2H3COCH3 + C2H3 # Reaction 6302 rate-constant: {A: 1.62e+07, b: 2.0, Ea: 2580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + MVOX => H2O2 + C2H3COCH3 + C2H3 # Reaction 6303 rate-constant: {A: 6.46e+05, b: 2.0, Ea: 1.1888e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + MVOX => CH2O + C2H3COCH3 + C2H3 # Reaction 6304 rate-constant: {A: 1.52e+06, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + MVOX => CH4 + C2H3COCH3 + C2H3 # Reaction 6305 rate-constant: {A: 4.68e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + MVOX => C2H6 + C2H3COCH3 + C2H3 # Reaction 6306 rate-constant: {A: 2.76e+05, b: 2.0, Ea: 7658.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O2 + MVOX => CH3O2H + C2H3COCH3 + C2H3 # Reaction 6307 rate-constant: {A: 9.13e+05, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + MVOX => C2H4 + C2H3COCH3 + C2H3 # Reaction 6308 rate-constant: {A: 8.14e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + MVOX => CH3OH + C2H3COCH3 + C2H3 # Reaction 6309 rate-constant: {A: 5.14e+05, b: 2.0, Ea: 1584.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + VTHF => HO2 + C2H3COCH3 + C2H3 # Reaction 6310 rate-constant: {A: 2.04e+07, b: 2.0, Ea: 4.0722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + VTHF => H2 + C2H3COCH3 + C2H3 # Reaction 6311 rate-constant: {A: 2.57e+07, b: 2.0, Ea: 3951.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OH + VTHF => H2O + C2H3COCH3 + C2H3 # Reaction 6312 rate-constant: {A: 4.79e+06, b: 2.0, Ea: -2260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O + VTHF => OH + C2H3COCH3 + C2H3 # Reaction 6313 rate-constant: {A: 1.62e+07, b: 2.0, Ea: 2580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + VTHF => H2O2 + C2H3COCH3 + C2H3 # Reaction 6314 rate-constant: {A: 6.46e+05, b: 2.0, Ea: 1.1888e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + VTHF => CH2O + C2H3COCH3 + C2H3 # Reaction 6315 rate-constant: {A: 1.52e+06, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + VTHF => CH4 + C2H3COCH3 + C2H3 # Reaction 6316 rate-constant: {A: 4.68e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + VTHF => C2H6 + C2H3COCH3 + C2H3 # Reaction 6317 rate-constant: {A: 2.76e+05, b: 2.0, Ea: 7658.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + VTHF => CH3OH + C2H3COCH3 + C2H3 # Reaction 6318 rate-constant: {A: 5.14e+05, b: 2.0, Ea: 1584.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O2 + VTHF => CH3O2H + C2H3COCH3 + C2H3 # Reaction 6319 rate-constant: {A: 9.13e+05, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + VTHF => C2H4 + C2H3COCH3 + C2H3 # Reaction 6320 rate-constant: {A: 8.14e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O2 + EDHF => HO2 + C2H3COCH3 + C2H3 # Reaction 6321 rate-constant: {A: 2.04e+07, b: 2.0, Ea: 4.0722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + EDHF => H2 + C2H3COCH3 + C2H3 # Reaction 6322 rate-constant: {A: 2.57e+07, b: 2.0, Ea: 3951.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OH + EDHF => H2O + C2H3COCH3 + C2H3 # Reaction 6323 rate-constant: {A: 4.79e+06, b: 2.0, Ea: -2260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: O + EDHF => OH + C2H3COCH3 + C2H3 # Reaction 6324 rate-constant: {A: 1.62e+07, b: 2.0, Ea: 2580.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HO2 + EDHF => H2O2 + C2H3COCH3 + C2H3 # Reaction 6325 rate-constant: {A: 6.46e+05, b: 2.0, Ea: 1.1888e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + EDHF => CH2O + C2H3COCH3 + C2H3 # Reaction 6326 rate-constant: {A: 1.52e+06, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + EDHF => CH4 + C2H3COCH3 + C2H3 # Reaction 6327 rate-constant: {A: 4.68e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + EDHF => C2H6 + C2H3COCH3 + C2H3 # Reaction 6328 rate-constant: {A: 2.76e+05, b: 2.0, Ea: 7658.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + EDHF => C2H4 + C2H3COCH3 + C2H3 # Reaction 6329 rate-constant: {A: 8.14e+05, b: 2.0, Ea: 4871.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O2 + EDHF => CH3O2H + C2H3COCH3 + C2H3 # Reaction 6330 rate-constant: {A: 9.13e+05, b: 2.0, Ea: 1.236e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + EDHF => CH3OH + C2H3COCH3 + C2H3 # Reaction 6331 rate-constant: {A: 5.14e+05, b: 2.0, Ea: 1584.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H9-A + HO2 => C3H5-A + C2H3CHO + OH # Reaction 6332 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H9-A + HO2 <=> C6H9-AOOH # Reaction 6333 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H9-AOOH => C3H5-A + C2H3CHO + OH # Reaction 6334 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + H <=> IC6 # Reaction 6335 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + H <=> IC6 # Reaction 6336 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + H <=> IC6 # Reaction 6337 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + H <=> IC6 # Reaction 6338 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + H <=> IC6 # Reaction 6339 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 + CH3 <=> IC6 # Reaction 6340 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7 + IC3H7 <=> IC6 # Reaction 6341 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9 + C2H5 <=> IC6 # Reaction 6342 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H11 + CH3 <=> IC6 # Reaction 6343 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + H <=> IC6-1 + H2 # Reaction 6344 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + H <=> IC6-2 + H2 # Reaction 6345 rate-constant: {A: 6.02e+05, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + H <=> IC6-3 + H2 # Reaction 6346 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + H <=> IC6-4 + H2 # Reaction 6347 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + H <=> IC6-5 + H2 # Reaction 6348 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O <=> IC6-1 + OH # Reaction 6349 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O <=> IC6-2 + OH # Reaction 6350 rate-constant: {A: 3.97e+05, b: 2.401, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O <=> IC6-3 + OH # Reaction 6351 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O <=> IC6-4 + OH # Reaction 6352 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O <=> IC6-5 + OH # Reaction 6353 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + OH <=> IC6-1 + H2O # Reaction 6354 rate-constant: {A: 3.35e+06, b: 2.078, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + OH <=> IC6-2 + H2O # Reaction 6355 rate-constant: {A: 7.0e+10, b: 0.576, Ea: -69.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + OH <=> IC6-3 + H2O # Reaction 6356 rate-constant: {A: 5.62e+11, b: 0.32, Ea: 846.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + OH <=> IC6-4 + H2O # Reaction 6357 rate-constant: {A: 7.051e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + OH <=> IC6-5 + H2O # Reaction 6358 rate-constant: {A: 1.365e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3 <=> IC6-1 + CH4 # Reaction 6359 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3 <=> IC6-2 + CH4 # Reaction 6360 rate-constant: {A: 6.01e-10, b: 6.36, Ea: 893.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3 <=> IC6-3 + CH4 # Reaction 6361 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3 <=> IC6-4 + CH4 # Reaction 6362 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3 <=> IC6-5 + CH4 # Reaction 6363 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + HO2 <=> IC6-1 + H2O2 # Reaction 6364 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + HO2 <=> IC6-2 + H2O2 # Reaction 6365 rate-constant: {A: 650.0, b: 3.01, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + HO2 <=> IC6-3 + H2O2 # Reaction 6366 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + HO2 <=> IC6-4 + H2O2 # Reaction 6367 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + HO2 <=> IC6-5 + H2O2 # Reaction 6368 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O2 <=> IC6-1 + CH3O2H # Reaction 6369 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O2 <=> IC6-2 + CH3O2H # Reaction 6370 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O2 <=> IC6-3 + CH3O2H # Reaction 6371 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O2 <=> IC6-4 + CH3O2H # Reaction 6372 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O2 <=> IC6-5 + CH3O2H # Reaction 6373 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O <=> IC6-1 + CH3OH # Reaction 6374 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O <=> IC6-2 + CH3OH # Reaction 6375 rate-constant: {A: 1.9e+10, b: 0.0, Ea: 2800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O <=> IC6-3 + CH3OH # Reaction 6376 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O <=> IC6-4 + CH3OH # Reaction 6377 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + CH3O <=> IC6-5 + CH3OH # Reaction 6378 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2 <=> IC6-1 + HO2 # Reaction 6379 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2 <=> IC6-2 + HO2 # Reaction 6380 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2 <=> IC6-3 + HO2 # Reaction 6381 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2 <=> IC6-4 + HO2 # Reaction 6382 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2 <=> IC6-5 + HO2 # Reaction 6383 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H5 <=> IC6-1 + C2H6 # Reaction 6384 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H5 <=> IC6-2 + C2H6 # Reaction 6385 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H5 <=> IC6-3 + C2H6 # Reaction 6386 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H5 <=> IC6-4 + C2H6 # Reaction 6387 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H5 <=> IC6-5 + C2H6 # Reaction 6388 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H3 <=> IC6-1 + C2H4 # Reaction 6389 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H3 <=> IC6-2 + C2H4 # Reaction 6390 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.43e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H3 <=> IC6-3 + C2H4 # Reaction 6391 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H3 <=> IC6-4 + C2H4 # Reaction 6392 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + C2H3 <=> IC6-5 + C2H4 # Reaction 6393 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2CHO <=> IC6-1 + HO2CHO # Reaction 6394 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2CHO <=> IC6-2 + HO2CHO # Reaction 6395 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2CHO <=> IC6-3 + HO2CHO # Reaction 6396 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2CHO <=> IC6-4 + HO2CHO # Reaction 6397 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6 + O2CHO <=> IC6-5 + HO2CHO # Reaction 6398 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 <=> C3H6 + NC3H7 # Reaction 6399 rate-constant: {A: 3.749e+15, b: -0.61, Ea: 2.97123e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 <=> C5H10-1 + CH3 # Reaction 6400 rate-constant: {A: 1.234e+13, b: 0.35, Ea: 3.10782e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 <=> IC4H8 + C2H5 # Reaction 6401 rate-constant: {A: 1.051e+13, b: 0.12, Ea: 2.76268e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 <=> C5H10-2 + CH3 # Reaction 6402 rate-constant: {A: 5.288e+12, b: 0.37, Ea: 3.11294e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 <=> CC5H10 + CH3 # Reaction 6403 rate-constant: {A: 2.164e+10, b: 1.11, Ea: 2.98996e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 <=> C3H6 + IC3H7 # Reaction 6404 rate-constant: {A: 8.108e+14, b: -0.35, Ea: 2.69538e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 <=> IC4H9 + C2H4 # Reaction 6405 rate-constant: {A: 2.018e+14, b: -0.23, Ea: 2.97273e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + O2 <=> IC6D1 + HO2 # Reaction 6406 rate-constant: {A: 4.024, b: 3.32, Ea: 1.0857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + O2 <=> IC6D1 + HO2 # Reaction 6407 rate-constant: {A: 52.89, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + O2 <=> IC6D2 + HO2 # Reaction 6408 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + O2 <=> IC6D2 + HO2 # Reaction 6409 rate-constant: {A: 4.024, b: 3.32, Ea: 1.0857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + O2 <=> IC6D3 + HO2 # Reaction 6410 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + O2 <=> IC6D3 + HO2 # Reaction 6411 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + O2 <=> IC6D4 + HO2 # Reaction 6412 rate-constant: {A: 26.45, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + O2 <=> IC6D4 + HO2 # Reaction 6413 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 <=> IC6-4 # Reaction 6414 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 <=> IC6-5 # Reaction 6415 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 1.41e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 <=> IC6-5 # Reaction 6416 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 2.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> IC6D1-1A + H2O # Reaction 6417 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> IC6D1-3 + H2O # Reaction 6418 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> IC6D1-4 + H2O # Reaction 6419 rate-constant: {A: 7.051e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> IC6D1-5 + H2O # Reaction 6420 rate-constant: {A: 1.365e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> IC6D1-3 + H2O # Reaction 6421 rate-constant: {A: 6.24e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> IC6D3-2 + H2O # Reaction 6422 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> IC6D2-5 + H2O # Reaction 6423 rate-constant: {A: 1.365e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> IC6D3-1 + H2O # Reaction 6424 rate-constant: {A: 3.35e+06, b: 2.078, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> IC6D3-2 + H2O # Reaction 6425 rate-constant: {A: 614.0, b: 3.2, Ea: -3500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> IC6D4-3 + H2O # Reaction 6426 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> IC6D4-1 + H2O # Reaction 6427 rate-constant: {A: 3.35e+06, b: 2.078, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> IC6D4-2 + H2O # Reaction 6428 rate-constant: {A: 7.0e+10, b: 0.576, Ea: -69.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> IC6D4-3 + H2O # Reaction 6429 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + H <=> IC6D1-1A + H2 # Reaction 6430 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + H <=> IC6D1-3 + H2 # Reaction 6431 rate-constant: {A: 3.38e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + H <=> IC6D1-4 + H2 # Reaction 6432 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + H <=> IC6D1-5 + H2 # Reaction 6433 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + H <=> IC6D1-3 + H2 # Reaction 6434 rate-constant: {A: 3.46e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + H <=> IC6D3-2 + H2 # Reaction 6435 rate-constant: {A: 3.38e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + H <=> IC6D2-5 + H2 # Reaction 6436 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + H <=> IC6D3-1 + H2 # Reaction 6437 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + H <=> IC6D3-2 + H2 # Reaction 6438 rate-constant: {A: 2.65e+06, b: 2.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + H <=> IC6D4-3 + H2 # Reaction 6439 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + H <=> IC6D4-1 + H2 # Reaction 6440 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + H <=> IC6D4-2 + H2 # Reaction 6441 rate-constant: {A: 6.02e+05, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + H <=> IC6D4-3 + H2 # Reaction 6442 rate-constant: {A: 3.38e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O <=> IC6D1-1A + OH # Reaction 6443 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O <=> IC6D1-3 + OH # Reaction 6444 rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O <=> IC6D1-4 + OH # Reaction 6445 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O <=> IC6D1-5 + OH # Reaction 6446 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O <=> IC6D1-3 + OH # Reaction 6447 rate-constant: {A: 8.82e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O <=> IC6D3-2 + OH # Reaction 6448 rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O <=> IC6D2-5 + OH # Reaction 6449 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O <=> IC6D3-1 + OH # Reaction 6450 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O <=> IC6D3-2 + OH # Reaction 6451 rate-constant: {A: 3.3e+05, b: 2.43, Ea: -790.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O <=> IC6D4-3 + OH # Reaction 6452 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O <=> IC6D4-1 + OH # Reaction 6453 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O <=> IC6D4-2 + OH # Reaction 6454 rate-constant: {A: 3.97e+05, b: 2.401, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O <=> IC6D4-3 + OH # Reaction 6455 rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2 <=> IC6D1-1A + HO2 # Reaction 6456 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2 <=> IC6D1-3 + HO2 # Reaction 6457 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2 <=> IC6D1-4 + HO2 # Reaction 6458 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2 <=> IC6D1-5 + HO2 # Reaction 6459 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O2 <=> IC6D1-3 + HO2 # Reaction 6460 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O2 <=> IC6D3-2 + HO2 # Reaction 6461 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O2 <=> IC6D2-5 + HO2 # Reaction 6462 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O2 <=> IC6D3-1 + HO2 # Reaction 6463 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O2 <=> IC6D3-2 + HO2 # Reaction 6464 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 3.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O2 <=> IC6D4-3 + HO2 # Reaction 6465 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O2 <=> IC6D4-1 + HO2 # Reaction 6466 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O2 <=> IC6D4-2 + HO2 # Reaction 6467 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O2 <=> IC6D4-3 + HO2 # Reaction 6468 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + HO2 <=> IC6D1-1A + H2O2 # Reaction 6469 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + HO2 <=> IC6D1-3 + H2O2 # Reaction 6470 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + HO2 <=> IC6D1-4 + H2O2 # Reaction 6471 rate-constant: {A: 94.8, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + HO2 <=> IC6D1-5 + H2O2 # Reaction 6472 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + HO2 <=> IC6D1-3 + H2O2 # Reaction 6473 rate-constant: {A: 1.928e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + HO2 <=> IC6D3-2 + H2O2 # Reaction 6474 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + HO2 <=> IC6D2-5 + H2O2 # Reaction 6475 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + HO2 <=> IC6D3-1 + H2O2 # Reaction 6476 rate-constant: {A: 40.8, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + HO2 <=> IC6D3-2 + H2O2 # Reaction 6477 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + HO2 <=> IC6D4-3 + H2O2 # Reaction 6478 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + HO2 <=> IC6D4-1 + H2O2 # Reaction 6479 rate-constant: {A: 40.8, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + HO2 <=> IC6D4-2 + H2O2 # Reaction 6480 rate-constant: {A: 650.0, b: 3.01, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + HO2 <=> IC6D4-3 + H2O2 # Reaction 6481 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3 <=> IC6D1-1A + CH4 # Reaction 6482 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3 <=> IC6D1-3 + CH4 # Reaction 6483 rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3 <=> IC6D1-4 + CH4 # Reaction 6484 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3 <=> IC6D1-5 + CH4 # Reaction 6485 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3 <=> IC6D1-3 + CH4 # Reaction 6486 rate-constant: {A: 4.42, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3 <=> IC6D3-2 + CH4 # Reaction 6487 rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3 <=> IC6D2-5 + CH4 # Reaction 6488 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3 <=> IC6D3-1 + CH4 # Reaction 6489 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3 <=> IC6D3-2 + CH4 # Reaction 6490 rate-constant: {A: 4.61, b: 3.1, Ea: 2330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3 <=> IC6D4-3 + CH4 # Reaction 6491 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3 <=> IC6D4-1 + CH4 # Reaction 6492 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3 <=> IC6D4-2 + CH4 # Reaction 6493 rate-constant: {A: 6.01e-10, b: 6.36, Ea: 893.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3 <=> IC6D4-3 + CH4 # Reaction 6494 rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O <=> IC6D1-1A + CH3OH # Reaction 6495 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O <=> IC6D1-3 + CH3OH # Reaction 6496 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O <=> IC6D1-4 + CH3OH # Reaction 6497 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O <=> IC6D1-5 + CH3OH # Reaction 6498 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3O <=> IC6D1-3 + CH3OH # Reaction 6499 rate-constant: {A: 180.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3O <=> IC6D3-2 + CH3OH # Reaction 6500 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3O <=> IC6D2-5 + CH3OH # Reaction 6501 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3O <=> IC6D3-1 + CH3OH # Reaction 6502 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3O <=> IC6D3-2 + CH3OH # Reaction 6503 rate-constant: {A: 10.0, b: 2.85, Ea: 5231.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3O <=> IC6D4-3 + CH3OH # Reaction 6504 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3O <=> IC6D4-1 + CH3OH # Reaction 6505 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3O <=> IC6D4-2 + CH3OH # Reaction 6506 rate-constant: {A: 1.9e+10, b: 0.0, Ea: 2800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3O <=> IC6D4-3 + CH3OH # Reaction 6507 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O2 <=> IC6D1-1A + CH3O2H # Reaction 6508 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O2 <=> IC6D1-3 + CH3O2H # Reaction 6509 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O2 <=> IC6D1-4 + CH3O2H # Reaction 6510 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + CH3O2 <=> IC6D1-5 + CH3O2H # Reaction 6511 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3O2 <=> IC6D1-3 + CH3O2H # Reaction 6512 rate-constant: {A: 1.928e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3O2 <=> IC6D3-2 + CH3O2H # Reaction 6513 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + CH3O2 <=> IC6D2-5 + CH3O2H # Reaction 6514 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3O2 <=> IC6D3-1 + CH3O2H # Reaction 6515 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3O2 <=> IC6D3-2 + CH3O2H # Reaction 6516 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + CH3O2 <=> IC6D4-3 + CH3O2H # Reaction 6517 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3O2 <=> IC6D4-1 + CH3O2H # Reaction 6518 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3O2 <=> IC6D4-2 + CH3O2H # Reaction 6519 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + CH3O2 <=> IC6D4-3 + CH3O2H # Reaction 6520 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2CHO <=> IC6D1-1A + HO2CHO # Reaction 6521 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2CHO <=> IC6D1-3 + HO2CHO # Reaction 6522 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2CHO <=> IC6D1-4 + HO2CHO # Reaction 6523 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + O2CHO <=> IC6D1-5 + HO2CHO # Reaction 6524 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O2CHO <=> IC6D1-3 + HO2CHO # Reaction 6525 rate-constant: {A: 1.928e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O2CHO <=> IC6D3-2 + HO2CHO # Reaction 6526 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + O2CHO <=> IC6D2-5 + HO2CHO # Reaction 6527 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O2CHO <=> IC6D3-1 + HO2CHO # Reaction 6528 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O2CHO <=> IC6D3-2 + HO2CHO # Reaction 6529 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + O2CHO <=> IC6D4-3 + HO2CHO # Reaction 6530 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O2CHO <=> IC6D4-1 + HO2CHO # Reaction 6531 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O2CHO <=> IC6D4-2 + HO2CHO # Reaction 6532 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + O2CHO <=> IC6D4-3 + HO2CHO # Reaction 6533 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 <=> IC6D1 + H # Reaction 6534 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 <=> IC6D1 + H # Reaction 6535 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 <=> IC6D2 + H # Reaction 6536 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 <=> IC6D2 + H # Reaction 6537 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 3.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 <=> IC6D3 + H # Reaction 6538 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 3.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 <=> IC6D3 + H # Reaction 6539 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 3.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 <=> IC6D4 + H # Reaction 6540 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 <=> IC6D4 + H # Reaction 6541 rate-constant: {A: 1.29e+13, b: 0.0, Ea: 3.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> CH2O + C5H11-2 # Reaction 6542 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> NC3H7COCH3 + CH3 # Reaction 6543 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> CH3COCH3 + NC3H7 # Reaction 6544 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> C2H5CHO + IC3H7 # Reaction 6545 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> IC3H7CHO + C2H5 # Reaction 6546 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> CH3CHO + IC4H9 # Reaction 6547 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> CH2O + DC5H11 # Reaction 6548 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> DC5H10O + CH3 # Reaction 6549 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> IC6OH1-2J # Reaction 6550 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 + OH <=> IC6OH2-1J # Reaction 6551 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> IC6OH2-3J # Reaction 6552 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 + OH <=> IC6OH3-2J # Reaction 6553 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> IC6OH3-4J # Reaction 6554 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3 + OH <=> IC6OH4-3J # Reaction 6555 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> IC6OH4-5J # Reaction 6556 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 + OH <=> IC6OH5-4J # Reaction 6557 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH1-2J + O2 <=> IC6OH1-2O2 # Reaction 6558 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH2-1J + O2 <=> IC6OH2-1O2 # Reaction 6559 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH2-3J + O2 <=> IC6OH2-3O2 # Reaction 6560 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH3-2J + O2 <=> IC6OH3-2O2 # Reaction 6561 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH3-4J + O2 <=> IC6OH3-4O2 # Reaction 6562 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH4-3J + O2 <=> IC6OH4-3O2 # Reaction 6563 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH4-5J + O2 <=> IC6OH4-5O2 # Reaction 6564 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH5-4J + O2 <=> IC6OH5-4O2 # Reaction 6565 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH1-2O2 => NC3H7COCH3 + CH2O + OH # Reaction 6566 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH2-1O2 => NC3H7COCH3 + CH2O + OH # Reaction 6567 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH2-3O2 => CH3COCH3 + C2H5CHO + OH # Reaction 6568 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH3-2O2 => CH3COCH3 + C2H5CHO + OH # Reaction 6569 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH3-4O2 => IC3H7CHO + CH3CHO + OH # Reaction 6570 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH4-3O2 => IC3H7CHO + CH3CHO + OH # Reaction 6571 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH4-5O2 => DC5H10O + CH2O + OH # Reaction 6572 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OH5-4O2 => DC5H10O + CH2O + OH # Reaction 6573 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1A <=> C3H4-A + NC3H7 # Reaction 6574 rate-constant: {A: 1.28e+28, b: -4.43, Ea: 7.24e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3 <=> B13DE2M + CH3 # Reaction 6575 rate-constant: {A: 7.17e+20, b: -2.49, Ea: 5.22e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-4 <=> C3H6 + C3H5-T # Reaction 6576 rate-constant: {A: 1.33e+22, b: -2.89, Ea: 5.37e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-5 <=> IC4H7 + C2H4 # Reaction 6577 rate-constant: {A: 4.96e+23, b: -3.55, Ea: 4.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2-5 <=> IC4H7-I1 + C2H4 # Reaction 6578 rate-constant: {A: 2.01e+17, b: -1.32, Ea: 4.33e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-1 <=> C5H81-3 + CH3 # Reaction 6579 rate-constant: {A: 2.46e+12, b: -0.04, Ea: 2.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2 <=> IC6D13 + H # Reaction 6580 rate-constant: {A: 2.19e+16, b: -0.52, Ea: 4.91e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-1 <=> C3H6 + C3H5-A # Reaction 6581 rate-constant: {A: 1.23e+18, b: -1.48, Ea: 1.72e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-2 <=> IC4H8 + C2H3 # Reaction 6582 rate-constant: {A: 8.22e+12, b: -0.26, Ea: 3.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3 <=> C5H81-3 + CH3 # Reaction 6583 rate-constant: {A: 1.5e+15, b: -0.48, Ea: 3.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1A + HO2 <=> IC6D1-1AO + OH # Reaction 6584 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3 + HO2 <=> IC6D1-3O + OH # Reaction 6585 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2 + HO2 <=> IC6D3-2O + OH # Reaction 6586 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3 + HO2 <=> IC6D4-3O + OH # Reaction 6587 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1A + HO2 <=> IC6D1-1AOOH # Reaction 6588 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3 + HO2 <=> IC6D1-3OOH # Reaction 6589 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2 + HO2 <=> IC6D3-2OOH # Reaction 6590 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3 + HO2 <=> IC6D4-3OOH # Reaction 6591 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1A + CH3O2 <=> IC6D1-1AO + CH3O # Reaction 6592 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3 + CH3O2 <=> IC6D1-3O + CH3O # Reaction 6593 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2 + CH3O2 <=> IC6D3-2O + CH3O # Reaction 6594 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3 + CH3O2 <=> IC6D4-3O + CH3O # Reaction 6595 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1A + C2H5O2 <=> IC6D1-1AO + C2H5O # Reaction 6596 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3 + C2H5O2 <=> IC6D1-3O + C2H5O # Reaction 6597 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2 + C2H5O2 <=> IC6D3-2O + C2H5O # Reaction 6598 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3 + C2H5O2 <=> IC6D4-3O + C2H5O # Reaction 6599 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3 + O2 <=> IC6D13 + HO2 # Reaction 6600 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-4 + O2 <=> IC6D13 + HO2 # Reaction 6601 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-4 + O2 <=> IC6D14 + HO2 # Reaction 6602 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-5 + O2 <=> IC6D14 + HO2 # Reaction 6603 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2-5 + O2 <=> IC6D24 + HO2 # Reaction 6604 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-1 + O2 <=> IC6D13 + HO2 # Reaction 6605 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2 + O2 <=> IC6D13 + HO2 # Reaction 6606 rate-constant: {A: 2.14, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-1 + O2 <=> IC6D14 + HO2 # Reaction 6607 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-2 + O2 <=> IC6D14 + HO2 # Reaction 6608 rate-constant: {A: 2.14, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-2 + O2 <=> IC6D24 + HO2 # Reaction 6609 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3 + O2 <=> IC6D24 + HO2 # Reaction 6610 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D14 + OH <=> IC6D14-1 + H2O # Reaction 6611 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D14 + OH <=> IC6D13-5R + H2O # Reaction 6612 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D14 + HO2 <=> IC6D14-1 + H2O2 # Reaction 6613 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D14 + HO2 <=> IC6D13-5R + H2O2 # Reaction 6614 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + C3H5-A <=> IC6D14-1 # Reaction 6615 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1AO => CH2O + C3H4-A + C2H5 # Reaction 6616 rate-constant: {A: 1.5e+15, b: -1.07, Ea: 3040.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3O <=> IC3H5CHO + C2H5 # Reaction 6617 rate-constant: {A: 3.24e+22, b: -2.59, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2O <=> NC52ONE-3 + CH3 # Reaction 6618 rate-constant: {A: 7.18e+17, b: -1.2, Ea: 2.84e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3O <=> C2H3CHO + IC3H7 # Reaction 6619 rate-constant: {A: 9.56e+16, b: -1.19, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-5 <=> IC6D1-1A # Reaction 6620 rate-constant: {A: 4.17e+11, b: 0.0, Ea: 2.64e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1 <=> IC4H7 + C2H5 # Reaction 6621 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2 <=> CC5H9-B + CH3 # Reaction 6622 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4 <=> C3H5-A + IC3H7 # Reaction 6623 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + O2 <=> IC6-1O2 # Reaction 6624 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + O2 <=> IC6-2O2 # Reaction 6625 rate-constant: {A: 9.752e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + O2 <=> IC6-3O2 # Reaction 6626 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + O2 <=> IC6-4O2 # Reaction 6627 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + O2 <=> IC6-5O2 # Reaction 6628 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + HO2 <=> IC6-1O + OH # Reaction 6629 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + HO2 <=> IC6-2O + OH # Reaction 6630 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + HO2 <=> IC6-3O + OH # Reaction 6631 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + HO2 <=> IC6-4O + OH # Reaction 6632 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + HO2 <=> IC6-5O + OH # Reaction 6633 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + CH3O2 <=> IC6-1O + CH3O # Reaction 6634 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + CH3O2 <=> IC6-2O + CH3O # Reaction 6635 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + CH3O2 <=> IC6-3O + CH3O # Reaction 6636 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + CH3O2 <=> IC6-4O + CH3O # Reaction 6637 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + CH3O2 <=> IC6-5O + CH3O # Reaction 6638 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + IC6-1O2 <=> IC6-1O + IC6-1O # Reaction 6639 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + IC6-1O2 <=> IC6-2O + IC6-1O # Reaction 6640 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + IC6-1O2 <=> IC6-3O + IC6-1O # Reaction 6641 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + IC6-1O2 <=> IC6-4O + IC6-1O # Reaction 6642 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + IC6-1O2 <=> IC6-5O + IC6-1O # Reaction 6643 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + IC6-2O2 <=> IC6-1O + IC6-2O # Reaction 6644 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + IC6-2O2 <=> IC6-2O + IC6-2O # Reaction 6645 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + IC6-2O2 <=> IC6-3O + IC6-2O # Reaction 6646 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + IC6-2O2 <=> IC6-4O + IC6-2O # Reaction 6647 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + IC6-2O2 <=> IC6-5O + IC6-2O # Reaction 6648 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + IC6-3O2 <=> IC6-1O + IC6-3O # Reaction 6649 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + IC6-3O2 <=> IC6-2O + IC6-3O # Reaction 6650 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + IC6-3O2 <=> IC6-3O + IC6-3O # Reaction 6651 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + IC6-3O2 <=> IC6-4O + IC6-3O # Reaction 6652 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + IC6-3O2 <=> IC6-5O + IC6-3O # Reaction 6653 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + IC6-4O2 <=> IC6-1O + IC6-4O # Reaction 6654 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + IC6-4O2 <=> IC6-2O + IC6-4O # Reaction 6655 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + IC6-4O2 <=> IC6-3O + IC6-4O # Reaction 6656 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + IC6-4O2 <=> IC6-4O + IC6-4O # Reaction 6657 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + IC6-4O2 <=> IC6-5O + IC6-4O # Reaction 6658 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1 + IC6-5O2 <=> IC6-1O + IC6-5O # Reaction 6659 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2 + IC6-5O2 <=> IC6-2O + IC6-5O # Reaction 6660 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3 + IC6-5O2 <=> IC6-3O + IC6-5O # Reaction 6661 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4 + IC6-5O2 <=> IC6-4O + IC6-5O # Reaction 6662 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5 + IC6-5O2 <=> IC6-5O + IC6-5O # Reaction 6663 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 <=> IC6OOH1-1A # Reaction 6664 rate-constant: {A: 3.566e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 <=> IC6OOH1-2 # Reaction 6665 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 <=> IC6OOH1-3 # Reaction 6666 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 <=> IC6OOH1-4 # Reaction 6667 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 <=> IC6OOH1-5 # Reaction 6668 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 <=> IC6OOH2-1 # Reaction 6669 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 <=> IC6OOH2-3 # Reaction 6670 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 <=> IC6OOH2-4 # Reaction 6671 rate-constant: {A: 3.517e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 <=> IC6OOH2-5 # Reaction 6672 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 <=> IC6OOH3-1 # Reaction 6673 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 <=> IC6OOH3-2 # Reaction 6674 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 <=> IC6OOH3-4 # Reaction 6675 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 <=> IC6OOH3-5 # Reaction 6676 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 <=> IC6OOH4-1 # Reaction 6677 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 <=> IC6OOH4-2 # Reaction 6678 rate-constant: {A: 6.154e+06, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 <=> IC6OOH4-3 # Reaction 6679 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 <=> IC6OOH4-5 # Reaction 6680 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 <=> IC6OOH5-1 # Reaction 6681 rate-constant: {A: 5.882e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 <=> IC6OOH5-2 # Reaction 6682 rate-constant: {A: 1.708e+06, b: 1.2, Ea: 1.38e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 <=> IC6OOH5-3 # Reaction 6683 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 <=> IC6OOH5-4 # Reaction 6684 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 <=> IC6D1 + HO2 # Reaction 6685 rate-constant: {A: 2.52e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 <=> IC6D1 + HO2 # Reaction 6686 rate-constant: {A: 3.68e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 <=> IC6D2 + HO2 # Reaction 6687 rate-constant: {A: 1.68e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 <=> IC6D2 + HO2 # Reaction 6688 rate-constant: {A: 7.0e+10, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 <=> IC6D3 + HO2 # Reaction 6689 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 <=> IC6D3 + HO2 # Reaction 6690 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 <=> IC6D4 + HO2 # Reaction 6691 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 <=> IC6D4 + HO2 # Reaction 6692 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + HO2 <=> IC6-1OOH + O2 # Reaction 6693 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + HO2 <=> IC6-2OOH + O2 # Reaction 6694 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + HO2 <=> IC6-3OOH + O2 # Reaction 6695 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + HO2 <=> IC6-4OOH + O2 # Reaction 6696 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + HO2 <=> IC6-5OOH + O2 # Reaction 6697 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + H2O2 <=> IC6-1OOH + HO2 # Reaction 6698 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + H2O2 <=> IC6-2OOH + HO2 # Reaction 6699 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + H2O2 <=> IC6-3OOH + HO2 # Reaction 6700 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + H2O2 <=> IC6-4OOH + HO2 # Reaction 6701 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + H2O2 <=> IC6-5OOH + HO2 # Reaction 6702 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + IC6 <=> IC6-1OOH + IC6-1 # Reaction 6703 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6 <=> IC6-2OOH + IC6-1 # Reaction 6704 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6 <=> IC6-3OOH + IC6-1 # Reaction 6705 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6 <=> IC6-4OOH + IC6-1 # Reaction 6706 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6 <=> IC6-5OOH + IC6-1 # Reaction 6707 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + IC6 <=> IC6-1OOH + IC6-2 # Reaction 6708 rate-constant: {A: 2.02e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6 <=> IC6-2OOH + IC6-2 # Reaction 6709 rate-constant: {A: 2.02e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6 <=> IC6-3OOH + IC6-2 # Reaction 6710 rate-constant: {A: 2.02e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6 <=> IC6-4OOH + IC6-2 # Reaction 6711 rate-constant: {A: 2.02e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6 <=> IC6-5OOH + IC6-2 # Reaction 6712 rate-constant: {A: 2.02e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + IC6 <=> IC6-1OOH + IC6-3 # Reaction 6713 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6 <=> IC6-2OOH + IC6-3 # Reaction 6714 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6 <=> IC6-3OOH + IC6-3 # Reaction 6715 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6 <=> IC6-4OOH + IC6-3 # Reaction 6716 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6 <=> IC6-5OOH + IC6-3 # Reaction 6717 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + IC6 <=> IC6-1OOH + IC6-4 # Reaction 6718 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6 <=> IC6-2OOH + IC6-4 # Reaction 6719 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6 <=> IC6-3OOH + IC6-4 # Reaction 6720 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6 <=> IC6-4OOH + IC6-4 # Reaction 6721 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6 <=> IC6-5OOH + IC6-4 # Reaction 6722 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + IC6 <=> IC6-1OOH + IC6-5 # Reaction 6723 rate-constant: {A: 6.05e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6 <=> IC6-2OOH + IC6-5 # Reaction 6724 rate-constant: {A: 6.05e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6 <=> IC6-3OOH + IC6-5 # Reaction 6725 rate-constant: {A: 6.05e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6 <=> IC6-4OOH + IC6-5 # Reaction 6726 rate-constant: {A: 6.05e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6 <=> IC6-5OOH + IC6-5 # Reaction 6727 rate-constant: {A: 6.05e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + CH3O2 => IC6-1O + CH3O + O2 # Reaction 6728 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + CH3O2 => IC6-2O + CH3O + O2 # Reaction 6729 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + CH3O2 => IC6-3O + CH3O + O2 # Reaction 6730 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + CH3O2 => IC6-4O + CH3O + O2 # Reaction 6731 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + CH3O2 => IC6-5O + CH3O + O2 # Reaction 6732 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O2 + IC6-1O2 => IC6-1O + IC6-1O + O2 # Reaction 6733 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6-1O2 => IC6-2O + IC6-1O + O2 # Reaction 6734 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6-1O2 => IC6-3O + IC6-1O + O2 # Reaction 6735 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6-1O2 => IC6-4O + IC6-1O + O2 # Reaction 6736 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6-1O2 => IC6-5O + IC6-1O + O2 # Reaction 6737 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O2 + IC6-2O2 => IC6-2O + IC6-2O + O2 # Reaction 6738 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6-2O2 => IC6-3O + IC6-2O + O2 # Reaction 6739 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6-2O2 => IC6-4O + IC6-2O + O2 # Reaction 6740 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6-2O2 => IC6-5O + IC6-2O + O2 # Reaction 6741 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O2 + IC6-3O2 => IC6-3O + IC6-3O + O2 # Reaction 6742 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6-3O2 => IC6-4O + IC6-3O + O2 # Reaction 6743 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6-3O2 => IC6-5O + IC6-3O + O2 # Reaction 6744 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O2 + IC6-4O2 => IC6-4O + IC6-4O + O2 # Reaction 6745 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6-4O2 => IC6-5O + IC6-4O + O2 # Reaction 6746 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O2 + IC6-5O2 => IC6-5O + IC6-5O + O2 # Reaction 6747 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1OOH <=> IC6-1O + OH # Reaction 6748 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2OOH <=> IC6-2O + OH # Reaction 6749 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3OOH <=> IC6-3O + OH # Reaction 6750 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4OOH <=> IC6-4O + OH # Reaction 6751 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5OOH <=> IC6-5O + OH # Reaction 6752 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-1O <=> CH2O + C5H11-2 # Reaction 6753 rate-constant: {A: 5.5e+13, b: -0.21, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O <=> NC3H7COCH3 + CH3 # Reaction 6754 rate-constant: {A: 2.46e+18, b: -1.28, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-2O <=> CH3COCH3 + NC3H7 # Reaction 6755 rate-constant: {A: 2.46e+18, b: -1.28, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O <=> C2H5CHO + IC3H7 # Reaction 6756 rate-constant: {A: 7.27e+18, b: -1.46, Ea: 1.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-3O <=> IC3H7CHO + C2H5 # Reaction 6757 rate-constant: {A: 7.27e+18, b: -1.46, Ea: 1.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O <=> DC5H10O + CH3 # Reaction 6758 rate-constant: {A: 1.28e+22, b: -2.58, Ea: 2.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-4O <=> CH3CHO + IC4H9 # Reaction 6759 rate-constant: {A: 1.28e+22, b: -2.58, Ea: 2.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6-5O <=> CH2O + DC5H11 # Reaction 6760 rate-constant: {A: 1.83e+17, b: -1.28, Ea: 2.09e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1A <=> IC6O1-1A + OH # Reaction 6761 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2 <=> IC6O1-2 + OH # Reaction 6762 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9358.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3 <=> IC6O1-3 + OH # Reaction 6763 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.60117e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4 <=> IC6O1-4 + OH # Reaction 6764 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9589.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5 <=> IC6O1-5 + OH # Reaction 6765 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1 <=> IC6O1-2 + OH # Reaction 6766 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.26546e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3 <=> IC6O2-3 + OH # Reaction 6767 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.19846e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4 <=> IC6O2-4 + OH # Reaction 6768 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.74178e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5 <=> IC6O2-5 + OH # Reaction 6769 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 1.27813e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1 <=> IC6O1-3 + OH # Reaction 6770 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2 <=> IC6O2-3 + OH # Reaction 6771 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9346.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4 <=> IC6O3-4 + OH # Reaction 6772 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5 <=> IC6O3-5 + OH # Reaction 6773 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1 <=> IC6O1-4 + OH # Reaction 6774 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.06607e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2 <=> IC6O2-4 + OH # Reaction 6775 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.53048e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3 <=> IC6O3-4 + OH # Reaction 6776 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5 <=> IC6O4-5 + OH # Reaction 6777 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.14038e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1 <=> IC6O1-5 + OH # Reaction 6778 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2 <=> IC6O2-5 + OH # Reaction 6779 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9540.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3 <=> IC6O3-5 + OH # Reaction 6780 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.60117e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4 <=> IC6O4-5 + OH # Reaction 6781 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9745.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2 <=> IC6D1 + HO2 # Reaction 6782 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1 <=> IC6D1 + HO2 # Reaction 6783 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3 <=> IC6D2 + HO2 # Reaction 6784 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2 <=> IC6D2 + HO2 # Reaction 6785 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4 <=> IC6D3 + HO2 # Reaction 6786 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3 <=> IC6D3 + HO2 # Reaction 6787 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5 <=> IC6D4 + HO2 # Reaction 6788 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4 <=> IC6D4 + HO2 # Reaction 6789 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3 => CH2O + C5H10-2 + OH # Reaction 6790 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.66205e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4 => CH3COCH3 + C3H6 + OH # Reaction 6791 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46351e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1 => C2H5CHO + C3H6 + OH # Reaction 6792 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46085e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5 => IC3H7CHO + C2H4 + OH # Reaction 6793 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.45415e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2 => CH3CHO + IC4H8 + OH # Reaction 6794 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.42629e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3 => CH2O + CC5H10 + OH # Reaction 6795 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.6488e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4 <=> C3H6 + C3H6OOH1-2 # Reaction 6796 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.80403e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5 <=> C2H4 + TC4H8O2H-I # Reaction 6797 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.95784e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1 <=> C3H6 + C3H6OOH2-1 # Reaction 6798 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.79567e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2 <=> IC4H8 + C2H4O2H # Reaction 6799 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.69554e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1A + O2 <=> IC6OOH1-1AO2 # Reaction 6800 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2 + O2 <=> IC6OOH1-2O2 # Reaction 6801 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3 + O2 <=> IC6OOH1-3O2 # Reaction 6802 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4 + O2 <=> IC6OOH1-4O2 # Reaction 6803 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5 + O2 <=> IC6OOH1-5O2 # Reaction 6804 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1 + O2 <=> IC6OOH2-1O2 # Reaction 6805 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3 + O2 <=> IC6OOH2-3O2 # Reaction 6806 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4 + O2 <=> IC6OOH2-4O2 # Reaction 6807 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5 + O2 <=> IC6OOH2-5O2 # Reaction 6808 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1 + O2 <=> IC6OOH3-1O2 # Reaction 6809 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2 + O2 <=> IC6OOH3-2O2 # Reaction 6810 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4 + O2 <=> IC6OOH3-4O2 # Reaction 6811 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5 + O2 <=> IC6OOH3-5O2 # Reaction 6812 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1 + O2 <=> IC6OOH4-1O2 # Reaction 6813 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2 + O2 <=> IC6OOH4-2O2 # Reaction 6814 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3 + O2 <=> IC6OOH4-3O2 # Reaction 6815 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5 + O2 <=> IC6OOH4-5O2 # Reaction 6816 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1 + O2 <=> IC6OOH5-1O2 # Reaction 6817 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2 + O2 <=> IC6OOH5-2O2 # Reaction 6818 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3 + O2 <=> IC6OOH5-3O2 # Reaction 6819 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4 + O2 <=> IC6OOH5-4O2 # Reaction 6820 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1AO2 <=> IC6KET1-1A + OH # Reaction 6821 rate-constant: {A: 5.19e+04, b: 1.9, Ea: 1.88e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6KET1-2 + OH # Reaction 6822 rate-constant: {A: 3.66e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6KET1-3 + OH # Reaction 6823 rate-constant: {A: 1.1e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6KET1-4 + OH # Reaction 6824 rate-constant: {A: 1260.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5O2 <=> IC6KET1-5 + OH # Reaction 6825 rate-constant: {A: 1110.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1O2 <=> IC6KET3-1 + OH # Reaction 6826 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2O2 <=> IC6KET3-2 + OH # Reaction 6827 rate-constant: {A: 2.62e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4O2 <=> IC6KET3-4 + OH # Reaction 6828 rate-constant: {A: 1.75e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5O2 <=> IC6KET3-5 + OH # Reaction 6829 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1O2 <=> IC6KET4-1 + OH # Reaction 6830 rate-constant: {A: 377.0, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2O2 <=> IC6KET4-2 + OH # Reaction 6831 rate-constant: {A: 263.0, b: 3.1, Ea: 1.65e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3O2 <=> IC6KET4-3 + OH # Reaction 6832 rate-constant: {A: 1.75e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5O2 <=> IC6KET4-5 + OH # Reaction 6833 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1O2 <=> IC6KET5-1 + OH # Reaction 6834 rate-constant: {A: 1110.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2O2 <=> IC6KET5-2 + OH # Reaction 6835 rate-constant: {A: 1880.0, b: 2.2, Ea: 1.64e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3O2 <=> IC6KET5-3 + OH # Reaction 6836 rate-constant: {A: 1.1e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4O2 <=> IC6KET5-4 + OH # Reaction 6837 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1AO2 <=> IC6D1-1AOOH + HO2 # Reaction 6838 rate-constant: {A: 3.78e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6D1-1AOOH + HO2 # Reaction 6839 rate-constant: {A: 1.884e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6D2-1OOH + HO2 # Reaction 6840 rate-constant: {A: 1.68e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6D2-1OOH + HO2 # Reaction 6841 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6D3-1OOH + HO2 # Reaction 6842 rate-constant: {A: 9.8e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6D3-1OOH + HO2 # Reaction 6843 rate-constant: {A: 9.8e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6D4-1OOH + HO2 # Reaction 6844 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5O2 <=> IC6D4-1OOH + HO2 # Reaction 6845 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3O2 <=> IC6D3-2OOH + HO2 # Reaction 6846 rate-constant: {A: 9.8e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4O2 <=> IC6D3-2OOH + HO2 # Reaction 6847 rate-constant: {A: 9.8e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4O2 <=> IC6D4-2OOH + HO2 # Reaction 6848 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5O2 <=> IC6D4-2OOH + HO2 # Reaction 6849 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1O2 <=> IC6D1-3OOH + HO2 # Reaction 6850 rate-constant: {A: 3.78e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2O2 <=> IC6D1-3OOH + HO2 # Reaction 6851 rate-constant: {A: 3.66e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4O2 <=> IC6D4-3OOH + HO2 # Reaction 6852 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5O2 <=> IC6D4-3OOH + HO2 # Reaction 6853 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1O2 <=> IC6D1-4OOH + HO2 # Reaction 6854 rate-constant: {A: 3.78e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2O2 <=> IC6D1-4OOH + HO2 # Reaction 6855 rate-constant: {A: 3.66e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2O2 <=> IC6D2-4OOH + HO2 # Reaction 6856 rate-constant: {A: 1.68e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3O2 <=> IC6D2-4OOH + HO2 # Reaction 6857 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1O2 <=> IC6D1-5OOH + HO2 # Reaction 6858 rate-constant: {A: 3.78e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2O2 <=> IC6D1-5OOH + HO2 # Reaction 6859 rate-constant: {A: 3.66e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2O2 <=> IC6D2-5OOH + HO2 # Reaction 6860 rate-constant: {A: 1.68e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3O2 <=> IC6D2-5OOH + HO2 # Reaction 6861 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3O2 <=> IC6D3-5OOH + HO2 # Reaction 6862 rate-constant: {A: 9.8e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4O2 <=> IC6D3-5OOH + HO2 # Reaction 6863 rate-constant: {A: 9.8e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1AO2 <=> IC6Q11A-2 # Reaction 6864 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1AO2 <=> IC6Q11A-3 # Reaction 6865 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1AO2 <=> IC6Q11A-4 # Reaction 6866 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-1AO2 <=> IC6Q11A-5 # Reaction 6867 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6Q12-1A # Reaction 6868 rate-constant: {A: 1.507e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6Q12-3 # Reaction 6869 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6Q12-4 # Reaction 6870 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-2O2 <=> IC6Q12-5 # Reaction 6871 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6Q13-1A # Reaction 6872 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6Q13-2 # Reaction 6873 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6Q13-4 # Reaction 6874 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-3O2 <=> IC6Q13-5 # Reaction 6875 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6Q14-1A # Reaction 6876 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6Q14-2 # Reaction 6877 rate-constant: {A: 1.231e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6Q14-3 # Reaction 6878 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-4O2 <=> IC6Q14-5 # Reaction 6879 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5O2 <=> IC6Q15-1A # Reaction 6880 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5O2 <=> IC6Q15-2 # Reaction 6881 rate-constant: {A: 1.708e+06, b: 1.2, Ea: 1.38e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5O2 <=> IC6Q15-3 # Reaction 6882 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH1-5O2 <=> IC6Q15-4 # Reaction 6883 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1O2 <=> IC6Q12-1A # Reaction 6884 rate-constant: {A: 3.566e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1O2 <=> IC6Q12-3 # Reaction 6885 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1O2 <=> IC6Q12-4 # Reaction 6886 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-1O2 <=> IC6Q12-5 # Reaction 6887 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3O2 <=> IC6Q23-1 # Reaction 6888 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3O2 <=> IC6Q23-4 # Reaction 6889 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-3O2 <=> IC6Q23-5 # Reaction 6890 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4O2 <=> IC6Q24-1 # Reaction 6891 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4O2 <=> IC6Q24-3 # Reaction 6892 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-4O2 <=> IC6Q24-5 # Reaction 6893 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5O2 <=> IC6Q25-1 # Reaction 6894 rate-constant: {A: 5.882e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5O2 <=> IC6Q25-3 # Reaction 6895 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH2-5O2 <=> IC6Q25-4 # Reaction 6896 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1O2 <=> IC6Q13-1A # Reaction 6897 rate-constant: {A: 3.566e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1O2 <=> IC6Q13-2 # Reaction 6898 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1O2 <=> IC6Q13-4 # Reaction 6899 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-1O2 <=> IC6Q13-5 # Reaction 6900 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2O2 <=> IC6Q23-1 # Reaction 6901 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2O2 <=> IC6Q23-4 # Reaction 6902 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-2O2 <=> IC6Q23-5 # Reaction 6903 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4O2 <=> IC6Q34-1 # Reaction 6904 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4O2 <=> IC6Q34-2 # Reaction 6905 rate-constant: {A: 1.231e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-4O2 <=> IC6Q34-5 # Reaction 6906 rate-constant: {A: 1.458e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5O2 <=> IC6Q35-1 # Reaction 6907 rate-constant: {A: 5.882e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5O2 <=> IC6Q35-2 # Reaction 6908 rate-constant: {A: 1.708e+06, b: 1.2, Ea: 1.38e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH3-5O2 <=> IC6Q35-4 # Reaction 6909 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1O2 <=> IC6Q14-1A # Reaction 6910 rate-constant: {A: 3.566e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1O2 <=> IC6Q14-2 # Reaction 6911 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1O2 <=> IC6Q14-3 # Reaction 6912 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-1O2 <=> IC6Q14-5 # Reaction 6913 rate-constant: {A: 2.941e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2O2 <=> IC6Q24-1 # Reaction 6914 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2O2 <=> IC6Q24-3 # Reaction 6915 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-2O2 <=> IC6Q24-5 # Reaction 6916 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3O2 <=> IC6Q34-1 # Reaction 6917 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3O2 <=> IC6Q34-2 # Reaction 6918 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-3O2 <=> IC6Q34-5 # Reaction 6919 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5O2 <=> IC6Q45-1 # Reaction 6920 rate-constant: {A: 5.882e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5O2 <=> IC6Q45-2 # Reaction 6921 rate-constant: {A: 1.708e+06, b: 1.2, Ea: 1.38e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH4-5O2 <=> IC6Q45-3 # Reaction 6922 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1O2 <=> IC6Q15-1A # Reaction 6923 rate-constant: {A: 3.566e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1O2 <=> IC6Q15-2 # Reaction 6924 rate-constant: {A: 2.309e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1O2 <=> IC6Q15-3 # Reaction 6925 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-1O2 <=> IC6Q15-4 # Reaction 6926 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2O2 <=> IC6Q25-1 # Reaction 6927 rate-constant: {A: 3.014e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2O2 <=> IC6Q25-3 # Reaction 6928 rate-constant: {A: 6.513e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-2O2 <=> IC6Q25-4 # Reaction 6929 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3O2 <=> IC6Q35-1 # Reaction 6930 rate-constant: {A: 2.877e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3O2 <=> IC6Q35-2 # Reaction 6931 rate-constant: {A: 7.449e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-3O2 <=> IC6Q35-4 # Reaction 6932 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4O2 <=> IC6Q45-1 # Reaction 6933 rate-constant: {A: 2.467e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4O2 <=> IC6Q45-2 # Reaction 6934 rate-constant: {A: 1.231e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6OOH5-4O2 <=> IC6Q45-3 # Reaction 6935 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-3 => C5H92-1OOH + CH2O + OH # Reaction 6936 rate-constant: {A: 6.162e+13, b: 0.0, Ea: 2.83803e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-4 => C3KET21 + C3H6 + OH # Reaction 6937 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.65433e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-1A => AC3H5OOH + C2H5CHO + OH # Reaction 6938 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.57583e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-1A => C5H91-3OOH + CH2O + OH # Reaction 6939 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.82266e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-5 => IC4KETII + C2H4 + OH # Reaction 6940 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.40698e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-1A => C5H91-4OOH + CH2O + OH # Reaction 6941 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.63873e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-1A => C5H91-5OOH + CH2O + OH # Reaction 6942 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.63873e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-3 => C5H92-5OOH + CH2O + OH # Reaction 6943 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.66205e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-3 => C5H9C-AOOH + CH2O + OH # Reaction 6944 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.6488e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-5 => IC4KETIT + C2H4 + OH # Reaction 6945 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.57766e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-1 => C3KET12 + C3H6 + OH # Reaction 6946 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.37765e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-1 => C3KET13 + C3H6 + OH # Reaction 6947 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.40201e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-2 => IC4H8 + HO2CH2CHO + OH # Reaction 6948 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.61794e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-4 <=> C3H52-1,3OOH + C3H6 # Reaction 6949 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.65802e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-5 <=> TIC4H7Q2-I + C2H4 # Reaction 6950 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.44349e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-1A <=> AC3H5OOH + C3H6OOH2-1 # Reaction 6951 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.99743e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-1A <=> AC3H5OOH + C3H6OOH1-3 # Reaction 6952 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.97324e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-1 <=> C3H51-2,3OOH + C3H6 # Reaction 6953 rate-constant: {A: 2.784e+14, b: 0.0, Ea: 2.55757e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-1A <=> IC6KET1-1AO + OH # Reaction 6954 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-2 <=> IC6KET1-2O + OH # Reaction 6955 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-3 <=> IC6KET1-3O + OH # Reaction 6956 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-4 <=> IC6KET1-4O + OH # Reaction 6957 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-5 <=> IC6KET1-5O + OH # Reaction 6958 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-1 <=> IC6KET3-1O + OH # Reaction 6959 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-2 <=> IC6KET3-2O + OH # Reaction 6960 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-4 <=> IC6KET3-4O + OH # Reaction 6961 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-5 <=> IC6KET3-5O + OH # Reaction 6962 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-1 <=> IC6KET4-1O + OH # Reaction 6963 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-2 <=> IC6KET4-2O + OH # Reaction 6964 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-3 <=> IC6KET4-3O + OH # Reaction 6965 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-5 <=> IC6KET4-5O + OH # Reaction 6966 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-1 <=> IC6KET5-1O + OH # Reaction 6967 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-2 <=> IC6KET5-2O + OH # Reaction 6968 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-3 <=> IC6KET5-3O + OH # Reaction 6969 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-4 <=> IC6KET5-4O + OH # Reaction 6970 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-1AO <=> PC4H8CHO-2 + CH2O # Reaction 6971 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-2O <=> NC3H7COCH3 + HCO # Reaction 6972 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-3O <=> CH3CHCHO + C2H5CHO # Reaction 6973 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-4O <=> IC3H6CHO + CH3CHO # Reaction 6974 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET1-5O <=> C4H8CHO4-2 + CH2O # Reaction 6975 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-1O <=> CH3CHCOC2H5 + CH2O # Reaction 6976 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-2O <=> CH3COCH3 + C2H5CO # Reaction 6977 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-4O <=> IC3H7CO + CH3CHO # Reaction 6978 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET3-5O <=> IC3H7COCH2 + CH2O # Reaction 6979 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-1O <=> CH3CHCH2COCH3 + CH2O # Reaction 6980 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-2O <=> CH3COCH3 + CH3COCH2 # Reaction 6981 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-3O <=> IC3H7CHO + CH3CO # Reaction 6982 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET4-5O <=> IC4H9CO + CH2O # Reaction 6983 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-1O <=> PC4H8CHO-4 + CH2O # Reaction 6984 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-2O <=> CH3COCH3 + CH2CH2CHO # Reaction 6985 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-3O <=> IC3H7CHO + CH2CHO # Reaction 6986 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6KET5-4O <=> HCO + DC5H10O # Reaction 6987 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-2 <=> IC6D1-1AOOH + HO2 # Reaction 6988 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-1A <=> IC6D1-1AOOH + HO2 # Reaction 6989 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-3 <=> IC6D2-1OOH + HO2 # Reaction 6990 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-2 <=> IC6D2-1OOH + HO2 # Reaction 6991 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-4 <=> IC6D3-1OOH + HO2 # Reaction 6992 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-2 <=> IC6D1-4OOH + HO2 # Reaction 6993 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-3 <=> IC6D3-1OOH + HO2 # Reaction 6994 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-5 <=> IC6D4-1OOH + HO2 # Reaction 6995 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-2 <=> IC6D1-5OOH + HO2 # Reaction 6996 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-4 <=> IC6D4-1OOH + HO2 # Reaction 6997 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-1 <=> IC6D1-3OOH + HO2 # Reaction 6998 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-4 <=> IC6D3-2OOH + HO2 # Reaction 6999 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-1 <=> IC6D1-4OOH + HO2 # Reaction 7000 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-3 <=> IC6D2-4OOH + HO2 # Reaction 7001 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-3 <=> IC6D3-2OOH + HO2 # Reaction 7002 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-5 <=> IC6D4-2OOH + HO2 # Reaction 7003 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-1 <=> IC6D1-5OOH + HO2 # Reaction 7004 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-3 <=> IC6D2-5OOH + HO2 # Reaction 7005 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-4 <=> IC6D4-2OOH + HO2 # Reaction 7006 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-2 <=> IC6D2-4OOH + HO2 # Reaction 7007 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-5 <=> IC6D4-3OOH + HO2 # Reaction 7008 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-2 <=> IC6D2-5OOH + HO2 # Reaction 7009 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-4 <=> IC6D3-5OOH + HO2 # Reaction 7010 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-4 <=> IC6D4-3OOH + HO2 # Reaction 7011 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-3 <=> IC6D3-5OOH + HO2 # Reaction 7012 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-1AOOH => C3H4-A + C2H5 + CH2O + OH # Reaction 7013 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-3OOH => IC3H5CHO + C2H5 + OH # Reaction 7014 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-4OOH => IC4H7 + CH3CHO + OH # Reaction 7015 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-5OOH => AC5H9-D + CH2O + OH # Reaction 7016 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2-4OOH => IC5D2Y4 + CH3 + OH # Reaction 7017 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D2-5OOH => IC5D2Y4 + CH3 + OH # Reaction 7018 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-1OOH => C5H92-4 + CH2O + OH # Reaction 7019 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D3-2OOH => NC52ONE-3 + CH3 + OH # Reaction 7020 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.13e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-1OOH => C5H91-4 + CH2O + OH # Reaction 7021 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-2OOH => CH3COCH3 + C3H5-A + OH # Reaction 7022 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.13e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-3OOH => IC3H7 + C2H3CHO + OH # Reaction 7023 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-2 <=> IC6O12-1AOOH + OH # Reaction 7024 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 9358.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-3 <=> IC6O13-1AOOH + OH # Reaction 7025 rate-constant: {A: 1.902e+12, b: 0.0, Ea: 1.60117e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-4 <=> IC6O14-1AOOH + OH # Reaction 7026 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9589.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q11A-5 <=> IC6O15-1AOOH + OH # Reaction 7027 rate-constant: {A: 2.08e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-1A <=> IC6O12-1AOOH + OH # Reaction 7028 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.26546e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-1A <=> IC6O11A-2OOH + OH # Reaction 7029 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67717e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-3 <=> IC6O13-2OOH + OH # Reaction 7030 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.57228e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-3 <=> IC6O23-1OOH + OH # Reaction 7031 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.19846e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-4 <=> IC6O14-2OOH + OH # Reaction 7032 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9589.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-4 <=> IC6O24-1OOH + OH # Reaction 7033 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.74178e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-5 <=> IC6O15-2OOH + OH # Reaction 7034 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q12-5 <=> IC6O25-1OOH + OH # Reaction 7035 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 1.27813e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-1A <=> IC6O13-1AOOH + OH # Reaction 7036 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-1A <=> IC6O11A-3OOH + OH # Reaction 7037 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-2 <=> IC6O12-3OOH + OH # Reaction 7038 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9358.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-2 <=> IC6O23-1OOH + OH # Reaction 7039 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9346.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-4 <=> IC6O14-3OOH + OH # Reaction 7040 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9155.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-4 <=> IC6O24-1OOH + OH # Reaction 7041 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.38378e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-5 <=> IC6O15-3OOH + OH # Reaction 7042 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q13-5 <=> IC6O35-1OOH + OH # Reaction 7043 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-1A <=> IC6O14-1AOOH + OH # Reaction 7044 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.06607e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-1A <=> IC6O11A-4OOH + OH # Reaction 7045 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-2 <=> IC6O12-4OOH + OH # Reaction 7046 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9358.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-2 <=> IC6O24-1OOH + OH # Reaction 7047 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.5472e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-3 <=> IC6O13-4OOH + OH # Reaction 7048 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.57228e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-3 <=> IC6O34-1OOH + OH # Reaction 7049 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-5 <=> IC6O15-4OOH + OH # Reaction 7050 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.13011e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q14-5 <=> IC6O45-1OOH + OH # Reaction 7051 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.14038e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-1A <=> IC6O15-1AOOH + OH # Reaction 7052 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-1A <=> IC6O11A-5OOH + OH # Reaction 7053 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-2 <=> IC6O12-5OOH + OH # Reaction 7054 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9358.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-2 <=> IC6O25-1OOH + OH # Reaction 7055 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9790.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-3 <=> IC6O13-5OOH + OH # Reaction 7056 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.60117e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-3 <=> IC6O35-1OOH + OH # Reaction 7057 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.60117e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-4 <=> IC6O14-5OOH + OH # Reaction 7058 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9155.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q15-4 <=> IC6O45-1OOH + OH # Reaction 7059 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9745.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-1 <=> IC6O12-3OOH + OH # Reaction 7060 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.26546e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-1 <=> IC6O13-2OOH + OH # Reaction 7061 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67641e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-4 <=> IC6O24-3OOH + OH # Reaction 7062 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7129e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-4 <=> IC6O34-2OOH + OH # Reaction 7063 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-5 <=> IC6O25-3OOH + OH # Reaction 7064 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 1.27813e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q23-5 <=> IC6O35-2OOH + OH # Reaction 7065 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-1 <=> IC6O12-4OOH + OH # Reaction 7066 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.26546e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-1 <=> IC6O14-2OOH + OH # Reaction 7067 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.07177e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-3 <=> IC6O23-4OOH + OH # Reaction 7068 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.19846e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-3 <=> IC6O34-2OOH + OH # Reaction 7069 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-5 <=> IC6O25-4OOH + OH # Reaction 7070 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 1.28383e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q24-5 <=> IC6O45-2OOH + OH # Reaction 7071 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.14038e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-1 <=> IC6O12-5OOH + OH # Reaction 7072 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.26546e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-1 <=> IC6O15-2OOH + OH # Reaction 7073 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.13011e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-3 <=> IC6O23-5OOH + OH # Reaction 7074 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.19846e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-3 <=> IC6O35-2OOH + OH # Reaction 7075 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.57228e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-4 <=> IC6O24-5OOH + OH # Reaction 7076 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7129e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q25-4 <=> IC6O45-2OOH + OH # Reaction 7077 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9745.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-1 <=> IC6O13-4OOH + OH # Reaction 7078 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-1 <=> IC6O14-3OOH + OH # Reaction 7079 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.06607e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-2 <=> IC6O23-4OOH + OH # Reaction 7080 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9346.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-2 <=> IC6O24-3OOH + OH # Reaction 7081 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.5472e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-5 <=> IC6O35-4OOH + OH # Reaction 7082 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67641e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q34-5 <=> IC6O45-3OOH + OH # Reaction 7083 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.14038e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-1 <=> IC6O13-5OOH + OH # Reaction 7084 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-1 <=> IC6O15-3OOH + OH # Reaction 7085 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-2 <=> IC6O23-5OOH + OH # Reaction 7086 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9346.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-2 <=> IC6O25-3OOH + OH # Reaction 7087 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9790.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-4 <=> IC6O34-5OOH + OH # Reaction 7088 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q35-4 <=> IC6O45-3OOH + OH # Reaction 7089 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 9745.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-1 <=> IC6O14-5OOH + OH # Reaction 7090 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.06607e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-1 <=> IC6O15-4OOH + OH # Reaction 7091 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.12601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-2 <=> IC6O24-5OOH + OH # Reaction 7092 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.53048e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-2 <=> IC6O25-4OOH + OH # Reaction 7093 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 9540.1} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-3 <=> IC6O34-5OOH + OH # Reaction 7094 rate-constant: {A: 1.775e+12, b: 0.0, Ea: 1.17338e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6Q45-3 <=> IC6O35-4OOH + OH # Reaction 7095 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.57228e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O11A-2OOH => NC3H7COCH2 + CH2O + OH # Reaction 7096 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O11A-3OOH => C2H5CHO + C3H5O + OH # Reaction 7097 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O11A-4OOH => CH3CHO + CC4H7O-IJ + OH # Reaction 7098 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O11A-5OOH => CH2O + A-AC5H10O-DJ + OH # Reaction 7099 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O12-1AOOH => CH2O + NC3H7COCH2 + OH # Reaction 7100 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O12-3OOH => CH3COCH2 + C2H5CHO + OH # Reaction 7101 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O12-4OOH => IC4H7O + CH3CHO + OH # Reaction 7102 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O12-4OOH => CH3COCH2 + CH2CHO + CH3 + OH # Reaction 7103 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O12-5OOH => A-BC5H10O-DJ + CH2O + OH # Reaction 7104 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O13-1AOOH => C5H9O1-3 + CH2O + OH # Reaction 7105 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O13-2OOH => CH3COCH2 + C2H5CHO + OH # Reaction 7106 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O13-4OOH => IC3H6CHO + CH3CHO + OH # Reaction 7107 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O13-5OOH => CH2O + CC5H9-AO + OH # Reaction 7108 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O14-1AOOH => CH2O + C5H91-4O + OH # Reaction 7109 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O14-2OOH => CH3CHCH2COCH3 + CH2O + OH # Reaction 7110 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O14-3OOH => IC3H6CHO + CH3CHO + OH # Reaction 7111 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O14-5OOH => DC5H9O-A + CH2O + OH # Reaction 7112 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O15-1AOOH => CH2O + C5H91-5O + OH # Reaction 7113 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O15-2OOH => CH2CH2CH2COCH3 + CH2O + OH # Reaction 7114 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O15-3OOH => CHOIC3H6O + C2H4 + OH # Reaction 7115 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O15-4OOH => DC5H9O-A + CH2O + OH # Reaction 7116 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O23-1OOH => CH3CH2CHCOCH3 + CH2O + OH # Reaction 7117 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O23-4OOH => TC3H6CHO + CH3CHO + OH # Reaction 7118 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O23-5OOH => IC5O23-4J + CH2O + OH # Reaction 7119 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O24-1OOH => CH3CHCH2COCH3 + CH2O + OH # Reaction 7120 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O24-3OOH => CH3COCH3 + CH3CHCHO + OH # Reaction 7121 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O24-3OOH => TC3H6CHO + CH3CHO + OH # Reaction 7122 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O24-5OOH => DC5H9O-B + CH2O + OH # Reaction 7123 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O25-1OOH => CH2CH2CH2COCH3 + CH2O + OH # Reaction 7124 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O25-3OOH => CH2CH2CHO + CH3COCH3 + OH # Reaction 7125 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O25-4OOH => DC5H9O-B + CH2O + OH # Reaction 7126 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O34-1OOH => C5H9O23-4 + CH2O + OH # Reaction 7127 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O34-2OOH => CH3CHCHO + CH3COCH3 + OH # Reaction 7128 rate-constant: {A: 1.0e+15, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O34-5OOH => DC5H9O-C + CH2O + OH # Reaction 7129 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O35-1OOH => C5H92-5O + CH2O + OH # Reaction 7130 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O35-2OOH => CH3COCH3 + CH2CH2CHO + OH # Reaction 7131 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O35-4OOH => IC3H7CHO + CH2CHO + OH # Reaction 7132 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O35-4OOH => DC5H9O-C + CH2O + OH # Reaction 7133 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O45-1OOH => C5H9O12-4 + CH2O + OH # Reaction 7134 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O45-2OOH => CH3COCH3 + C3H5O + OH # Reaction 7135 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O45-3OOH => IC3H7CHO + CH2CHO + OH # Reaction 7136 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-1A + OH => C2H3CHO + NC3H7 + H2O # Reaction 7137 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-1A + OH => HCO + C5H10-1 + H2O # Reaction 7138 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-2 + OH => IC3H5CHO + C2H5 + H2O # Reaction 7139 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-3 + OH => HCO + C5H10-2 + H2O # Reaction 7140 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-3 + OH => C2H5CO + C3H6 + H2O # Reaction 7141 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-4 + OH => CH3CHCHO + C3H6 + H2O # Reaction 7142 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-4 + OH => CH3COCH2 + C3H6 + H2O # Reaction 7143 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-5 + OH => CH2CH2CHO + C3H6 + H2O # Reaction 7144 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-5 + OH => IC3H6CHO + C2H4 + H2O # Reaction 7145 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O2-3 + OH => IC3H6CO + C2H5 + H2O # Reaction 7146 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O2-4 + OH => CH3CO + IC4H8 + H2O # Reaction 7147 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O2-5 + OH => CH2CHO + IC4H8 + H2O # Reaction 7148 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-4 + OH => CH3CHCO + IC3H7 + H2O # Reaction 7149 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-4 + OH => IC3H7CHCO + CH3 + H2O # Reaction 7150 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-5 + OH => IC3H7CO + C2H4 + H2O # Reaction 7151 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-5 + OH => HCO + CC5H10 + H2O # Reaction 7152 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O4-5 + OH => C2H3CHO + IC3H7 + H2O # Reaction 7153 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O4-5 + OH => CH2CO + IC4H9 + H2O # Reaction 7154 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-1A + HO2 => C2H3CHO + NC3H7 + H2O2 # Reaction 7155 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-1A + HO2 => HCO + C5H10-1 + H2O2 # Reaction 7156 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-2 + HO2 => IC3H5CHO + C2H5 + H2O2 # Reaction 7157 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-3 + HO2 => HCO + C5H10-2 + H2O2 # Reaction 7158 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-3 + HO2 => C2H5CO + C3H6 + H2O2 # Reaction 7159 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-4 + HO2 => CH3CHCHO + C3H6 + H2O2 # Reaction 7160 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-4 + HO2 => CH3COCH2 + C3H6 + H2O2 # Reaction 7161 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-5 + HO2 => CH2CH2CHO + C3H6 + H2O2 # Reaction 7162 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O1-5 + HO2 => IC3H6CHO + C2H4 + H2O2 # Reaction 7163 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O2-3 + HO2 => IC3H6CO + C2H5 + H2O2 # Reaction 7164 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O2-4 + HO2 => CH3CO + IC4H8 + H2O2 # Reaction 7165 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O2-5 + HO2 => CH2CHO + IC4H8 + H2O2 # Reaction 7166 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-4 + HO2 => CH3CHCO + IC3H7 + H2O2 # Reaction 7167 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-4 + HO2 => IC3H7CHCO + CH3 + H2O2 # Reaction 7168 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-5 + HO2 => IC3H7CO + C2H4 + H2O2 # Reaction 7169 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O3-5 + HO2 => HCO + CC5H10 + H2O2 # Reaction 7170 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O4-5 + HO2 => C2H3CHO + IC3H7 + H2O2 # Reaction 7171 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6O4-5 + HO2 => CH2CO + IC4H9 + H2O2 # Reaction 7172 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9O12-4 <=> CH2CHO + C3H6 # Reaction 7173 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H9O23-4 <=> CH3 + SC3H5CHO # Reaction 7174 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H8CHO4-2 <=> CH3CHCHO + C2H4 # Reaction 7175 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC4H7O-IJ <=> C3H5-A + CH2O # Reaction 7176 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: A-BC5H10O-DJ <=> CH3COCH2 + C2H4 # Reaction 7177 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H9-AO <=> C4H71-3 + CH2O # Reaction 7178 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-4O <=> C3H5-A + CH3CHO # Reaction 7179 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5O <=> C4H71-3 + CH2O # Reaction 7180 rate-constant: {A: 1.33e+21, b: -2.3, Ea: 2.5084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + H <=> IC6D13-1AR + H2 # Reaction 7181 rate-constant: {A: 6.02e+05, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + O <=> IC6D13-1AR + OH # Reaction 7182 rate-constant: {A: 3.97e+05, b: 2.4, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + OH <=> IC6D13-1AR + H2O # Reaction 7183 rate-constant: {A: 4.84e+06, b: 1.8, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + O2 <=> IC6D13-1AR + HO2 # Reaction 7184 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + HO2 <=> IC6D13-1AR + H2O2 # Reaction 7185 rate-constant: {A: 650.0, b: 3.0, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + H <=> IC6D13-5R + H2 # Reaction 7186 rate-constant: {A: 6.02e+05, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + O <=> IC6D13-5R + OH # Reaction 7187 rate-constant: {A: 3.97e+05, b: 2.4, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + OH <=> IC6D13-5R + H2O # Reaction 7188 rate-constant: {A: 4.84e+06, b: 1.8, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + O2 <=> IC6D13-5R + HO2 # Reaction 7189 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D13 + HO2 <=> IC6D13-5R + H2O2 # Reaction 7190 rate-constant: {A: 650.0, b: 3.0, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + C3H5-S <=> IC6D13-1AR # Reaction 7191 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5D124 + CH3 <=> IC6D13-5R # Reaction 7192 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D1-4 <=> IC6D13 + H # Reaction 7193 rate-constant: {A: 1.32e+05, b: 2.28, Ea: 3.3246e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D24 + OH <=> IC6D13-5R + H2O # Reaction 7194 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D24 + H <=> IC6D13-5R + H2 # Reaction 7195 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D24 + O <=> IC6D13-5R + OH # Reaction 7196 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D24 + O2 <=> IC6D13-5R + HO2 # Reaction 7197 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D24 + HO2 <=> IC6D13-5R + H2O2 # Reaction 7198 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC6D4-2 <=> IC6D24 + H # Reaction 7199 rate-constant: {A: 1.32e+05, b: 2.28, Ea: 3.3246e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5D124 + H <=> NC5D124-5R + H2 # Reaction 7200 rate-constant: {A: 6.65e+05, b: 2.53, Ea: 1.224e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5D124 + O <=> NC5D124-5R + OH # Reaction 7201 rate-constant: {A: 3.75e+06, b: 1.9, Ea: 3740.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5D124 + OH <=> NC5D124-5R + H2O # Reaction 7202 rate-constant: {A: 3.1e+06, b: 2.0, Ea: 3430.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H2 + C3H3 <=> NC5D124-5R # Reaction 7203 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + H <=> I3C6 # Reaction 7204 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + H <=> I3C6 # Reaction 7205 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + H <=> I3C6 # Reaction 7206 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + H <=> I3C6 # Reaction 7207 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: AC5H11 + CH3 <=> I3C6 # Reaction 7208 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9 + C2H5 <=> I3C6 # Reaction 7209 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 + CH3 <=> I3C6 # Reaction 7210 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + H <=> I3C6-1 + H2 # Reaction 7211 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + H <=> I3C6-2 + H2 # Reaction 7212 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + H <=> I3C6-3 + H2 # Reaction 7213 rate-constant: {A: 6.02e+05, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + H <=> I3C6-4 + H2 # Reaction 7214 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O <=> I3C6-1 + OH # Reaction 7215 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O <=> I3C6-2 + OH # Reaction 7216 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O <=> I3C6-3 + OH # Reaction 7217 rate-constant: {A: 3.97e+05, b: 2.401, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O <=> I3C6-4 + OH # Reaction 7218 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + OH <=> I3C6-1 + H2O # Reaction 7219 rate-constant: {A: 2.731e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + OH <=> I3C6-2 + H2O # Reaction 7220 rate-constant: {A: 1.41e+10, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + OH <=> I3C6-3 + H2O # Reaction 7221 rate-constant: {A: 7.0e+10, b: 0.576, Ea: -69.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + OH <=> I3C6-4 + H2O # Reaction 7222 rate-constant: {A: 1.675e+06, b: 2.08, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3 <=> I3C6-1 + CH4 # Reaction 7223 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3 <=> I3C6-2 + CH4 # Reaction 7224 rate-constant: {A: 3.02, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3 <=> I3C6-3 + CH4 # Reaction 7225 rate-constant: {A: 6.01e-10, b: 6.36, Ea: 893.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3 <=> I3C6-4 + CH4 # Reaction 7226 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + HO2 <=> I3C6-1 + H2O2 # Reaction 7227 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + HO2 <=> I3C6-2 + H2O2 # Reaction 7228 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + HO2 <=> I3C6-3 + H2O2 # Reaction 7229 rate-constant: {A: 650.0, b: 3.01, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + HO2 <=> I3C6-4 + H2O2 # Reaction 7230 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O2 <=> I3C6-1 + CH3O2H # Reaction 7231 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O2 <=> I3C6-2 + CH3O2H # Reaction 7232 rate-constant: {A: 20.4, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O2 <=> I3C6-3 + CH3O2H # Reaction 7233 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O2 <=> I3C6-4 + CH3O2H # Reaction 7234 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O <=> I3C6-1 + CH3OH # Reaction 7235 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O <=> I3C6-2 + CH3OH # Reaction 7236 rate-constant: {A: 2.9e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O <=> I3C6-3 + CH3OH # Reaction 7237 rate-constant: {A: 1.9e+10, b: 0.0, Ea: 2800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + CH3O <=> I3C6-4 + CH3OH # Reaction 7238 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2 <=> I3C6-1 + HO2 # Reaction 7239 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2 <=> I3C6-2 + HO2 # Reaction 7240 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2 <=> I3C6-3 + HO2 # Reaction 7241 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2 <=> I3C6-4 + HO2 # Reaction 7242 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H5 <=> I3C6-1 + C2H6 # Reaction 7243 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H5 <=> I3C6-2 + C2H6 # Reaction 7244 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H5 <=> I3C6-3 + C2H6 # Reaction 7245 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H5 <=> I3C6-4 + C2H6 # Reaction 7246 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H3 <=> I3C6-1 + C2H4 # Reaction 7247 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H3 <=> I3C6-2 + C2H4 # Reaction 7248 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H3 <=> I3C6-3 + C2H4 # Reaction 7249 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.43e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + C2H3 <=> I3C6-4 + C2H4 # Reaction 7250 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2CHO <=> I3C6-1 + HO2CHO # Reaction 7251 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2CHO <=> I3C6-2 + HO2CHO # Reaction 7252 rate-constant: {A: 20.4, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2CHO <=> I3C6-3 + HO2CHO # Reaction 7253 rate-constant: {A: 262.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6 + O2CHO <=> I3C6-4 + HO2CHO # Reaction 7254 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 <=> C2H4 + SC4H9 # Reaction 7255 rate-constant: {A: 3.077e+15, b: -0.56, Ea: 2.65373e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 <=> C5H10-2 + CH3 # Reaction 7256 rate-constant: {A: 5.795e+11, b: 0.66, Ea: 3.03193e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 <=> C4H8-2 + C2H5 # Reaction 7257 rate-constant: {A: 1.206e+13, b: 0.03, Ea: 2.84306e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 <=> AC5H10 + CH3 # Reaction 7258 rate-constant: {A: 1.049e+10, b: 1.34, Ea: 2.893e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 <=> C4H8-1 + C2H5 # Reaction 7259 rate-constant: {A: 2.075e+14, b: -0.27, Ea: 2.89319e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + O2 <=> I3C6D1 + HO2 # Reaction 7260 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + O2 <=> I3C6D1 + HO2 # Reaction 7261 rate-constant: {A: 26.45, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + O2 <=> I3C6D2 + HO2 # Reaction 7262 rate-constant: {A: 4.024, b: 3.32, Ea: 1.0857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + O2 <=> I3C6D2 + HO2 # Reaction 7263 rate-constant: {A: 16.09, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + O2 <=> I3C6D3 + HO2 # Reaction 7264 rate-constant: {A: 26.45, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + O2 <=> I3C6D3 + HO2 # Reaction 7265 rate-constant: {A: 4.024, b: 3.32, Ea: 1.0857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 <=> I3C6-4 # Reaction 7266 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 2.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 <=> I3C6-2 # Reaction 7267 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> I3C6D1-3 + H2O # Reaction 7268 rate-constant: {A: 614.0, b: 3.2, Ea: -3500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> I3C6D1-4 + H2O # Reaction 7269 rate-constant: {A: 1.675e+06, b: 2.08, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> I3C6D1-5 + H2O # Reaction 7270 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> I3C6D1-6 + H2O # Reaction 7271 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> I3C6D1-3 + H2O # Reaction 7272 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> I3C6D3-2 + H2O # Reaction 7273 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> I3C6D2-5 + H2O # Reaction 7274 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> I3C6D2-6 + H2O # Reaction 7275 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> I3C6D3-1 + H2O # Reaction 7276 rate-constant: {A: 2.731e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> I3C6D3-2 + H2O # Reaction 7277 rate-constant: {A: 5.52e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + H <=> I3C6D1-3 + H2 # Reaction 7278 rate-constant: {A: 2.65e+06, b: 2.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + H <=> I3C6D1-4 + H2 # Reaction 7279 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + H <=> I3C6D1-5 + H2 # Reaction 7280 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + H <=> I3C6D1-6 + H2 # Reaction 7281 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + H <=> I3C6D1-3 + H2 # Reaction 7282 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + H <=> I3C6D3-2 + H2 # Reaction 7283 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + H <=> I3C6D2-5 + H2 # Reaction 7284 rate-constant: {A: 3.38e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + H <=> I3C6D2-6 + H2 # Reaction 7285 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + H <=> I3C6D3-1 + H2 # Reaction 7286 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + H <=> I3C6D3-2 + H2 # Reaction 7287 rate-constant: {A: 6.76e+05, b: 2.36, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O <=> I3C6D1-3 + OH # Reaction 7288 rate-constant: {A: 3.3e+05, b: 2.43, Ea: -790.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O <=> I3C6D1-4 + OH # Reaction 7289 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O <=> I3C6D1-5 + OH # Reaction 7290 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O <=> I3C6D1-6 + OH # Reaction 7291 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O <=> I3C6D1-3 + OH # Reaction 7292 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O <=> I3C6D3-2 + OH # Reaction 7293 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O <=> I3C6D2-5 + OH # Reaction 7294 rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O <=> I3C6D2-6 + OH # Reaction 7295 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + O <=> I3C6D3-1 + OH # Reaction 7296 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + O <=> I3C6D3-2 + OH # Reaction 7297 rate-constant: {A: 1.32e+06, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2 <=> I3C6D1-3 + HO2 # Reaction 7298 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 3.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2 <=> I3C6D1-4 + HO2 # Reaction 7299 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2 <=> I3C6D1-5 + HO2 # Reaction 7300 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2 <=> I3C6D1-6 + HO2 # Reaction 7301 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2 <=> I3C6D1-3 + HO2 # Reaction 7302 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2 <=> I3C6D3-2 + HO2 # Reaction 7303 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2 <=> I3C6D2-5 + HO2 # Reaction 7304 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2 <=> I3C6D2-6 + HO2 # Reaction 7305 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + O2 <=> I3C6D3-1 + HO2 # Reaction 7306 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + O2 <=> I3C6D3-2 + HO2 # Reaction 7307 rate-constant: {A: 4.4e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + HO2 <=> I3C6D1-3 + H2O2 # Reaction 7308 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + HO2 <=> I3C6D1-4 + H2O2 # Reaction 7309 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + HO2 <=> I3C6D1-5 + H2O2 # Reaction 7310 rate-constant: {A: 94.8, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + HO2 <=> I3C6D1-6 + H2O2 # Reaction 7311 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + HO2 <=> I3C6D1-3 + H2O2 # Reaction 7312 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + HO2 <=> I3C6D3-2 + H2O2 # Reaction 7313 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + HO2 <=> I3C6D2-5 + H2O2 # Reaction 7314 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + HO2 <=> I3C6D2-6 + H2O2 # Reaction 7315 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + HO2 <=> I3C6D3-1 + H2O2 # Reaction 7316 rate-constant: {A: 40.8, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + HO2 <=> I3C6D3-2 + H2O2 # Reaction 7317 rate-constant: {A: 9640.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3 <=> I3C6D1-3 + CH4 # Reaction 7318 rate-constant: {A: 4.61, b: 3.1, Ea: 2330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3 <=> I3C6D1-4 + CH4 # Reaction 7319 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3 <=> I3C6D1-5 + CH4 # Reaction 7320 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3 <=> I3C6D1-6 + CH4 # Reaction 7321 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3 <=> I3C6D1-3 + CH4 # Reaction 7322 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3 <=> I3C6D3-2 + CH4 # Reaction 7323 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3 <=> I3C6D2-5 + CH4 # Reaction 7324 rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3 <=> I3C6D2-6 + CH4 # Reaction 7325 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + CH3 <=> I3C6D3-1 + CH4 # Reaction 7326 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + CH3 <=> I3C6D3-2 + CH4 # Reaction 7327 rate-constant: {A: 7.38, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O <=> I3C6D1-3 + CH3OH # Reaction 7328 rate-constant: {A: 10.0, b: 2.85, Ea: 5231.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O <=> I3C6D1-4 + CH3OH # Reaction 7329 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O <=> I3C6D1-5 + CH3OH # Reaction 7330 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O <=> I3C6D1-6 + CH3OH # Reaction 7331 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O <=> I3C6D1-3 + CH3OH # Reaction 7332 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O <=> I3C6D3-2 + CH3OH # Reaction 7333 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O <=> I3C6D2-5 + CH3OH # Reaction 7334 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O <=> I3C6D2-6 + CH3OH # Reaction 7335 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + CH3O <=> I3C6D3-1 + CH3OH # Reaction 7336 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + CH3O <=> I3C6D3-2 + CH3OH # Reaction 7337 rate-constant: {A: 80.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O2 <=> I3C6D1-3 + CH3O2H # Reaction 7338 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O2 <=> I3C6D1-4 + CH3O2H # Reaction 7339 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O2 <=> I3C6D1-5 + CH3O2H # Reaction 7340 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + CH3O2 <=> I3C6D1-6 + CH3O2H # Reaction 7341 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O2 <=> I3C6D1-3 + CH3O2H # Reaction 7342 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O2 <=> I3C6D3-2 + CH3O2H # Reaction 7343 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O2 <=> I3C6D2-5 + CH3O2H # Reaction 7344 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + CH3O2 <=> I3C6D2-6 + CH3O2H # Reaction 7345 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + CH3O2 <=> I3C6D3-1 + CH3O2H # Reaction 7346 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + CH3O2 <=> I3C6D3-2 + CH3O2H # Reaction 7347 rate-constant: {A: 9640.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2CHO <=> I3C6D1-3 + HO2CHO # Reaction 7348 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2CHO <=> I3C6D1-4 + HO2CHO # Reaction 7349 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2CHO <=> I3C6D1-5 + HO2CHO # Reaction 7350 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + O2CHO <=> I3C6D1-6 + HO2CHO # Reaction 7351 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2CHO <=> I3C6D1-3 + HO2CHO # Reaction 7352 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2CHO <=> I3C6D3-2 + HO2CHO # Reaction 7353 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2CHO <=> I3C6D2-5 + HO2CHO # Reaction 7354 rate-constant: {A: 4820.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + O2CHO <=> I3C6D2-6 + HO2CHO # Reaction 7355 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + O2CHO <=> I3C6D3-1 + HO2CHO # Reaction 7356 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + O2CHO <=> I3C6D3-2 + HO2CHO # Reaction 7357 rate-constant: {A: 9640.0, b: 2.55, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 <=> I3C6D1 + H # Reaction 7358 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 3.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 <=> I3C6D1 + H # Reaction 7359 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 <=> I3C6D2 + H # Reaction 7360 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 3.9e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 <=> I3C6D2 + H # Reaction 7361 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.26e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 <=> I3C6D3 + H # Reaction 7362 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 <=> I3C6D3 + H # Reaction 7363 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 3.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> CH2O + AC5H11 # Reaction 7364 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> SC4H9CHO + CH3 # Reaction 7365 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> CH3CHO + SC4H9 # Reaction 7366 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> C2H5COCH3 + C2H5 # Reaction 7367 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> CH2O + C5H11-3 # Reaction 7368 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> C2H5COC2H5 + CH3 # Reaction 7369 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> C2H5COCH3 + C2H5 # Reaction 7370 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> I3C6OH1-2J # Reaction 7371 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 + OH <=> I3C6OH2-1J # Reaction 7372 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> I3C6OH2-3J # Reaction 7373 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 + OH <=> I3C6OH3-2J # Reaction 7374 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> I3C6OH3-4J # Reaction 7375 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 + OH <=> I3C6OH4-3J # Reaction 7376 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH1-2J + O2 <=> I3C6OH1-2O2 # Reaction 7377 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH2-1J + O2 <=> I3C6OH2-1O2 # Reaction 7378 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH2-3J + O2 <=> I3C6OH2-3O2 # Reaction 7379 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH3-2J + O2 <=> I3C6OH3-2O2 # Reaction 7380 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH3-4J + O2 <=> I3C6OH3-4O2 # Reaction 7381 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH4-3J + O2 <=> I3C6OH4-3O2 # Reaction 7382 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH1-2O2 => SC4H9CHO + CH2O + OH # Reaction 7383 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH2-1O2 => SC4H9CHO + CH2O + OH # Reaction 7384 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH2-3O2 => CH3CHO + C2H5COCH3 + OH # Reaction 7385 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH3-2O2 => CH3CHO + C2H5COCH3 + OH # Reaction 7386 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH3-4O2 => C2H5COC2H5 + CH2O + OH # Reaction 7387 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OH4-3O2 => C2H5COC2H5 + CH2O + OH # Reaction 7388 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + B13DE2M <=> I3C6D1-3 # Reaction 7389 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + C4H6 <=> I3C6D1-4 # Reaction 7390 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + C5H81-3 <=> I3C6D1-5 # Reaction 7391 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + C4H71-3 <=> I3C6D1-6 # Reaction 7392 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H72-2 + C2H4 <=> I3C6D2-6 # Reaction 7393 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-2 + C2H4 <=> I3C6D3-1 # Reaction 7394 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3 + O2 <=> I3C6D13 + HO2 # Reaction 7395 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3 + O2 <=> I3C6D25 + HO2 # Reaction 7396 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-4 + O2 <=> I3C6D13 + HO2 # Reaction 7397 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-5 + O2 <=> I3C6D25 + HO2 # Reaction 7398 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-5 + O2 <=> I3C6D15 + HO2 # Reaction 7399 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-6 + O2 <=> I3C6D15 + HO2 # Reaction 7400 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5 + O2 <=> I3C6D25 + HO2 # Reaction 7401 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-6 + O2 <=> I3C6D25 + HO2 # Reaction 7402 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-1 + O2 <=> I3C6D13 + HO2 # Reaction 7403 rate-constant: {A: 1.07, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2 + O2 <=> I3C6D13 + HO2 # Reaction 7404 rate-constant: {A: 1.07, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D13 + OH <=> I3C6D13-5 + H2O # Reaction 7405 rate-constant: {A: 2.76e+04, b: 2.64, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D13 + OH <=> I3C6D13-6 + H2O # Reaction 7406 rate-constant: {A: 1.37e+07, b: 1.813, Ea: 868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D15 + OH <=> I3C6D15-3 + H2O # Reaction 7407 rate-constant: {A: 614.0, b: 3.2, Ea: -3500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D15 + OH <=> I3C6D15-4 + H2O # Reaction 7408 rate-constant: {A: 1.37e+07, b: 1.813, Ea: 868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D25 + OH <=> I3C6D15-3 + H2O # Reaction 7409 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D25 + OH <=> I3C6D13-5 + H2O # Reaction 7410 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D13 + HO2 <=> I3C6D13-5 + H2O2 # Reaction 7411 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D13 + HO2 <=> I3C6D13-6 + H2O2 # Reaction 7412 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D15 + HO2 <=> I3C6D15-3 + H2O2 # Reaction 7413 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D15 + HO2 <=> I3C6D15-4 + H2O2 # Reaction 7414 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D25 + HO2 <=> I3C6D15-3 + H2O2 # Reaction 7415 rate-constant: {A: 0.173, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D25 + HO2 <=> I3C6D13-5 + H2O2 # Reaction 7416 rate-constant: {A: 0.173, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H612 + C2H3 <=> I3C6D13-5 # Reaction 7417 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H5-I + C2H4 <=> I3C6D13-6 # Reaction 7418 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D15-3 + O2 <=> C2H3COCH3 + CH2CHO # Reaction 7419 rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + C2H3 <=> I3C6D15-4 # Reaction 7420 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3 + HO2 <=> I3C6D1-3O + OH # Reaction 7421 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5 + HO2 <=> I3C6D2-5O + OH # Reaction 7422 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2 + HO2 <=> I3C6D3-2O + OH # Reaction 7423 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3 + HO2 <=> I3C6D1-3OOH # Reaction 7424 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 10.3, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 1.85e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 1.01e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 7.45e+14, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 9.25e+16, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 1.44e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 1.73e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 2.67e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5 + HO2 <=> I3C6D2-5OOH # Reaction 7425 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2 + HO2 <=> I3C6D3-2OOH # Reaction 7426 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 10.3, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 1.85e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 1.01e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 7.45e+14, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 9.25e+16, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 1.44e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 1.73e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 2.67e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3 + CH3O2 <=> I3C6D1-3O + CH3O # Reaction 7427 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5 + CH3O2 <=> I3C6D2-5O + CH3O # Reaction 7428 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2 + CH3O2 <=> I3C6D3-2O + CH3O # Reaction 7429 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3 + C2H5O2 <=> I3C6D1-3O + C2H5O # Reaction 7430 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5 + C2H5O2 <=> I3C6D2-5O + C2H5O # Reaction 7431 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2 + C2H5O2 <=> I3C6D3-2O + C2H5O # Reaction 7432 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.89e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.47e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3O <=> C2H5COCH3 + C2H3 # Reaction 7433 rate-constant: {A: 7.813e+13, b: -0.25, Ea: 2.233e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-4O <=> C5H91-3 + CH2O # Reaction 7434 rate-constant: {A: 4.47e+15, b: -1.13, Ea: 4140.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-5O <=> C4H71-3 + CH3CHO # Reaction 7435 rate-constant: {A: 4.47e+15, b: -1.13, Ea: 4140.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H9-A + CH2O <=> I3C6D1-6O # Reaction 7436 rate-constant: {A: 6.25e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5O <=> C4H72-2 + CH3CHO # Reaction 7437 rate-constant: {A: 3.24e+22, b: -2.59, Ea: 3.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-6O <=> AC5H9-C + CH2O # Reaction 7438 rate-constant: {A: 6.88e+14, b: -0.89, Ea: 7260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-1O <=> AC5H9-A2 + CH2O # Reaction 7439 rate-constant: {A: 6.88e+14, b: -0.89, Ea: 7260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2O <=> C4H71-2 + CH3CHO # Reaction 7440 rate-constant: {A: 3.231e+22, b: -2.63, Ea: 3.031e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1 <=> C4H71-3 + C2H5 # Reaction 7441 rate-constant: {A: 1.302e+21, b: -1.639, Ea: 7.614e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2 <=> AC5H9-C + CH3 # Reaction 7442 rate-constant: {A: 1.9e+20, b: -1.582, Ea: 7.593e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3 <=> AC5H9-A2 + CH3 # Reaction 7443 rate-constant: {A: 3.8e+20, b: -1.582, Ea: 7.593e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + O2 <=> I3C6-1O2 # Reaction 7444 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + O2 <=> I3C6-2O2 # Reaction 7445 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + O2 <=> I3C6-3O2 # Reaction 7446 rate-constant: {A: 9.752e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + O2 <=> I3C6-4O2 # Reaction 7447 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + HO2 <=> I3C6-1O + OH # Reaction 7448 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + HO2 <=> I3C6-2O + OH # Reaction 7449 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + HO2 <=> I3C6-3O + OH # Reaction 7450 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + HO2 <=> I3C6-4O + OH # Reaction 7451 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + CH3O2 <=> I3C6-1O + CH3O # Reaction 7452 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + CH3O2 <=> I3C6-2O + CH3O # Reaction 7453 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + CH3O2 <=> I3C6-3O + CH3O # Reaction 7454 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + CH3O2 <=> I3C6-4O + CH3O # Reaction 7455 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + I3C6-1O2 <=> I3C6-1O + I3C6-1O # Reaction 7456 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + I3C6-1O2 <=> I3C6-2O + I3C6-1O # Reaction 7457 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + I3C6-1O2 <=> I3C6-3O + I3C6-1O # Reaction 7458 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + I3C6-1O2 <=> I3C6-4O + I3C6-1O # Reaction 7459 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + I3C6-2O2 <=> I3C6-1O + I3C6-2O # Reaction 7460 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + I3C6-2O2 <=> I3C6-2O + I3C6-2O # Reaction 7461 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + I3C6-2O2 <=> I3C6-3O + I3C6-2O # Reaction 7462 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + I3C6-2O2 <=> I3C6-4O + I3C6-2O # Reaction 7463 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + I3C6-3O2 <=> I3C6-1O + I3C6-3O # Reaction 7464 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + I3C6-3O2 <=> I3C6-2O + I3C6-3O # Reaction 7465 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + I3C6-3O2 <=> I3C6-3O + I3C6-3O # Reaction 7466 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + I3C6-3O2 <=> I3C6-4O + I3C6-3O # Reaction 7467 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1 + I3C6-4O2 <=> I3C6-1O + I3C6-4O # Reaction 7468 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2 + I3C6-4O2 <=> I3C6-2O + I3C6-4O # Reaction 7469 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3 + I3C6-4O2 <=> I3C6-3O + I3C6-4O # Reaction 7470 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4 + I3C6-4O2 <=> I3C6-4O + I3C6-4O # Reaction 7471 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 <=> I3C6OOH1-2 # Reaction 7472 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 <=> I3C6OOH1-3 # Reaction 7473 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 <=> I3C6OOH1-4 # Reaction 7474 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 <=> I3C6OOH1-5 # Reaction 7475 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 <=> I3C6OOH1-6 # Reaction 7476 rate-constant: {A: 2.94e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6OOH2-1 # Reaction 7477 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6OOH2-3 # Reaction 7478 rate-constant: {A: 7.45e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6OOH2-4 # Reaction 7479 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6OOH2-5 # Reaction 7480 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6OOH2-6 # Reaction 7481 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 <=> I3C6OOH3-1 # Reaction 7482 rate-constant: {A: 3.01e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 <=> I3C6OOH3-2 # Reaction 7483 rate-constant: {A: 1.3e+10, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 <=> I3C6OOH3-4 # Reaction 7484 rate-constant: {A: 3.01e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 <=> I3C6OOH4-1 # Reaction 7485 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 <=> I3C6OOH4-2 # Reaction 7486 rate-constant: {A: 2.72e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 <=> I3C6OOH4-3 # Reaction 7487 rate-constant: {A: 4.62e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 <=> I3C6D1 + HO2 # Reaction 7488 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6D1 + HO2 # Reaction 7489 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 <=> I3C6D2 + HO2 # Reaction 7490 rate-constant: {A: 7.0e+10, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 <=> I3C6D2 + HO2 # Reaction 7491 rate-constant: {A: 3.36e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 <=> I3C6D3 + HO2 # Reaction 7492 rate-constant: {A: 1.84e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 <=> I3C6D3 + HO2 # Reaction 7493 rate-constant: {A: 2.52e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + HO2 <=> I3C6-1OOH + O2 # Reaction 7494 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + HO2 <=> I3C6-2OOH + O2 # Reaction 7495 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + HO2 <=> I3C6-3OOH + O2 # Reaction 7496 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + HO2 <=> I3C6-4OOH + O2 # Reaction 7497 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + H2O2 <=> I3C6-1OOH + HO2 # Reaction 7498 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + H2O2 <=> I3C6-2OOH + HO2 # Reaction 7499 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + H2O2 <=> I3C6-3OOH + HO2 # Reaction 7500 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + H2O2 <=> I3C6-4OOH + HO2 # Reaction 7501 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + I3C6 <=> I3C6-1OOH + I3C6-1 # Reaction 7502 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + I3C6 <=> I3C6-2OOH + I3C6-1 # Reaction 7503 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6 <=> I3C6-3OOH + I3C6-1 # Reaction 7504 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6 <=> I3C6-4OOH + I3C6-1 # Reaction 7505 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + I3C6 <=> I3C6-1OOH + I3C6-2 # Reaction 7506 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + I3C6 <=> I3C6-2OOH + I3C6-2 # Reaction 7507 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6 <=> I3C6-3OOH + I3C6-2 # Reaction 7508 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6 <=> I3C6-4OOH + I3C6-2 # Reaction 7509 rate-constant: {A: 2.016e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + I3C6 <=> I3C6-1OOH + I3C6-3 # Reaction 7510 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + I3C6 <=> I3C6-2OOH + I3C6-3 # Reaction 7511 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6 <=> I3C6-3OOH + I3C6-3 # Reaction 7512 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6 <=> I3C6-4OOH + I3C6-3 # Reaction 7513 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + I3C6 <=> I3C6-1OOH + I3C6-4 # Reaction 7514 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + I3C6 <=> I3C6-2OOH + I3C6-4 # Reaction 7515 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6 <=> I3C6-3OOH + I3C6-4 # Reaction 7516 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6 <=> I3C6-4OOH + I3C6-4 # Reaction 7517 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + CH3O2 => I3C6-1O + CH3O + O2 # Reaction 7518 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + CH3O2 => I3C6-2O + CH3O + O2 # Reaction 7519 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + CH3O2 => I3C6-3O + CH3O + O2 # Reaction 7520 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + CH3O2 => I3C6-4O + CH3O + O2 # Reaction 7521 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1O2 + I3C6-1O2 => I3C6-1O + I3C6-1O + O2 # Reaction 7522 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + I3C6-1O2 => I3C6-2O + I3C6-1O + O2 # Reaction 7523 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6-1O2 => I3C6-3O + I3C6-1O + O2 # Reaction 7524 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6-1O2 => I3C6-4O + I3C6-1O + O2 # Reaction 7525 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2O2 + I3C6-2O2 => I3C6-2O + I3C6-2O + O2 # Reaction 7526 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6-2O2 => I3C6-3O + I3C6-2O + O2 # Reaction 7527 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6-2O2 => I3C6-4O + I3C6-2O + O2 # Reaction 7528 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3O2 + I3C6-3O2 => I3C6-3O + I3C6-3O + O2 # Reaction 7529 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6-3O2 => I3C6-4O + I3C6-3O + O2 # Reaction 7530 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4O2 + I3C6-4O2 => I3C6-4O + I3C6-4O + O2 # Reaction 7531 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-1OOH <=> I3C6-1O + OH # Reaction 7532 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-2OOH <=> I3C6-2O + OH # Reaction 7533 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-3OOH <=> I3C6-3O + OH # Reaction 7534 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6-4OOH <=> I3C6-4O + OH # Reaction 7535 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + AC5H11 <=> I3C6-1O # Reaction 7536 rate-constant: {A: 6.25e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3 <=> I3C6-2O # Reaction 7537 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + SC4H9 <=> I3C6-2O # Reaction 7538 rate-constant: {A: 7.5e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COC2H5 + CH3 <=> I3C6-3O # Reaction 7539 rate-constant: {A: 8.5e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COCH3 + C2H5 <=> I3C6-3O # Reaction 7540 rate-constant: {A: 8.5e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 + CH2O <=> I3C6-4O # Reaction 7541 rate-constant: {A: 6.25e+10, b: 0.0, Ea: 1.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2 <=> I3C6O1-2 + OH # Reaction 7542 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8777.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3 <=> I3C6O1-3 + OH # Reaction 7543 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.47043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4 <=> I3C6O1-4 + OH # Reaction 7544 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5 <=> I3C6O1-5 + OH # Reaction 7545 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 8676.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6 <=> I3C6O1-6 + OH # Reaction 7546 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.0604e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1 <=> I3C6O1-2 + OH # Reaction 7547 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.04357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3 <=> I3C6O2-3 + OH # Reaction 7548 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8378.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4 <=> I3C6O2-4 + OH # Reaction 7549 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61181e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5 <=> I3C6O2-5 + OH # Reaction 7550 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.6396e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6 <=> I3C6O1-5 + OH # Reaction 7551 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9748.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1 <=> I3C6O1-3 + OH # Reaction 7552 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2 <=> I3C6O2-3 + OH # Reaction 7553 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.10165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-4 <=> I3C6O3-4 + OH # Reaction 7554 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.16865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1 <=> I3C6O1-4 + OH # Reaction 7555 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2 <=> I3C6O2-4 + OH # Reaction 7556 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.54036e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3 <=> I3C6O3-4 + OH # Reaction 7557 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8390.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2 <=> I3C6D1 + HO2 # Reaction 7558 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1 <=> I3C6D1 + HO2 # Reaction 7559 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3 <=> I3C6D2 + HO2 # Reaction 7560 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2 <=> I3C6D2 + HO2 # Reaction 7561 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-4 <=> I3C6D3 + HO2 # Reaction 7562 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3 <=> I3C6D3 + HO2 # Reaction 7563 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3 => AC5H10 + CH2O + OH # Reaction 7564 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.62971e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4 => CH3CHO + C4H8-1 + OH # Reaction 7565 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.3542e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5 => CH3CHO + C4H8-2 + OH # Reaction 7566 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.37381e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1 => C2H5COCH3 + C2H4 + OH # Reaction 7567 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.32163e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2 => C5H10-2 + CH2O + OH # Reaction 7568 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.61964e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4 <=> C4H8-1 + C2H4O2H # Reaction 7569 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.56905e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5 <=> C4H8-2 + C2H4O2H # Reaction 7570 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.60346e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6 <=> C2H4 + C4H8OOH2-3 # Reaction 7571 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.61369e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1 <=> C2H4 + C4H8OOH1-2 # Reaction 7572 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.61369e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2 + O2 <=> I3C6OOH1-2O2 # Reaction 7573 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3 + O2 <=> I3C6OOH1-3O2 # Reaction 7574 rate-constant: {A: 4.876e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4 + O2 <=> I3C6OOH1-4O2 # Reaction 7575 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5 + O2 <=> I3C6OOH1-5O2 # Reaction 7576 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6 + O2 <=> I3C6OOH1-6O2 # Reaction 7577 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1 + O2 <=> I3C6OOH2-1O2 # Reaction 7578 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3 + O2 <=> I3C6OOH2-3O2 # Reaction 7579 rate-constant: {A: 4.876e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4 + O2 <=> I3C6OOH2-4O2 # Reaction 7580 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5 + O2 <=> I3C6OOH2-5O2 # Reaction 7581 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6 + O2 <=> I3C6OOH2-6O2 # Reaction 7582 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1 + O2 <=> I3C6OOH3-1O2 # Reaction 7583 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2 + O2 <=> I3C6OOH3-2O2 # Reaction 7584 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-4 + O2 <=> I3C6OOH3-4O2 # Reaction 7585 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1 + O2 <=> I3C6OOH4-1O2 # Reaction 7586 rate-constant: {A: 3.431e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2 + O2 <=> I3C6OOH4-2O2 # Reaction 7587 rate-constant: {A: 1.743e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3 + O2 <=> I3C6OOH4-3O2 # Reaction 7588 rate-constant: {A: 4.876e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2O2 <=> I3C6KET1-2 + OH # Reaction 7589 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6KET1-3 + OH # Reaction 7590 rate-constant: {A: 1.65e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4O2 <=> I3C6KET1-4 + OH # Reaction 7591 rate-constant: {A: 4770.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6KET1-5 + OH # Reaction 7592 rate-constant: {A: 1260.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6O2 <=> I3C6KET1-6 + OH # Reaction 7593 rate-constant: {A: 1110.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1O2 <=> I3C6KET2-1 + OH # Reaction 7594 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6KET2-3 + OH # Reaction 7595 rate-constant: {A: 2.62e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4O2 <=> I3C6KET2-4 + OH # Reaction 7596 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6KET2-5 + OH # Reaction 7597 rate-constant: {A: 175.0, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6O2 <=> I3C6KET2-6 + OH # Reaction 7598 rate-constant: {A: 377.0, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1O2 <=> I3C6KET4-1 + OH # Reaction 7599 rate-constant: {A: 4770.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6KET4-2 + OH # Reaction 7600 rate-constant: {A: 1.1e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3O2 <=> I3C6KET4-3 + OH # Reaction 7601 rate-constant: {A: 3.66e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1O2 <=> I3C6D1-3OOH + HO2 # Reaction 7602 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2O2 <=> I3C6D1-3OOH + HO2 # Reaction 7603 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1O2 <=> I3C6D1-4OOH + HO2 # Reaction 7604 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6D1-4OOH + HO2 # Reaction 7605 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6D1-5OOH + HO2 # Reaction 7606 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6O2 <=> I3C6D1-5OOH + HO2 # Reaction 7607 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6D1-6OOH + HO2 # Reaction 7608 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6O2 <=> I3C6D1-6OOH + HO2 # Reaction 7609 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2O2 <=> I3C6D2-1OOH + HO2 # Reaction 7610 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6D2-1OOH + HO2 # Reaction 7611 rate-constant: {A: 3.26e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6D2-4OOH + HO2 # Reaction 7612 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3O2 <=> I3C6D2-4OOH + HO2 # Reaction 7613 rate-constant: {A: 3.26e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6D2-5OOH + HO2 # Reaction 7614 rate-constant: {A: 1.68e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6D2-5OOH + HO2 # Reaction 7615 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6D2-6OOH + HO2 # Reaction 7616 rate-constant: {A: 3.26e+11, b: 0.58, Ea: 2.96e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6D2-6OOH + HO2 # Reaction 7617 rate-constant: {A: 1.05e+11, b: 0.71, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6D3-1OOH + HO2 # Reaction 7618 rate-constant: {A: 1.884e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4O2 <=> I3C6D3-1OOH + HO2 # Reaction 7619 rate-constant: {A: 3.78e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6D3-2OOH + HO2 # Reaction 7620 rate-constant: {A: 1.884e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4O2 <=> I3C6D3-2OOH + HO2 # Reaction 7621 rate-constant: {A: 3.78e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2O2 <=> I3C6Q12-3 # Reaction 7622 rate-constant: {A: 7.45e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2O2 <=> I3C6Q12-4 # Reaction 7623 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2O2 <=> I3C6Q12-5 # Reaction 7624 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-2O2 <=> I3C6Q12-6 # Reaction 7625 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6Q13-2 # Reaction 7626 rate-constant: {A: 6.51e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6Q13-4 # Reaction 7627 rate-constant: {A: 1.51e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6Q13-5 # Reaction 7628 rate-constant: {A: 6.51e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-3O2 <=> I3C6Q13-6 # Reaction 7629 rate-constant: {A: 1.5e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4O2 <=> I3C6Q14-2 # Reaction 7630 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4O2 <=> I3C6Q14-3 # Reaction 7631 rate-constant: {A: 2.31e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4O2 <=> I3C6Q14-5 # Reaction 7632 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-4O2 <=> I3C6Q14-6 # Reaction 7633 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6Q15-2 # Reaction 7634 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6Q15-3 # Reaction 7635 rate-constant: {A: 7.45e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6Q15-4 # Reaction 7636 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-5O2 <=> I3C6Q15-6 # Reaction 7637 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6O2 <=> I3C6Q16-2 # Reaction 7638 duplicate: true rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6O2 <=> I3C6Q16-2 # Reaction 7639 duplicate: true rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6O2 <=> I3C6Q16-3 # Reaction 7640 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH1-6O2 <=> I3C6Q16-4 # Reaction 7641 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1O2 <=> I3C6Q12-3 # Reaction 7642 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1O2 <=> I3C6Q12-4 # Reaction 7643 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1O2 <=> I3C6Q12-5 # Reaction 7644 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-1O2 <=> I3C6Q12-6 # Reaction 7645 rate-constant: {A: 2.94e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6Q23-1 # Reaction 7646 rate-constant: {A: 1.5e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6Q23-4 # Reaction 7647 rate-constant: {A: 1.51e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6Q23-5 # Reaction 7648 rate-constant: {A: 6.51e+09, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-3O2 <=> I3C6Q23-6 # Reaction 7649 rate-constant: {A: 1.5e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4O2 <=> I3C6Q24-1 # Reaction 7650 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4O2 <=> I3C6Q24-3 # Reaction 7651 rate-constant: {A: 2.31e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4O2 <=> I3C6Q24-5 # Reaction 7652 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-4O2 <=> I3C6Q24-6 # Reaction 7653 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6Q25-1 # Reaction 7654 duplicate: true rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6Q25-1 # Reaction 7655 duplicate: true rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6Q25-3 # Reaction 7656 rate-constant: {A: 7.45e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-5O2 <=> I3C6Q25-4 # Reaction 7657 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6O2 <=> I3C6Q15-6 # Reaction 7658 rate-constant: {A: 2.94e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6O2 <=> I3C6Q15-3 # Reaction 7659 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6O2 <=> I3C6Q15-4 # Reaction 7660 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH2-6O2 <=> I3C6Q15-2 # Reaction 7661 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1O2 <=> I3C6Q13-2 # Reaction 7662 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1O2 <=> I3C6Q13-4 # Reaction 7663 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1O2 <=> I3C6Q13-5 # Reaction 7664 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-1O2 <=> I3C6Q13-6 # Reaction 7665 rate-constant: {A: 2.94e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2O2 <=> I3C6Q23-1 # Reaction 7666 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2O2 <=> I3C6Q23-4 # Reaction 7667 rate-constant: {A: 1.44e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2O2 <=> I3C6Q23-5 # Reaction 7668 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-2O2 <=> I3C6Q23-6 # Reaction 7669 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-4O2 <=> I3C6Q34-1 # Reaction 7670 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH3-4O2 <=> I3C6Q34-2 # Reaction 7671 rate-constant: {A: 2.72e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1O2 <=> I3C6Q14-2 # Reaction 7672 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1O2 <=> I3C6Q14-3 # Reaction 7673 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1O2 <=> I3C6Q14-5 # Reaction 7674 rate-constant: {A: 3.72e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-1O2 <=> I3C6Q14-6 # Reaction 7675 rate-constant: {A: 2.94e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6Q24-1 # Reaction 7676 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6Q24-3 # Reaction 7677 rate-constant: {A: 7.45e+09, b: 0.6, Ea: 2.73e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6Q24-5 # Reaction 7678 rate-constant: {A: 7.03e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-2O2 <=> I3C6Q24-6 # Reaction 7679 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3O2 <=> I3C6Q34-1 # Reaction 7680 rate-constant: {A: 3.01e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6OOH4-3O2 <=> I3C6Q34-2 # Reaction 7681 rate-constant: {A: 1.3e+10, b: 0.7, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-4 => HO2CH2CHO + C4H8-1 + OH # Reaction 7682 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.54586e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-5 => HO2CH2CHO + C4H8-2 + OH # Reaction 7683 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.56547e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-6 => NC4KET24 + C2H4 + OH # Reaction 7684 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.34337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-5 => C5H92-5OOH + CH2O + OH # Reaction 7685 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.06224e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-4 => C4H71-4OOH + CH3CHO + OH # Reaction 7686 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.3542e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-3 => C5H9A-DOOH + CH2O + OH # Reaction 7687 rate-constant: {A: 6.162e+13, b: 0.0, Ea: 2.62972e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-6 => NC4KET23 + C2H4 + OH # Reaction 7688 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.34337e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-5 => C4H72-1OOH + CH3CHO + OH # Reaction 7689 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.54979e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-5 => C5H92-4OOH + CH2O + OH # Reaction 7690 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.80357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-4 => C4H71-3OOH + CH3CHO + OH # Reaction 7691 rate-constant: {A: 6.162e+13, b: 0.0, Ea: 2.53601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q34-1 => NC4KET21 + C2H4 + OH # Reaction 7692 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.53154e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-5 <=> C4H72-1OOH + C2H4O2H # Reaction 7693 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.68889e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-6 <=> C4H72-3,4OOH + C2H4 # Reaction 7694 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.61369e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-6 <=> C4H72-1,4OOH + C2H4 # Reaction 7695 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.39032e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-4 <=> C4H71-4OOH + C2H4O2H # Reaction 7696 rate-constant: {A: 2.784e+14, b: 0.0, Ea: 2.56905e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-6 <=> C4H72-1,3OOH + C2H4 # Reaction 7697 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.61369e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-2 <=> I3C6KET1-2O + OH # Reaction 7698 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-3 <=> I3C6KET1-3O + OH # Reaction 7699 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-4 <=> I3C6KET1-4O + OH # Reaction 7700 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-5 <=> I3C6KET1-5O + OH # Reaction 7701 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-6 <=> I3C6KET1-6O + OH # Reaction 7702 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-1 <=> I3C6KET2-1O + OH # Reaction 7703 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-3 <=> I3C6KET2-3O + OH # Reaction 7704 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-4 <=> I3C6KET2-4O + OH # Reaction 7705 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-5 <=> I3C6KET2-5O + OH # Reaction 7706 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-6 <=> I3C6KET2-6O + OH # Reaction 7707 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET4-1 <=> I3C6KET4-1O + OH # Reaction 7708 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET4-2 <=> I3C6KET4-2O + OH # Reaction 7709 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET4-3 <=> I3C6KET4-3O + OH # Reaction 7710 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-2O <=> HCO + SC4H9CHO # Reaction 7711 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-3O <=> CH2CHO + C2H5COCH3 # Reaction 7712 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-4O <=> PC4H8CHO-2 + CH2O # Reaction 7713 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-5O <=> C3H6CHO-2 + CH3CHO # Reaction 7714 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET1-6O <=> DC5H9O-A + CH2O # Reaction 7715 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-1O <=> SC4H9CO + CH2O # Reaction 7716 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-3O <=> CH3CO + C2H5COCH3 # Reaction 7717 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-4O <=> CH3CH2CHCOCH3 + CH2O # Reaction 7718 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-5O <=> CH3CHCOCH3 + CH3CHO # Reaction 7719 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET2-6O <=> IC5Y3-1J + CH2O # Reaction 7720 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET4-1O <=> SC4H8CHO-1 + CH2O # Reaction 7721 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET4-2O <=> C3H6CHO-1 + CH3CHO # Reaction 7722 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6KET4-3O <=> HCO + C2H5COC2H5 # Reaction 7723 rate-constant: {A: 5.8e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-3 <=> I3C6D2-1OOH + HO2 # Reaction 7724 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-2 <=> I3C6D2-1OOH + HO2 # Reaction 7725 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-2 <=> I3C6D1-3OOH + HO2 # Reaction 7726 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-4 <=> I3C6D3-1OOH + HO2 # Reaction 7727 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-5 <=> I3C6D2-6OOH + HO2 # Reaction 7728 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-2 <=> I3C6D1-4OOH + HO2 # Reaction 7729 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-3 <=> I3C6D3-1OOH + HO2 # Reaction 7730 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-2 <=> I3C6D1-5OOH + HO2 # Reaction 7731 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-3 <=> I3C6D2-6OOH + HO2 # Reaction 7732 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-6 <=> I3C6D1-6OOH + HO2 # Reaction 7733 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-2 <=> I3C6D1-6OOH + HO2 # Reaction 7734 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-1 <=> I3C6D1-3OOH + HO2 # Reaction 7735 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-4 <=> I3C6D3-2OOH + HO2 # Reaction 7736 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-5 <=> I3C6D2-5OOH + HO2 # Reaction 7737 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-1 <=> I3C6D1-4OOH + HO2 # Reaction 7738 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-3 <=> I3C6D2-4OOH + HO2 # Reaction 7739 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-3 <=> I3C6D3-2OOH + HO2 # Reaction 7740 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-1 <=> I3C6D1-5OOH + HO2 # Reaction 7741 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-3 <=> I3C6D2-5OOH + HO2 # Reaction 7742 rate-constant: {A: 7.82e+09, b: 0.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q34-2 <=> I3C6D2-4OOH + HO2 # Reaction 7743 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3OOH => C2H3COCH3 + C2H5 + OH # Reaction 7744 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-3OOH => C2H3 + C2H5COCH3 + OH # Reaction 7745 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-1OOH => AC5H9-A2 + CH2O + OH # Reaction 7746 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-6OOH => AC5H9-C + CH2O + OH # Reaction 7747 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-4OOH => C5H91-3 + CH2O + OH # Reaction 7748 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-5OOH => C4H71-3 + CH3CHO + OH # Reaction 7749 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D1-6OOH => CC5H9-A + CH2O + OH # Reaction 7750 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D3-2OOH => C4H71-2 + CH3CHO + OH # Reaction 7751 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6D2-5OOH => C4H72-2 + CH3CHO + OH # Reaction 7752 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-3 <=> I3C6O23-1OOH + OH # Reaction 7753 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8378.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-3 <=> I3C6O13-2OOH + OH # Reaction 7754 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.48715e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-4 <=> I3C6O24-1OOH + OH # Reaction 7755 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61181e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-4 <=> I3C6O14-2OOH + OH # Reaction 7756 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-5 <=> I3C6O25-1OOH + OH # Reaction 7757 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.6396e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-5 <=> I3C6O15-2OOH + OH # Reaction 7758 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 8676.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-6 <=> I3C6O15-6OOH + OH # Reaction 7759 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9748.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q12-6 <=> I3C6O16-2OOH + OH # Reaction 7760 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.0604e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-2 <=> I3C6O23-1OOH + OH # Reaction 7761 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.10165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-2 <=> I3C6O12-3OOH + OH # Reaction 7762 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8777.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-4 <=> I3C6O34-1OOH + OH # Reaction 7763 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.16865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-4 <=> I3C6O14-3OOH + OH # Reaction 7764 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8817.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-5 <=> I3C6O23-6OOH + OH # Reaction 7765 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.14764e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-5 <=> I3C6O15-3OOH + OH # Reaction 7766 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 8676.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-6 <=> I3C6O13-6OOH + OH # Reaction 7767 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q13-6 <=> I3C6O16-3OOH + OH # Reaction 7768 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.0604e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-2 <=> I3C6O24-1OOH + OH # Reaction 7769 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 2.14614e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-2 <=> I3C6O12-4OOH + OH # Reaction 7770 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.88823e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-3 <=> I3C6O34-1OOH + OH # Reaction 7771 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.84951e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-3 <=> I3C6O13-4OOH + OH # Reaction 7772 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 2.12182e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-5 <=> I3C6O24-6OOH + OH # Reaction 7773 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 2.17502e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-5 <=> I3C6O15-4OOH + OH # Reaction 7774 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.81968e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-6 <=> I3C6O14-6OOH + OH # Reaction 7775 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q14-6 <=> I3C6O16-4OOH + OH # Reaction 7776 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.74517e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-2 <=> I3C6O25-1OOH + OH # Reaction 7777 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61072e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-2 <=> I3C6O12-5OOH + OH # Reaction 7778 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8777.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-3 <=> I3C6O23-6OOH + OH # Reaction 7779 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8378.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-3 <=> I3C6O13-5OOH + OH # Reaction 7780 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.48715e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-4 <=> I3C6O24-6OOH + OH # Reaction 7781 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61181e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-4 <=> I3C6O14-5OOH + OH # Reaction 7782 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-6 <=> I3C6O12-6OOH + OH # Reaction 7783 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.04357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q15-6 <=> I3C6O16-2OOH + OH # Reaction 7784 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.0645e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-2 <=> I3C6O15-6OOH + OH # Reaction 7785 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 8243.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-2 <=> I3C6O12-6OOH + OH # Reaction 7786 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8777.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-3 <=> I3C6O13-6OOH + OH # Reaction 7787 rate-constant: {A: 2.536e+12, b: 0.0, Ea: 1.47043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q16-4 <=> I3C6O14-6OOH + OH # Reaction 7788 rate-constant: {A: 1.108e+11, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-1 <=> I3C6O13-2OOH + OH # Reaction 7789 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75698e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-1 <=> I3C6O12-3OOH + OH # Reaction 7790 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.04357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-4 <=> I3C6O34-2OOH + OH # Reaction 7791 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.1626e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-4 <=> I3C6O24-3OOH + OH # Reaction 7792 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61181e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-5 <=> I3C6O23-5OOH + OH # Reaction 7793 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.10165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-5 <=> I3C6O25-3OOH + OH # Reaction 7794 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61072e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-6 <=> I3C6O13-5OOH + OH # Reaction 7795 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q23-6 <=> I3C6O15-3OOH + OH # Reaction 7796 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9748.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-1 <=> I3C6O14-2OOH + OH # Reaction 7797 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8817.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-1 <=> I3C6O12-4OOH + OH # Reaction 7798 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.04357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-3 <=> I3C6O34-2OOH + OH # Reaction 7799 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8390.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-3 <=> I3C6O23-4OOH + OH # Reaction 7800 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8378.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-5 <=> I3C6O24-5OOH + OH # Reaction 7801 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.54036e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-5 <=> I3C6O25-4OOH + OH # Reaction 7802 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.6396e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-6 <=> I3C6O14-5OOH + OH # Reaction 7803 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q24-6 <=> I3C6O15-4OOH + OH # Reaction 7804 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9748.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-1 <=> I3C6O15-2OOH + OH # Reaction 7805 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 9748.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-1 <=> I3C6O12-5OOH + OH # Reaction 7806 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.03752e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-3 <=> I3C6O23-5OOH + OH # Reaction 7807 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 8378.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q25-4 <=> I3C6O24-5OOH + OH # Reaction 7808 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.61181e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q34-1 <=> I3C6O14-3OOH + OH # Reaction 7809 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q34-1 <=> I3C6O13-4OOH + OH # Reaction 7810 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q34-2 <=> I3C6O24-3OOH + OH # Reaction 7811 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.51148e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6Q34-2 <=> I3C6O23-4OOH + OH # Reaction 7812 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.10165e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O12-3OOH => CH2CHO + C2H5COCH3 + OH # Reaction 7813 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O12-4OOH => C5H9O2-1 + CH2O + OH # Reaction 7814 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O12-5OOH => CH3CHO + C4H7O2-1 + OH # Reaction 7815 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O12-6OOH => IC5O34-1J + CH2O + OH # Reaction 7816 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O13-2OOH => C2H5COCH3 + CH2CHO + OH # Reaction 7817 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O13-4OOH => CH2CH2COC2H5 + CH2O + OH # Reaction 7818 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O13-5OOH => CH2CH2COCH3 + CH3CHO + OH # Reaction 7819 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O13-6OOH => AC5H9O-D + CH2O + OH # Reaction 7820 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O14-2OOH => C4H8-1 + CH2OCHO + OH # Reaction 7821 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O14-3OOH => CH2CH2COC2H5 + CH2O + OH # Reaction 7822 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O14-5OOH => C4H7O1-4 + CH3CHO + OH # Reaction 7823 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O14-6OOH => C4H71-4 + 2 CH2O + OH # Reaction 7824 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O15-2OOH => SC4H8CHO-3 + CH2O + OH # Reaction 7825 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O15-3OOH => CH2CH2COCH3 + CH3CHO + OH # Reaction 7826 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O15-4OOH => C5H9O2-5 + CH2O + OH # Reaction 7827 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O15-6OOH => C4H8CHO4-2 + CH2O + OH # Reaction 7828 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O16-2OOH => C4H8CHO4-2 + CH2O + OH # Reaction 7829 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O16-4OOH => C5H9O15-3 + CH2O + OH # Reaction 7830 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O23-1OOH => SC4H8CHO-2 + CH2O + OH # Reaction 7831 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O23-4OOH => CH3CHCOC2H5 + CH2O + OH # Reaction 7832 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O23-5OOH => CH3CHCOCH3 + CH3CHO + OH # Reaction 7833 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O23-6OOH => AC5H9O-C + CH2O + OH # Reaction 7834 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O24-1OOH => SC4H8CHO-1 + CH2O + OH # Reaction 7835 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O24-3OOH => CH3CHO + C2H5COCH2 + OH # Reaction 7836 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O24-5OOH => C4H7O2-1 + CH3CHO + OH # Reaction 7837 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O24-6OOH => C4H71-3 + 2 CH2O + OH # Reaction 7838 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O25-1OOH => SC4H8CHO-3 + CH2O + OH # Reaction 7839 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O25-3OOH => CH3CHCOCH3 + CH3CHO + OH # Reaction 7840 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O25-4OOH => C5H9O2-4 + CH2O + OH # Reaction 7841 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O34-1OOH => AC5H9O-A2 + CH2O + OH # Reaction 7842 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O34-2OOH => CH3CHO + C2H5COCH2 + OH # Reaction 7843 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-2 + OH => SC3H5CHO + C2H5 + H2O # Reaction 7844 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-2 + OH => SC4H9 + CH2CO + H2O # Reaction 7845 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-3 + OH => AC5H10 + HCO + H2O # Reaction 7846 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-4 + OH => CH2CHO + C4H8-1 + H2O # Reaction 7847 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-4 + OH => C2H4 + C3H6CHO-1 + H2O # Reaction 7848 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-5 + OH => CH2CHO + C4H8-2 + H2O # Reaction 7849 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-5 + OH => CH3CHCOCH3 + C2H4 + H2O # Reaction 7850 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-6 + OH => C2H4 + C3H6CHO-2 + H2O # Reaction 7851 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-3 + OH => IC3H5COCH3 + CH3 + H2O # Reaction 7852 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-4 + OH => CH3CO + C4H8-1 + H2O # Reaction 7853 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-4 + OH => SC3H5CHO + C2H5 + H2O # Reaction 7854 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-5 + OH => CH3CO + C4H8-2 + H2O # Reaction 7855 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-2 + HO2 => SC3H5CHO + C2H5 + H2O2 # Reaction 7856 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-2 + HO2 => SC4H9 + CH2CO + H2O2 # Reaction 7857 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-3 + HO2 => AC5H10 + HCO + H2O2 # Reaction 7858 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-4 + HO2 => CH2CHO + C4H8-1 + H2O2 # Reaction 7859 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-4 + HO2 => C2H4 + C3H6CHO-1 + H2O2 # Reaction 7860 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-5 + HO2 => CH2CHO + C4H8-2 + H2O2 # Reaction 7861 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-5 + HO2 => CH3CHCOCH3 + C2H4 + H2O2 # Reaction 7862 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O1-6 + HO2 => C2H4 + C3H6CHO-2 + H2O2 # Reaction 7863 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-3 + HO2 => IC3H5COCH3 + CH3 + H2O2 # Reaction 7864 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-4 + HO2 => CH3CO + C4H8-1 + H2O2 # Reaction 7865 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-4 + HO2 => SC3H5CHO + C2H5 + H2O2 # Reaction 7866 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: I3C6O2-5 + HO2 => CH3CO + C4H8-2 + H2O2 # Reaction 7867 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + CH2CHO <=> DC5H9O-A # Reaction 7868 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + C4H71-4 <=> C5H9O15-3 # Reaction 7869 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + O2 <=> SC4H9CO + HO2 # Reaction 7870 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + OH <=> SC4H9CO + H2O # Reaction 7871 rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + H <=> SC4H9CO + H2 # Reaction 7872 rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + O <=> SC4H9CO + OH # Reaction 7873 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + HO2 <=> SC4H9CO + H2O2 # Reaction 7874 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3 <=> SC4H9CO + CH4 # Reaction 7875 rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3O <=> SC4H9CO + CH3OH # Reaction 7876 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3O2 <=> SC4H9CO + CH3O2H # Reaction 7877 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + OH <=> SC4H8CHO-1 + H2O # Reaction 7878 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + OH <=> SC4H8CHO-2 + H2O # Reaction 7879 rate-constant: {A: 552.0, b: 3.12, Ea: -1176.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + OH <=> SC4H8CHO-3 + H2O # Reaction 7880 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + OH <=> C4H8CHO4-2 + H2O # Reaction 7881 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + HO2 <=> SC4H8CHO-1 + H2O2 # Reaction 7882 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + HO2 <=> SC4H8CHO-2 + H2O2 # Reaction 7883 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + HO2 <=> SC4H8CHO-3 + H2O2 # Reaction 7884 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + HO2 <=> C4H8CHO4-2 + H2O2 # Reaction 7885 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3O2 <=> SC4H8CHO-1 + CH3O2H # Reaction 7886 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3O2 <=> SC4H8CHO-2 + CH3O2H # Reaction 7887 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3O2 <=> SC4H8CHO-3 + CH3O2H # Reaction 7888 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CHO + CH3O2 <=> C4H8CHO4-2 + CH3O2H # Reaction 7889 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9 + HCO <=> SC4H9CHO # Reaction 7890 rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9CO <=> SC4H9 + CO # Reaction 7891 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3CHO + C2H5 <=> SC4H8CHO-1 # Reaction 7892 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + C4H8-1 <=> SC4H8CHO-1 # Reaction 7893 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + IC3H5CHO <=> SC4H8CHO-2 # Reaction 7894 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + C4H8-2 <=> SC4H8CHO-3 # Reaction 7895 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC3H5CHO + CH3 <=> SC4H8CHO-3 # Reaction 7896 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COC2H5 + CH3O2 <=> CH2CH2COC2H5 + CH3O2H # Reaction 7897 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5COC2H5 + CH3O2 <=> CH3CHCOC2H5 + CH3O2H # Reaction 7898 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + O <=> B13DE2MJ + OH # Reaction 7899 rate-constant: {A: 1.05e+12, b: 0.7, Ea: 5884.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + H <=> NEC6 # Reaction 7900 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + H <=> NEC6 # Reaction 7901 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + H <=> NEC6 # Reaction 7902 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BC5H11 + CH3 <=> NEC6 # Reaction 7903 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9 + C2H5 <=> NEC6 # Reaction 7904 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEOC5H11 + CH3 <=> NEC6 # Reaction 7905 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + H <=> NEC6-1 + H2 # Reaction 7906 rate-constant: {A: 5.235e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + H <=> NEC6-3 + H2 # Reaction 7907 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + H <=> NEC6-4 + H2 # Reaction 7908 rate-constant: {A: 1.745e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O <=> NEC6-1 + OH # Reaction 7909 rate-constant: {A: 1.695e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O <=> NEC6-3 + OH # Reaction 7910 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O <=> NEC6-4 + OH # Reaction 7911 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + OH <=> NEC6-1 + H2O # Reaction 7912 rate-constant: {A: 4.92e+07, b: 1.76, Ea: 743.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + OH <=> NEC6-3 + H2O # Reaction 7913 rate-constant: {A: 5.72e+06, b: 1.811, Ea: -1015.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + OH <=> NEC6-4 + H2O # Reaction 7914 rate-constant: {A: 1.365e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3 <=> NEC6-1 + CH4 # Reaction 7915 rate-constant: {A: 1.356, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3 <=> NEC6-3 + CH4 # Reaction 7916 rate-constant: {A: 1.51, b: 3.46, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3 <=> NEC6-4 + CH4 # Reaction 7917 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + HO2 <=> NEC6-1 + H2O2 # Reaction 7918 rate-constant: {A: 31.2, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + HO2 <=> NEC6-3 + H2O2 # Reaction 7919 rate-constant: {A: 63.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + HO2 <=> NEC6-4 + H2O2 # Reaction 7920 rate-constant: {A: 10.4, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3O2 <=> NEC6-1 + CH3O2H # Reaction 7921 rate-constant: {A: 2.085, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3O2 <=> NEC6-3 + CH3O2H # Reaction 7922 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3O2 <=> NEC6-4 + CH3O2H # Reaction 7923 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3O <=> NEC6-1 + CH3OH # Reaction 7924 rate-constant: {A: 6.51e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3O <=> NEC6-3 + CH3OH # Reaction 7925 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + CH3O <=> NEC6-4 + CH3OH # Reaction 7926 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O2 <=> NEC6-1 + HO2 # Reaction 7927 rate-constant: {A: 6.3e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O2 <=> NEC6-3 + HO2 # Reaction 7928 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O2 <=> NEC6-4 + HO2 # Reaction 7929 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + C2H5 <=> NEC6-1 + C2H6 # Reaction 7930 rate-constant: {A: 1.5e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + C2H5 <=> NEC6-3 + C2H6 # Reaction 7931 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + C2H5 <=> NEC6-4 + C2H6 # Reaction 7932 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + C2H3 <=> NEC6-1 + C2H4 # Reaction 7933 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + C2H3 <=> NEC6-3 + C2H4 # Reaction 7934 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + C2H3 <=> NEC6-4 + C2H4 # Reaction 7935 rate-constant: {A: 5.0e+11, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O2CHO <=> NEC6-1 + HO2CHO # Reaction 7936 rate-constant: {A: 2.085, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O2CHO <=> NEC6-3 + HO2CHO # Reaction 7937 rate-constant: {A: 10.2, b: 3.58, Ea: 1.481e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6 + O2CHO <=> NEC6-4 + HO2CHO # Reaction 7938 rate-constant: {A: 0.695, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 <=> IC4H8 + C2H5 # Reaction 7939 rate-constant: {A: 1.926e+17, b: -1.25, Ea: 2.95063e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 <=> AC5H10 + CH3 # Reaction 7940 rate-constant: {A: 1.75e+15, b: -0.31, Ea: 3.16195e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 <=> BC5H10 + CH3 # Reaction 7941 rate-constant: {A: 1.896e+16, b: -0.56, Ea: 3.27235e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 <=> TC4H9 + C2H4 # Reaction 7942 rate-constant: {A: 1.1e+20, b: -1.87, Ea: 2.54287e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + O2 <=> NEC6D3 + HO2 # Reaction 7943 rate-constant: {A: 26.45, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + O2 <=> NEC6D3 + HO2 # Reaction 7944 rate-constant: {A: 8.047, b: 3.32, Ea: 1.28572e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + OH <=> NEC6D3-1 + H2O # Reaction 7945 rate-constant: {A: 4.92e+07, b: 1.76, Ea: 743.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + O <=> NEC6D3-1 + OH # Reaction 7946 rate-constant: {A: 1.695e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + H <=> NEC6D3-1 + H2 # Reaction 7947 rate-constant: {A: 5.235e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + CH3 <=> NEC6D3-1 + CH4 # Reaction 7948 rate-constant: {A: 1.356, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + HO2 <=> NEC6D3-1 + H2O2 # Reaction 7949 rate-constant: {A: 61.2, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + CH3O <=> NEC6D3-1 + CH3OH # Reaction 7950 rate-constant: {A: 6.51e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + CH3O2 <=> NEC6D3-1 + CH3O2H # Reaction 7951 rate-constant: {A: 2.085, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + O2 <=> NEC6D3-1 + HO2 # Reaction 7952 rate-constant: {A: 6.3e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + O2CHO <=> NEC6D3-1 + HO2CHO # Reaction 7953 rate-constant: {A: 2.085, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 <=> NEC6D3 + H # Reaction 7954 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 <=> NEC6D3 + H # Reaction 7955 rate-constant: {A: 1.29e+13, b: 0.0, Ea: 3.86e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + OH <=> CH3 + TC4H9CHO # Reaction 7956 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + OH <=> NEOC5H11 + CH2O # Reaction 7957 rate-constant: {A: 2.0e+10, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + OH <=> NEC6OH3-4J # Reaction 7958 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 + OH <=> NEC6OH4-3J # Reaction 7959 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OH3-4J + O2 <=> NEC6OH3-4O2 # Reaction 7960 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OH4-3J + O2 <=> NEC6OH4-3O2 # Reaction 7961 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OH3-4O2 => TC4H9CHO + CH2O + OH # Reaction 7962 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OH4-3O2 => TC4H9CHO + CH2O + OH # Reaction 7963 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3-1 <=> CH3 + B13DE2M # Reaction 7964 rate-constant: {A: 4.792e+17, b: -1.23, Ea: 2.964e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3-1 <=> C2H3 + IC4H8 # Reaction 7965 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3 <=> CC5H9-B + CH3 # Reaction 7966 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + O2 <=> NEC6-1O2 # Reaction 7967 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + O2 <=> NEC6-3O2 # Reaction 7968 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + O2 <=> NEC6-4O2 # Reaction 7969 rate-constant: {A: 9.752e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + HO2 <=> NEC6-1O + OH # Reaction 7970 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + HO2 <=> NEC6-3O + OH # Reaction 7971 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + HO2 <=> NEC6-4O + OH # Reaction 7972 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + CH3O2 <=> NEC6-1O + CH3O # Reaction 7973 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + CH3O2 <=> NEC6-3O + CH3O # Reaction 7974 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + CH3O2 <=> NEC6-4O + CH3O # Reaction 7975 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + NEC6-1O2 <=> NEC6-1O + NEC6-1O # Reaction 7976 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + NEC6-1O2 <=> NEC6-3O + NEC6-1O # Reaction 7977 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + NEC6-1O2 <=> NEC6-4O + NEC6-1O # Reaction 7978 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + NEC6-3O2 <=> NEC6-1O + NEC6-3O # Reaction 7979 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + NEC6-3O2 <=> NEC6-3O + NEC6-3O # Reaction 7980 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + NEC6-3O2 <=> NEC6-4O + I3C6-3O # Reaction 7981 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1 + NEC6-4O2 <=> NEC6-1O + NEC6-4O # Reaction 7982 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3 + NEC6-4O2 <=> NEC6-3O + NEC6-4O # Reaction 7983 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4 + NEC6-4O2 <=> NEC6-4O + NEC6-4O # Reaction 7984 rate-constant: {A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 <=> NEC6OOH1-1A # Reaction 7985 rate-constant: {A: 7.13e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 <=> NEC6OOH1-3 # Reaction 7986 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 <=> NEC6OOH1-4 # Reaction 7987 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 <=> NEC6OOH3-1 # Reaction 7988 rate-constant: {A: 4.32e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 <=> NEC6OOH3-4 # Reaction 7989 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 <=> NEC6OOH4-1 # Reaction 7990 rate-constant: {A: 3.7e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 <=> NEC6OOH4-3 # Reaction 7991 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 <=> NEC6D3 + HO2 # Reaction 7992 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 <=> NEC6D3 + HO2 # Reaction 7993 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + HO2 <=> NEC6-1OOH + O2 # Reaction 7994 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + HO2 <=> NEC6-3OOH + O2 # Reaction 7995 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + HO2 <=> NEC6-4OOH + O2 # Reaction 7996 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + H2O2 <=> NEC6-1OOH + HO2 # Reaction 7997 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + H2O2 <=> NEC6-3OOH + HO2 # Reaction 7998 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + H2O2 <=> NEC6-4OOH + HO2 # Reaction 7999 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + NEC6 <=> NEC6-1OOH + NEC6-1 # Reaction 8000 rate-constant: {A: 1.814e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + NEC6 <=> NEC6-3OOH + NEC6-1 # Reaction 8001 rate-constant: {A: 1.814e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + NEC6 <=> NEC6-4OOH + NEC6-1 # Reaction 8002 rate-constant: {A: 1.814e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + NEC6 <=> NEC6-1OOH + NEC6-3 # Reaction 8003 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + NEC6 <=> NEC6-3OOH + NEC6-3 # Reaction 8004 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + NEC6 <=> NEC6-4OOH + NEC6-3 # Reaction 8005 rate-constant: {A: 4.032e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + NEC6 <=> NEC6-1OOH + NEC6-4 # Reaction 8006 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + NEC6 <=> NEC6-3OOH + NEC6-4 # Reaction 8007 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + NEC6 <=> NEC6-4OOH + NEC6-4 # Reaction 8008 rate-constant: {A: 6.048e+12, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + CH3O2 => NEC6-1O + CH3O + O2 # Reaction 8009 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + CH3O2 => NEC6-3O + CH3O + O2 # Reaction 8010 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + CH3O2 => NEC6-4O + CH3O + O2 # Reaction 8011 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O2 + NEC6-1O2 => NEC6-1O + NEC6-1O + O2 # Reaction 8012 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + NEC6-1O2 => NEC6-3O + NEC6-1O + O2 # Reaction 8013 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + NEC6-1O2 => NEC6-4O + NEC6-1O + O2 # Reaction 8014 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O2 + NEC6-3O2 => NEC6-3O + NEC6-3O + O2 # Reaction 8015 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + NEC6-3O2 => NEC6-4O + NEC6-3O + O2 # Reaction 8016 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O2 + NEC6-4O2 => NEC6-4O + NEC6-4O + O2 # Reaction 8017 rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1OOH <=> NEC6-1O + OH # Reaction 8018 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3OOH <=> NEC6-3O + OH # Reaction 8019 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4OOH <=> NEC6-4O + OH # Reaction 8020 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-1O <=> CH2O + BC5H11 # Reaction 8021 rate-constant: {A: 5.5e+13, b: -0.21, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O <=> TC4H9CHO + CH3 # Reaction 8022 rate-constant: {A: 1.28e+22, b: -2.58, Ea: 2.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-3O <=> TC4H9 + CH3CHO # Reaction 8023 rate-constant: {A: 7.27e+18, b: -1.46, Ea: 1.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6-4O <=> NEOC5H11 + CH2O # Reaction 8024 rate-constant: {A: 1.83e+17, b: -1.28, Ea: 2.09e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1A <=> NEC6O1-1A + OH # Reaction 8025 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3 <=> NEC6O1-3 + OH # Reaction 8026 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.54036e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4 <=> NEC6O1-4 + OH # Reaction 8027 rate-constant: {A: 8.31e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-1 <=> NEC6O1-3 + OH # Reaction 8028 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.61181e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-4 <=> NEC6O3-4 + OH # Reaction 8029 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.04357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-1 <=> NEC6O1-4 + OH # Reaction 8030 rate-constant: {A: 8.31e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-3 <=> NEC6O3-4 + OH # Reaction 8031 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8777.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-4 <=> NEC6D3 + HO2 # Reaction 8032 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-3 <=> NEC6D3 + HO2 # Reaction 8033 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1A => AC5H10 + CH2O + OH # Reaction 8034 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.53378e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3 => BC5H10 + CH2O + OH # Reaction 8035 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.55551e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-1 => IC4H8 + CH3CHO + OH # Reaction 8036 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.28794e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4 <=> IC4H8O2H-T + C2H4 # Reaction 8037 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.42301e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-1 <=> IC4H8 + C2H4O2H # Reaction 8038 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.45279e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1A + O2 <=> NEC6OOH1-1AO2 # Reaction 8039 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3 + O2 <=> NEC6OOH1-3O2 # Reaction 8040 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4 + O2 <=> NEC6OOH1-4O2 # Reaction 8041 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-1 + O2 <=> NEC6OOH3-1O2 # Reaction 8042 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-4 + O2 <=> NEC6OOH3-4O2 # Reaction 8043 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-1 + O2 <=> NEC6OOH4-1O2 # Reaction 8044 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-3 + O2 <=> NEC6OOH4-3O2 # Reaction 8045 rate-constant: {A: 1.74e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1AO2 <=> NEC6KET1-1A + OH # Reaction 8046 rate-constant: {A: 5.19e+04, b: 1.9, Ea: 1.88e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3O2 <=> NEC6KET1-3 + OH # Reaction 8047 rate-constant: {A: 1.1e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4O2 <=> NEC6KET1-4 + OH # Reaction 8048 rate-constant: {A: 4770.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-1O2 <=> NEC6KET3-1 + OH # Reaction 8049 rate-constant: {A: 57.9, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-4O2 <=> NEC6KET3-4 + OH # Reaction 8050 rate-constant: {A: 2.76e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-1O2 <=> NEC6KET4-1 + OH # Reaction 8051 rate-constant: {A: 4770.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-3O2 <=> NEC6KET4-3 + OH # Reaction 8052 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3O2 <=> NEC6D3-1OOH + HO2 # Reaction 8053 rate-constant: {A: 5.405e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4O2 <=> NEC6D3-1OOH + HO2 # Reaction 8054 rate-constant: {A: 5.82e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1AO2 <=> NEC6Q11A-1B # Reaction 8055 rate-constant: {A: 3.57e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1AO2 <=> NEC6Q11A-3 # Reaction 8056 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-1AO2 <=> NEC6Q11A-4 # Reaction 8057 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3O2 <=> NEC6Q13-1A # Reaction 8058 rate-constant: {A: 2.88e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-3O2 <=> NEC6Q13-4 # Reaction 8059 rate-constant: {A: 1.46e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4O2 <=> NEC6Q14-1A # Reaction 8060 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH1-4O2 <=> NEC6Q14-3 # Reaction 8061 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-1O2 <=> NEC6Q13-1A # Reaction 8062 rate-constant: {A: 7.13e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-1O2 <=> NEC6Q13-4 # Reaction 8063 rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH3-4O2 <=> NEC6Q34-1 # Reaction 8064 rate-constant: {A: 3.7e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-1O2 <=> NEC6Q14-1A # Reaction 8065 rate-constant: {A: 7.13e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-1O2 <=> NEC6Q14-3 # Reaction 8066 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6OOH4-3O2 <=> NEC6Q34-1 # Reaction 8067 rate-constant: {A: 4.32e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q11A-1B => C5H9A-AOOH + CH2O + OH # Reaction 8068 rate-constant: {A: 6.162e+13, b: 0.0, Ea: 2.70976e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q11A-3 => C5H9B-AOOH + CH2O + OH # Reaction 8069 rate-constant: {A: 6.162e+13, b: 0.0, Ea: 2.73149e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-1A => C5H9A-COOH + CH2O + OH # Reaction 8070 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.71771e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-1A => IC4H7OOH + CH3CHO + OH # Reaction 8071 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46393e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-1A => C5H9A-DOOH + CH2O + OH # Reaction 8072 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.53378e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q34-1 => IC4H8 + HO2CH2CHO + OH # Reaction 8073 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.4796e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q11A-4 <=> IIC4H7Q2-T + C2H4 # Reaction 8074 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 1.96541e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-1A <=> IC4H7OOH + C2H4O2H # Reaction 8075 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.76159e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET1-1A <=> NEC6KET1-1AO + OH # Reaction 8076 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET1-3 <=> NEC6KET1-3O + OH # Reaction 8077 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET1-4 <=> NEC6KET1-4O + OH # Reaction 8078 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET3-1 <=> NEC6KET3-1O + OH # Reaction 8079 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET3-4 <=> NEC6KET3-4O + OH # Reaction 8080 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET4-1 <=> NEC6KET4-1O + OH # Reaction 8081 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET4-3 <=> NEC6KET4-3O + OH # Reaction 8082 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET1-1AO <=> SC4H8CHO-2 + CH2O # Reaction 8083 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET1-3O <=> IC3H6CHO + CH3CHO # Reaction 8084 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET1-4O <=> TC4H8CHO + CH2O # Reaction 8085 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET3-1O <=> IC5Y3-2J + CH2O # Reaction 8086 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET3-4O <=> TC4H9CO + CH2O # Reaction 8087 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET4-1O => IC4H8 + CH2O + HCO # Reaction 8088 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6KET4-3O <=> TC4H9CHO + HCO # Reaction 8089 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-4 <=> NEC6D3-1OOH + HO2 # Reaction 8090 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-3 <=> NEC6D3-1OOH + HO2 # Reaction 8091 rate-constant: {A: 6.24e+10, b: 0.72, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6D3-1OOH => CC5H9-B + CH2O + OH # Reaction 8092 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q11A-1B <=> NEC6O11A-1BOOH + OH # Reaction 8093 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q11A-3 <=> NEC6O13-1AOOH + OH # Reaction 8094 rate-constant: {A: 1.902e+12, b: 0.0, Ea: 1.60117e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q11A-4 <=> NEC6O14-1AOOH + OH # Reaction 8095 rate-constant: {A: 1.108e+11, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-1A <=> NEC6O11A-3OOH + OH # Reaction 8096 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-1A <=> NEC6O13-1AOOH + OH # Reaction 8097 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-4 <=> NEC6O34-1OOH + OH # Reaction 8098 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.04357e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q13-4 <=> NEC6O14-3OOH + OH # Reaction 8099 rate-constant: {A: 8.31e+10, b: 0.0, Ea: 8817.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-1A <=> NEC6O11A-4OOH + OH # Reaction 8100 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-1A <=> NEC6O14-1AOOH + OH # Reaction 8101 rate-constant: {A: 8.31e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-3 <=> NEC6O13-4OOH + OH # Reaction 8102 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.57228e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q14-3 <=> NEC6O34-1OOH + OH # Reaction 8103 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8777.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q34-1 <=> NEC6O13-4OOH + OH # Reaction 8104 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.67261e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6Q34-1 <=> NEC6O14-3OOH + OH # Reaction 8105 rate-constant: {A: 8.31e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O11A-1BOOH => AC5H9O-A2 + CH2O + OH # Reaction 8106 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O11A-3OOH => IC4H7O + CH3CHO + OH # Reaction 8107 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O11A-4OOH => IC4H7 + 2 CH2O + OH # Reaction 8108 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O13-1AOOH => AC5H9O-C + CH2O + OH # Reaction 8109 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O13-4OOH => TC4H8CHO + CH2O + OH # Reaction 8110 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O14-1AOOH => AC5H9O-D + CH2O + OH # Reaction 8111 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O14-3OOH => TC4H8CHO + CH2O + OH # Reaction 8112 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O34-1OOH => B2E3M1OJ + CH2O + OH # Reaction 8113 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-1A + OH => AC5H10 + HCO + H2O # Reaction 8114 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-1A + OH => SC3H5CHO + C2H5 + H2O # Reaction 8115 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-3 + OH => AC5H10 + HCO + H2O # Reaction 8116 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-3 + OH => IC4H8 + CH3CO + H2O # Reaction 8117 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-4 + OH => IC3H6CHO + C2H4 + H2O # Reaction 8118 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-4 + OH => IC4H8 + CH2CHO + H2O # Reaction 8119 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O3-4 + OH => IC5D2Y4 + CH3 + H2O # Reaction 8120 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O3-4 + OH => TC4H9 + CH2CO + H2O # Reaction 8121 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-1A + HO2 => AC5H10 + HCO + H2O2 # Reaction 8122 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-1A + HO2 => SC3H5CHO + C2H5 + H2O2 # Reaction 8123 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-3 + HO2 => AC5H10 + HCO + H2O2 # Reaction 8124 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-3 + HO2 => IC4H8 + CH3CO + H2O2 # Reaction 8125 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-4 + HO2 => IC3H6CHO + C2H4 + H2O2 # Reaction 8126 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O1-4 + HO2 => IC4H8 + CH2CHO + H2O2 # Reaction 8127 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O3-4 + HO2 => IC5D2Y4 + CH3 + H2O2 # Reaction 8128 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NEC6O3-4 + HO2 => TC4H9 + CH2CO + H2O2 # Reaction 8129 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H7 + CH2O <=> AC5H9O-D # Reaction 8130 rate-constant: {A: 6.88e+14, b: -0.89, Ea: 7260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + O2 <=> TC4H9CO + HO2 # Reaction 8131 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + OH <=> TC4H9CO + H2O # Reaction 8132 rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + H <=> TC4H9CO + H2 # Reaction 8133 rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + O <=> TC4H9CO + OH # Reaction 8134 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + HO2 <=> TC4H9CO + H2O2 # Reaction 8135 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + CH3 <=> TC4H9CO + CH4 # Reaction 8136 rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + CH3O <=> TC4H9CO + CH3OH # Reaction 8137 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + CH3O2 <=> TC4H9CO + CH3O2H # Reaction 8138 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + OH <=> TC4H8CHO + H2O # Reaction 8139 rate-constant: {A: 1.584e+10, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + HO2 <=> TC4H8CHO + H2O2 # Reaction 8140 rate-constant: {A: 7.137e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CHO + CH3O2 <=> TC4H8CHO + CH3O2H # Reaction 8141 rate-constant: {A: 7.137e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: TC4H9CO <=> TC4H9 + CO # Reaction 8142 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1A + O2 <=> XC6D1-1AOOH + HO2 # Reaction 8143 rate-constant: {A: 4.025, b: 3.32, Ea: 4470.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2 + O2 <=> XC6D1-1AOOH + HO2 # Reaction 8144 rate-constant: {A: 26.5, b: 3.23, Ea: 5330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2 + O2 <=> XC6D2-1OOH + HO2 # Reaction 8145 rate-constant: {A: 4.025, b: 3.32, Ea: 4470.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3 + O2 <=> XC6D1-4OOH + HO2 # Reaction 8146 rate-constant: {A: 53.0, b: 3.23, Ea: 5330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3 + O2 <=> XC6D2-1OOH + HO2 # Reaction 8147 rate-constant: {A: 4.025, b: 3.32, Ea: 4470.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4 + O2 <=> XC6D1-4OOH + HO2 # Reaction 8148 rate-constant: {A: 4.025, b: 3.32, Ea: 4470.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3 + O2 <=> XC6D1-3OOH + HO2 # Reaction 8149 rate-constant: {A: 53.0, b: 3.23, Ea: 5330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4 + O2 <=> XC6D1-3OOH + HO2 # Reaction 8150 rate-constant: {A: 4.025, b: 3.32, Ea: 4470.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + H <=> XC6 # Reaction 8151 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + H <=> XC6 # Reaction 8152 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CC5H11 + CH3 <=> XC6 # Reaction 8153 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7 + IC3H7 <=> XC6 # Reaction 8154 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + H <=> XC6-1 + H2 # Reaction 8155 rate-constant: {A: 6.98e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + H <=> XC6-2 + H2 # Reaction 8156 rate-constant: {A: 1.204e+06, b: 2.4, Ea: 2583.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + O <=> XC6-1 + OH # Reaction 8157 rate-constant: {A: 2.26e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + O <=> XC6-2 + OH # Reaction 8158 rate-constant: {A: 7.94e+05, b: 2.401, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + OH <=> XC6-1 + H2O # Reaction 8159 rate-constant: {A: 6.694e+06, b: 2.078, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + OH <=> XC6-2 + H2O # Reaction 8160 rate-constant: {A: 1.4e+11, b: 0.576, Ea: -69.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + CH3 <=> XC6-1 + CH4 # Reaction 8161 rate-constant: {A: 1.808, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + CH3 <=> XC6-2 + CH4 # Reaction 8162 rate-constant: {A: 1.202e-09, b: 6.36, Ea: 893.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + HO2 <=> XC6-1 + H2O2 # Reaction 8163 rate-constant: {A: 41.6, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + HO2 <=> XC6-2 + H2O2 # Reaction 8164 rate-constant: {A: 1300.0, b: 3.01, Ea: 1.209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + CH3O2 <=> XC6-1 + CH3O2H # Reaction 8165 rate-constant: {A: 41.6, b: 3.59, Ea: 1.76e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + CH3O2 <=> XC6-2 + CH3O2H # Reaction 8166 rate-constant: {A: 1300.0, b: 3.01, Ea: 1.41e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + CH3O <=> XC6-1 + CH3OH # Reaction 8167 rate-constant: {A: 8.68e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + CH3O <=> XC6-2 + CH3OH # Reaction 8168 rate-constant: {A: 3.8e+10, b: 0.0, Ea: 2800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + O2 <=> XC6-1 + HO2 # Reaction 8169 rate-constant: {A: 8.4e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + O2 <=> XC6-2 + HO2 # Reaction 8170 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 4.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + C2H5 <=> XC6-1 + C2H6 # Reaction 8171 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + C2H5 <=> XC6-2 + C2H6 # Reaction 8172 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + C2H3 <=> XC6-1 + C2H4 # Reaction 8173 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + C2H3 <=> XC6-2 + C2H4 # Reaction 8174 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.43e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + O2CHO <=> XC6-1 + HO2CHO # Reaction 8175 rate-constant: {A: 2.78, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6 + O2CHO <=> XC6-2 + HO2CHO # Reaction 8176 rate-constant: {A: 524.0, b: 3.12, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 <=> CC5H10 + CH3 # Reaction 8177 rate-constant: {A: 2.887e+12, b: 0.51, Ea: 2.98264e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 <=> BC5H10 + CH3 # Reaction 8178 rate-constant: {A: 1.59e+13, b: 0.35, Ea: 3.06492e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + O2 <=> XC6D1 + HO2 # Reaction 8179 rate-constant: {A: 4.024, b: 3.32, Ea: 1.0857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + O2 <=> XC6D1 + HO2 # Reaction 8180 rate-constant: {A: 52.89, b: 3.23, Ea: 1.05918e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + O2 <=> XC6D2 + HO2 # Reaction 8181 rate-constant: {A: 4.024, b: 3.32, Ea: 1.0857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + OH <=> XC6D1-1A + H2O # Reaction 8182 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + OH <=> XC6D1-3 + H2O # Reaction 8183 rate-constant: {A: 614.0, b: 3.2, Ea: -3500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + OH <=> XC6D1-4 + H2O # Reaction 8184 rate-constant: {A: 3.347e+06, b: 2.078, Ea: 375.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + OH <=> XC6D1-3 + H2O # Reaction 8185 rate-constant: {A: 1.248e+07, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + H <=> XC6D1-1A + H2 # Reaction 8186 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + H <=> XC6D1-3 + H2 # Reaction 8187 rate-constant: {A: 2.65e+06, b: 2.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + H <=> XC6D1-4 + H2 # Reaction 8188 rate-constant: {A: 3.49e+05, b: 2.69, Ea: 6450.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + H <=> XC6D1-3 + H2 # Reaction 8189 rate-constant: {A: 6.92e+05, b: 2.5, Ea: 2492.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3 <=> XC6D1-1A + CH4 # Reaction 8190 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3 <=> XC6D1-3 + CH4 # Reaction 8191 rate-constant: {A: 4.61, b: 3.1, Ea: 2330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3 <=> XC6D1-4 + CH4 # Reaction 8192 rate-constant: {A: 0.904, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + CH3 <=> XC6D1-3 + CH4 # Reaction 8193 rate-constant: {A: 8.84, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + HO2 <=> XC6D1-1A + H2O2 # Reaction 8194 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + HO2 <=> XC6D1-3 + H2O2 # Reaction 8195 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + HO2 <=> XC6D1-4 + H2O2 # Reaction 8196 rate-constant: {A: 40.8, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + HO2 <=> XC6D1-3 + H2O2 # Reaction 8197 rate-constant: {A: 3.856e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3O <=> XC6D1-1A + CH3OH # Reaction 8198 rate-constant: {A: 90.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3O <=> XC6D1-3 + CH3OH # Reaction 8199 rate-constant: {A: 10.0, b: 2.85, Ea: 5231.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3O <=> XC6D1-4 + CH3OH # Reaction 8200 rate-constant: {A: 4.34e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + CH3O <=> XC6D1-3 + CH3OH # Reaction 8201 rate-constant: {A: 360.0, b: 2.95, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3O2 <=> XC6D1-1A + CH3O2H # Reaction 8202 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3O2 <=> XC6D1-3 + CH3O2H # Reaction 8203 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + CH3O2 <=> XC6D1-4 + CH3O2H # Reaction 8204 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + CH3O2 <=> XC6D1-3 + CH3O2H # Reaction 8205 rate-constant: {A: 3.856e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O2 <=> XC6D1-1A + HO2 # Reaction 8206 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O2 <=> XC6D1-3 + HO2 # Reaction 8207 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 3.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O2 <=> XC6D1-4 + HO2 # Reaction 8208 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + O2 <=> XC6D1-3 + HO2 # Reaction 8209 rate-constant: {A: 1.32e+13, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O <=> XC6D1-1A + OH # Reaction 8210 rate-constant: {A: 4.41e+05, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O <=> XC6D1-3 + OH # Reaction 8211 rate-constant: {A: 3.3e+05, b: 2.43, Ea: -790.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O <=> XC6D1-4 + OH # Reaction 8212 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + O <=> XC6D1-3 + OH # Reaction 8213 rate-constant: {A: 1.764e+06, b: 2.42, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O2CHO <=> XC6D1-1A + HO2CHO # Reaction 8214 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O2CHO <=> XC6D1-3 + HO2CHO # Reaction 8215 rate-constant: {A: 1810.0, b: 2.5, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + O2CHO <=> XC6D1-4 + HO2CHO # Reaction 8216 rate-constant: {A: 1.39, b: 3.97, Ea: 1.828e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + O2CHO <=> XC6D1-3 + HO2CHO # Reaction 8217 rate-constant: {A: 3.856e+04, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + CH3 <=> XC6D1-4 # Reaction 8218 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 <=> XC6D1 + H # Reaction 8219 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 <=> XC6D1 + H # Reaction 8220 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 4.36e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + OH <=> XC6OH1-2J # Reaction 8221 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 + OH <=> XC6OH2-1J # Reaction 8222 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + OH <=> XC6OH2-3J # Reaction 8223 rate-constant: {A: 2.0e+12, b: 0.0, Ea: -1042.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OH1-2J + O2 <=> XC6OH1-2O2 # Reaction 8224 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OH2-1J + O2 <=> XC6OH2-1O2 # Reaction 8225 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OH2-3J + O2 <=> XC6OH2-3O2 # Reaction 8226 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OH1-2O2 => IC5Y3 + CH2O + OH # Reaction 8227 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OH2-1O2 => IC5Y3 + CH2O + OH # Reaction 8228 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OH2-3O2 => CH3COCH3 + CH3COCH3 + OH # Reaction 8229 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + IC3H7 <=> XC6D1-1A # Reaction 8230 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-1A + HO2 <=> XC6D1-1AO + OH # Reaction 8231 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3 + HO2 <=> XC6D1-3O + OH # Reaction 8232 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-1A + HO2 <=> XC6D1-1AOOH # Reaction 8233 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3 + HO2 <=> XC6D1-3OOH # Reaction 8234 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 20.5, b: 1.24, Ea: -2.2589e+04} - {P: 0.1 atm, A: 3.69e+06, b: 0.08, Ea: -1.8331e+04} - {P: 1.0 atm, A: 2.02e+13, b: -1.45, Ea: -1.1709e+04} - {P: 2.0 atm, A: 1.49e+15, b: -1.87, Ea: -9604.0} - {P: 5.0 atm, A: 1.85e+17, b: -2.31, Ea: -6991.0} - {P: 10.0 atm, A: 2.88e+18, b: -2.55, Ea: -5260.0} - {P: 30.0 atm, A: 3.45e+19, b: -2.71, Ea: -3140.0} - {P: 50.0 atm, A: 5.33e+19, b: -2.7, Ea: -2438.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-1A + CH3O2 <=> XC6D1-1AO + CH3O # Reaction 8235 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3 + CH3O2 <=> XC6D1-3O + CH3O # Reaction 8236 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-1A + C2H5O2 <=> XC6D1-1AO + C2H5O # Reaction 8237 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3 + C2H5O2 <=> XC6D1-3O + C2H5O # Reaction 8238 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.9e+20, b: -2.68, Ea: 229.0} - {P: 0.1 atm, A: 4.5e+22, b: -3.18, Ea: 1760.0} - {P: 1.0 atm, A: 8.61e+27, b: -4.63, Ea: 6415.0} - {P: 2.0 atm, A: 1.92e+30, b: -5.28, Ea: 8578.0} - {P: 5.0 atm, A: 5.46e+33, b: -6.22, Ea: 1.1879e+04} - {P: 10.0 atm, A: 2.98e+36, b: -6.97, Ea: 1.46e+04} - {P: 30.0 atm, A: 5.58e+40, b: -8.14, Ea: 1.904e+04} - {P: 50.0 atm, A: 4.44e+42, b: -8.67, Ea: 2.1071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-4 + O2 <=> XC6D13 + HO2 # Reaction 8239 rate-constant: {A: 2.14, b: 3.71, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3 + O2 <=> XC6D13 + HO2 # Reaction 8240 rate-constant: {A: 2.14, b: 3.71, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 + OH <=> XC6D13-1AR + H2O # Reaction 8241 rate-constant: {A: 6.24e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 + HO2 <=> XC6D13-1AR + H2O2 # Reaction 8242 rate-constant: {A: 0.346, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + C3H5-S <=> XC6D13-1AR # Reaction 8243 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3O <=> CH3 + IC3H5COCH3 # Reaction 8244 rate-constant: {A: 1.196e+16, b: -1.1, Ea: 9941.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1 <=> AC5H9-C + CH3 # Reaction 8245 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + O2 <=> XC6-1O2 # Reaction 8246 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + O2 <=> XC6-2O2 # Reaction 8247 rate-constant: {A: 9.752e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + HO2 <=> XC6-1O + OH # Reaction 8248 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + HO2 <=> XC6-2O + OH # Reaction 8249 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + CH3O2 <=> XC6-1O + CH3O # Reaction 8250 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + CH3O2 <=> XC6-2O + CH3O # Reaction 8251 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + XC6-1O2 <=> XC6-1O + XC6-1O # Reaction 8252 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + XC6-1O2 <=> XC6-2O + XC6-1O # Reaction 8253 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1 + XC6-2O2 <=> XC6-1O + XC6-2O # Reaction 8254 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 + XC6-2O2 <=> XC6-2O + XC6-2O # Reaction 8255 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 <=> XC6OOH1-1A # Reaction 8256 rate-constant: {A: 3.57e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 <=> XC6OOH1-2 # Reaction 8257 rate-constant: {A: 2.31e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 <=> XC6OOH1-3 # Reaction 8258 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 <=> XC6OOH1-4 # Reaction 8259 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 <=> XC6OOH2-1 # Reaction 8260 rate-constant: {A: 3.01e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 <=> XC6OOH2-3 # Reaction 8261 rate-constant: {A: 3.47e+10, b: 0.4, Ea: 2.64e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 <=> XC6OOH2-4 # Reaction 8262 rate-constant: {A: 3.01e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 <=> XC6D1 + HO2 # Reaction 8263 rate-constant: {A: 2.52e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 <=> XC6D1 + HO2 # Reaction 8264 rate-constant: {A: 3.68e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 <=> XC6D2 + HO2 # Reaction 8265 rate-constant: {A: 1.25e+13, b: 0.02, Ea: 2.97e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 + HO2 <=> XC6-1OOH + O2 # Reaction 8266 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + HO2 <=> XC6-2OOH + O2 # Reaction 8267 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 + H2O2 <=> XC6-1OOH + HO2 # Reaction 8268 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + H2O2 <=> XC6-2OOH + HO2 # Reaction 8269 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 + XC6 <=> XC6-1OOH + XC6-1 # Reaction 8270 rate-constant: {A: 2.42e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + XC6 <=> XC6-2OOH + XC6-1 # Reaction 8271 rate-constant: {A: 2.42e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 + XC6 <=> XC6-1OOH + XC6-2 # Reaction 8272 rate-constant: {A: 4.04e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + XC6 <=> XC6-2OOH + XC6-2 # Reaction 8273 rate-constant: {A: 4.04e+12, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 + CH3O2 => XC6-1O + CH3O + O2 # Reaction 8274 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + CH3O2 => XC6-2O + CH3O + O2 # Reaction 8275 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O2 + XC6-1O2 => XC6-1O + XC6-1O + O2 # Reaction 8276 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + XC6-1O2 => XC6-2O + XC6-1O + O2 # Reaction 8277 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O2 + XC6-2O2 => XC6-2O + XC6-2O + O2 # Reaction 8278 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1OOH <=> XC6-1O + OH # Reaction 8279 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2OOH <=> XC6-2O + OH # Reaction 8280 rate-constant: {A: 6.0e+15, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-1O <=> CH2O + CC5H11 # Reaction 8281 rate-constant: {A: 5.5e+13, b: -0.21, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O <=> CH3COCH3 + IC3H7 # Reaction 8282 rate-constant: {A: 2.46e+18, b: -1.28, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2O <=> CH3 + IC5Y3 # Reaction 8283 rate-constant: {A: 4.92e+18, b: -1.28, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1A <=> XC6O1-1A + OH # Reaction 8284 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2 <=> XC6O1-2 + OH # Reaction 8285 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8390.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3 <=> XC6O1-3 + OH # Reaction 8286 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.47043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4 <=> XC6O1-4 + OH # Reaction 8287 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-1 <=> XC6O1-2 + OH # Reaction 8288 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.16865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3 <=> XC6O2-3 + OH # Reaction 8289 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.06293e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4 <=> XC6O1-3 + OH # Reaction 8290 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2 <=> XC6D1 + HO2 # Reaction 8291 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-1 <=> XC6D1 + HO2 # Reaction 8292 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3 <=> XC6D2 + HO2 # Reaction 8293 rate-constant: {A: 3.01e+11, b: 0.35, Ea: 1.52e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3 <=> C5H9B-AOOH + CH3 # Reaction 8294 rate-constant: {A: 7.95e+12, b: 0.35, Ea: 3.06492e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1A => CC5H10 + CH2O + OH # Reaction 8295 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.55445e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3 => BC5H10 + CH2O + OH # Reaction 8296 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.5995e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4 => C3H6 + CH3COCH3 + OH # Reaction 8297 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.36916e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4 <=> C3H6OOH1-2 + C3H6 # Reaction 8298 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.63847e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4 <=> C5H9C-AOOH + CH3 # Reaction 8299 rate-constant: {A: 7.95e+12, b: 0.35, Ea: 3.06492e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1A + O2 <=> XC6OOH1-1AO2 # Reaction 8300 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2 + O2 <=> XC6OOH1-2O2 # Reaction 8301 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3 + O2 <=> XC6OOH1-3O2 # Reaction 8302 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4 + O2 <=> XC6OOH1-4O2 # Reaction 8303 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-1 + O2 <=> XC6OOH2-1O2 # Reaction 8304 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3 + O2 <=> XC6OOH2-3O2 # Reaction 8305 rate-constant: {A: 4.88e+11, b: 0.325, Ea: -417.3} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4 + O2 <=> XC6OOH2-4O2 # Reaction 8306 rate-constant: {A: 3.43e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1AO2 <=> XC6KET1-1A + OH # Reaction 8307 rate-constant: {A: 5.19e+04, b: 1.9, Ea: 1.88e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2O2 <=> XC6KET1-2 + OH # Reaction 8308 rate-constant: {A: 3.66e+07, b: 1.6, Ea: 2.69e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3O2 <=> XC6KET1-3 + OH # Reaction 8309 rate-constant: {A: 1.65e+04, b: 2.4, Ea: 1.89e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4O2 <=> XC6KET1-4 + OH # Reaction 8310 rate-constant: {A: 4770.0, b: 1.7, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1AO2 <=> XC6D1-1AOOH + HO2 # Reaction 8311 rate-constant: {A: 2.52e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2O2 <=> XC6D1-1AOOH + HO2 # Reaction 8312 rate-constant: {A: 1.224e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2O2 <=> XC6D2-1OOH + HO2 # Reaction 8313 rate-constant: {A: 1.25e+13, b: 0.02, Ea: 2.97e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3O2 <=> XC6D2-1OOH + HO2 # Reaction 8314 rate-constant: {A: 1.25e+13, b: 0.02, Ea: 2.97e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3O2 <=> XC6D1-4OOH + HO2 # Reaction 8315 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4O2 <=> XC6D1-4OOH + HO2 # Reaction 8316 rate-constant: {A: 2.52e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3O2 <=> XC6D1-3OOH + HO2 # Reaction 8317 rate-constant: {A: 2.448e+10, b: 0.89, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4O2 <=> XC6D1-3OOH + HO2 # Reaction 8318 rate-constant: {A: 2.52e+08, b: 1.32, Ea: 2.79e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1AO2 <=> XC6Q11A-2 # Reaction 8319 rate-constant: {A: 2.31e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1AO2 <=> XC6Q11A-3 # Reaction 8320 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-1AO2 <=> XC6Q11A-4 # Reaction 8321 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2O2 <=> XC6Q12-1A # Reaction 8322 rate-constant: {A: 1.51e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2O2 <=> XC6Q12-3 # Reaction 8323 rate-constant: {A: 1.04e+11, b: 0.4, Ea: 2.64e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-2O2 <=> XC6Q12-4 # Reaction 8324 rate-constant: {A: 3.01e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3O2 <=> XC6Q13-1A # Reaction 8325 rate-constant: {A: 1.5e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3O2 <=> XC6Q13-2 # Reaction 8326 rate-constant: {A: 3.47e+10, b: 0.4, Ea: 2.64e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-3O2 <=> XC6Q13-4 # Reaction 8327 rate-constant: {A: 3.01e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4O2 <=> XC6Q14-1A # Reaction 8328 duplicate: true rate-constant: {A: 1.23e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4O2 <=> XC6Q14-1A # Reaction 8329 duplicate: true rate-constant: {A: 3.57e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4O2 <=> XC6Q14-2 # Reaction 8330 duplicate: true rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH1-4O2 <=> XC6Q14-2 # Reaction 8331 duplicate: true rate-constant: {A: 2.31e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-1O2 <=> XC6Q12-1A # Reaction 8332 rate-constant: {A: 3.57e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-1O2 <=> XC6Q12-3 # Reaction 8333 rate-constant: {A: 1.23e+07, b: 1.2, Ea: 1.54e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-1O2 <=> XC6Q12-4 # Reaction 8334 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3O2 <=> XC6Q23-1 # Reaction 8335 duplicate: true rate-constant: {A: 3.01e+08, b: 1.1, Ea: 2.19e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-3O2 <=> XC6Q23-1 # Reaction 8336 duplicate: true rate-constant: {A: 3.01e+09, b: 1.2, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4O2 <=> XC6Q13-4 # Reaction 8337 rate-constant: {A: 2.47e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4O2 <=> XC6Q13-2 # Reaction 8338 rate-constant: {A: 2.31e+09, b: 0.8, Ea: 2.71e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6OOH2-4O2 <=> XC6Q13-1A # Reaction 8339 rate-constant: {A: 3.57e+06, b: 1.6, Ea: 2.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q11A-3 => C5H9B-DOOH + CH2O + OH # Reaction 8340 rate-constant: {A: 6.162e+13, b: 0.0, Ea: 2.77548e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-4 => C3KET21 + C3H6 + OH # Reaction 8341 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.55998e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-1A => AC3H5OOH + CH3COCH3 + OH # Reaction 8342 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.48414e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-1A => C5H9C-BOOH + CH2O + OH # Reaction 8343 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.6928e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-1A => C5H9C-AOOH + CH2O + OH # Reaction 8344 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.55445e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q11A-4 <=> C3H52-1,3OOH + C3H6 # Reaction 8345 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.49246e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-1A <=> C3H6OOH1-2 + AC3H5OOH # Reaction 8346 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.84023e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-1A => XC6KET1-1AO + OH # Reaction 8347 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-2 => XC6KET1-2O + OH # Reaction 8348 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-3 => XC6KET1-3O + OH # Reaction 8349 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-4 => XC6KET1-4O + OH # Reaction 8350 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-1AO => DC5H9O-C + CH2O # Reaction 8351 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-2O => IC5Y3 + HCO # Reaction 8352 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-3O => CH3CHCHO + CH3COCH3 # Reaction 8353 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6KET1-4O => SC4H8CHO-3 + CH2O # Reaction 8354 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q11A-2 <=> XC6D1-1AOOH + HO2 # Reaction 8355 rate-constant: {A: 1.676e+10, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-1A <=> XC6D1-1AOOH + HO2 # Reaction 8356 rate-constant: {A: 1350.0, b: 2.67, Ea: 7900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-3 <=> XC6D2-1OOH + HO2 # Reaction 8357 rate-constant: {A: 186.0, b: 2.95, Ea: 5400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-2 <=> XC6D1-3OOH + HO2 # Reaction 8358 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-2 <=> XC6D2-1OOH + HO2 # Reaction 8359 rate-constant: {A: 186.0, b: 2.95, Ea: 5400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-4 <=> XC6D1-4OOH + HO2 # Reaction 8360 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-2 <=> XC6D1-4OOH + HO2 # Reaction 8361 rate-constant: {A: 8.38e+09, b: 0.92, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q23-1 <=> XC6D1-3OOH + HO2 # Reaction 8362 rate-constant: {A: 3.89e+13, b: -0.15, Ea: 1.55e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-1AOOH => C3H4-A + C2H5 + CH2O + OH # Reaction 8363 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-4OOH => AC5H9-C + CH2O + OH # Reaction 8364 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3OOH => IC3H5COCH3 + CH3 + OH # Reaction 8365 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2-1OOH => C4H6-2 + CH2O2H + CH3 # Reaction 8366 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3OOH => C3H5-S + CH3COCH3 + OH # Reaction 8367 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q11A-2 <=> XC6O12-1AOOH + OH # Reaction 8368 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 8390.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q11A-3 <=> XC6O13-1AOOH + OH # Reaction 8369 rate-constant: {A: 2.536e+12, b: 0.0, Ea: 1.47043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q11A-4 <=> XC6O14-1AOOH + OH # Reaction 8370 rate-constant: {A: 1.108e+11, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-1A <=> XC6O11A-2OOH + OH # Reaction 8371 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61637e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-1A <=> XC6O12-1AOOH + OH # Reaction 8372 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.16865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-3 <=> XC6O13-2OOH + OH # Reaction 8373 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.48715e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-3 <=> XC6O23-1OOH + OH # Reaction 8374 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.06293e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-4 <=> XC6O14-2OOH + OH # Reaction 8375 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q12-4 <=> XC6O13-4OOH + OH # Reaction 8376 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-1A <=> XC6O11A-3OOH + OH # Reaction 8377 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-1A <=> XC6O13-1AOOH + OH # Reaction 8378 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-2 <=> XC6O12-3OOH + OH # Reaction 8379 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8390.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-2 <=> XC6O23-1OOH + OH # Reaction 8380 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.06293e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-4 <=> XC6O14-2OOH + OH # Reaction 8381 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8817.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q13-4 <=> XC6O12-4OOH + OH # Reaction 8382 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.16865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-1A <=> XC6O11A-4OOH + OH # Reaction 8383 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.61257e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-1A <=> XC6O14-1AOOH + OH # Reaction 8384 rate-constant: {A: 5.54e+10, b: 0.0, Ea: 8760.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-2 <=> XC6O12-4OOH + OH # Reaction 8385 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 8390.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q14-2 <=> XC6O13-4OOH + OH # Reaction 8386 rate-constant: {A: 1.268e+12, b: 0.0, Ea: 1.48715e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q23-1 <=> XC6O12-3OOH + OH # Reaction 8387 rate-constant: {A: 7.1e+12, b: 0.0, Ea: 1.16865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6Q23-1 <=> XC6O13-2OOH + OH # Reaction 8388 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.75698e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O11A-2OOH => IC3H7COCH2 + CH2O + OH # Reaction 8389 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O11A-3OOH => C3H5O + CH3COCH3 + OH # Reaction 8390 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O11A-4OOH => C4H71-3 + 2 CH2O + OH # Reaction 8391 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O12-1AOOH => IC3H7COCH2 + CH2O + OH # Reaction 8392 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O12-3OOH => CH3COCH2 + CH3COCH3 + OH # Reaction 8393 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O12-4OOH => B2E2M1OJ + CH2O + OH # Reaction 8394 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O13-1AOOH => B2E3M1OJ + CH2O + OH # Reaction 8395 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O13-2OOH => CH3CHCOC2H5 + CH2O + OH # Reaction 8396 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O13-2OOH => CH3COCH2 + CH3COCH3 + OH # Reaction 8397 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O13-4OOH => CH2CH2COC2H5 + CH2O + OH # Reaction 8398 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O14-1AOOH => CC5H9-AO + CH2O + OH # Reaction 8399 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O14-2OOH => CH2CH2COC2H5 + CH2O + OH # Reaction 8400 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O23-1OOH => CH3CHCOC2H5 + CH2O + OH # Reaction 8401 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.23e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-1A + OH => AC5H10 + HCO + H2O # Reaction 8402 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-2 + OH => C4H72-2CHO + CH3 + H2O # Reaction 8403 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-3 + OH => BC5H10 + HCO + H2O # Reaction 8404 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-4 + OH => CH3CHCHO + C3H6 + H2O # Reaction 8405 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O2-3 + OH => IC3H5COCH3 + CH3 + H2O # Reaction 8406 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-1A + HO2 => AC5H10 + HCO + H2O2 # Reaction 8407 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-2 + HO2 => C4H72-2CHO + CH3 + H2O2 # Reaction 8408 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-3 + HO2 => BC5H10 + HCO + H2O2 # Reaction 8409 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O1-4 + HO2 => CH3CHCHO + C3H6 + H2O2 # Reaction 8410 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6O2-3 + HO2 => IC3H5COCH3 + CH3 + H2O2 # Reaction 8411 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + OH <=> IC5Y3-1J + H2O # Reaction 8412 rate-constant: {A: 552.0, b: 3.12, Ea: -1176.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + OH <=> IC5Y3-2J + H2O # Reaction 8413 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + OH <=> IC3H7COCH2 + H2O # Reaction 8414 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + HO2 <=> IC5Y3-1J + H2O2 # Reaction 8415 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + HO2 <=> IC5Y3-2J + H2O2 # Reaction 8416 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + HO2 <=> IC3H7COCH2 + H2O2 # Reaction 8417 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + CH3O2 <=> IC5Y3-1J + CH3O2H # Reaction 8418 rate-constant: {A: 3.44e+12, b: 0.05, Ea: 1.788e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + CH3O2 <=> IC5Y3-2J + CH3O2H # Reaction 8419 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5Y3 + CH3O2 <=> IC3H7COCH2 + CH3O2H # Reaction 8420 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + CH3CO <=> IC5Y3-1J # Reaction 8421 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7 + CH2CO <=> IC3H7COCH2 # Reaction 8422 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + OH <=> DC5H9O-C + H2O # Reaction 8423 rate-constant: {A: 4.68e+07, b: 1.61, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + OH <=> DC5H9O-B + H2O # Reaction 8424 rate-constant: {A: 5.28e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + HO2 <=> DC5H9O-C + H2O2 # Reaction 8425 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + HO2 <=> DC5H9O-B + H2O2 # Reaction 8426 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + CH3O2 <=> DC5H9O-C + CH3O2H # Reaction 8427 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + CH3O2 <=> DC5H9O-B + CH3O2H # Reaction 8428 rate-constant: {A: 2.379e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC3H5CHO + CH3 <=> DC5H9O-C # Reaction 8429 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H8 + HCO <=> DC5H9O-C # Reaction 8430 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H6 + CH2CHO <=> DC5H9O-B # Reaction 8431 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + O2 <=> IC4H9CO + HO2 # Reaction 8432 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + OH <=> IC4H9CO + H2O # Reaction 8433 rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + H <=> IC4H9CO + H2 # Reaction 8434 rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + O <=> IC4H9CO + OH # Reaction 8435 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + HO2 <=> IC4H9CO + H2O2 # Reaction 8436 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + CH3 <=> IC4H9CO + CH4 # Reaction 8437 rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + CH3O <=> IC4H9CO + CH3OH # Reaction 8438 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: DC5H10O + CH3O2 <=> IC4H9CO + CH3O2H # Reaction 8439 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC4H9CO <=> IC4H9 + CO # Reaction 8440 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H72-2CHO <=> HCO + C4H72-2 # Reaction 8441 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 8.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H5COCH3 <=> SC3H5CO + CH3 # Reaction 8442 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 7.1e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 <=> C6H13-1 + CH3 # Reaction 8443 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.21e+84, b: -20.2, Ea: 1.20586e+05} - {P: 0.1 atm, A: 1.98e+69, b: -15.58, Ea: 1.14157e+05} - {P: 1.0 atm, A: 5.48e+51, b: -10.36, Ea: 1.05321e+05} - {P: 2.0 atm, A: 3.58e+46, b: -8.84, Ea: 1.02532e+05} - {P: 5.0 atm, A: 1.36e+40, b: -6.96, Ea: 9.899e+04} - {P: 10.0 atm, A: 5.73e+35, b: -5.68, Ea: 9.6525e+04} - {P: 20.0 atm, A: 8.09e+31, b: -4.56, Ea: 9.4324e+04} - {P: 50.0 atm, A: 5.41e+27, b: -3.35, Ea: 9.1903e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H10-15 ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C6 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C7 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NC7H16 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: 1.F_UNIMOLECULAR_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC7H16 <=> C5H11-1 + C2H5 # Reaction 8444 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.31e+77, b: -18.03, Ea: 1.16934e+05} - {P: 0.1 atm, A: 2.48e+61, b: -13.11, Ea: 1.0949e+05} - {P: 1.0 atm, A: 4.62e+43, b: -7.87, Ea: 1.00282e+05} - {P: 2.0 atm, A: 4.04e+38, b: -6.39, Ea: 9.7509e+04} - {P: 5.0 atm, A: 2.82e+32, b: -4.59, Ea: 9.4062e+04} - {P: 10.0 atm, A: 2.11e+28, b: -3.39, Ea: 9.1711e+04} - {P: 20.0 atm, A: 5.56e+24, b: -2.35, Ea: 8.9645e+04} - {P: 50.0 atm, A: 8.45e+20, b: -1.24, Ea: 8.7414e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 <=> PC4H9 + NC3H7 # Reaction 8445 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.03e+87, b: -20.87, Ea: 1.20084e+05} - {P: 0.1 atm, A: 3.26e+72, b: -16.19, Ea: 1.13496e+05} - {P: 1.0 atm, A: 8.14e+54, b: -10.97, Ea: 1.04592e+05} - {P: 2.0 atm, A: 5.51e+49, b: -9.45, Ea: 1.01803e+05} - {P: 5.0 atm, A: 2.27e+43, b: -7.58, Ea: 9.8272e+04} - {P: 10.0 atm, A: 1.04e+39, b: -6.31, Ea: 9.5823e+04} - {P: 20.0 atm, A: 1.6e+35, b: -5.2, Ea: 9.364e+04} - {P: 50.0 atm, A: 1.21e+31, b: -4.01, Ea: 9.1246e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 <=> C7H15-1 + H # Reaction 8446 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.75e+101, b: -26.74, Ea: 1.36707e+05} - {P: 0.1 atm, A: 1.58e+109, b: -28.45, Ea: 1.42837e+05} - {P: 1.0 atm, A: 2.7e+116, b: -30.07, Ea: 1.50954e+05} - {P: 2.0 atm, A: 1.34e+117, b: -30.14, Ea: 1.52681e+05} - {P: 5.0 atm, A: 2.87e+116, b: -29.78, Ea: 1.53956e+05} - {P: 10.0 atm, A: 5.41e+114, b: -29.17, Ea: 1.54079e+05} - {P: 20.0 atm, A: 1.18e+112, b: -28.31, Ea: 1.53502e+05} - {P: 50.0 atm, A: 2.96e+107, b: -26.88, Ea: 1.51838e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 <=> C7H15-2 + H # Reaction 8447 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.12e+104, b: -27.26, Ea: 1.34548e+05} - {P: 0.1 atm, A: 1.21e+112, b: -29.16, Ea: 1.41621e+05} - {P: 1.0 atm, A: 1.82e+118, b: -30.48, Ea: 1.49382e+05} - {P: 2.0 atm, A: 2.58e+118, b: -30.39, Ea: 1.50791e+05} - {P: 5.0 atm, A: 1.04e+117, b: -29.83, Ea: 1.51596e+05} - {P: 10.0 atm, A: 6.16e+114, b: -29.08, Ea: 1.51369e+05} - {P: 20.0 atm, A: 5.15e+111, b: -28.11, Ea: 1.50481e+05} - {P: 50.0 atm, A: 5.42e+106, b: -26.58, Ea: 1.48505e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 <=> C7H15-3 + H # Reaction 8448 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.12e+104, b: -27.26, Ea: 1.34548e+05} - {P: 0.1 atm, A: 1.21e+112, b: -29.16, Ea: 1.41621e+05} - {P: 1.0 atm, A: 1.82e+118, b: -30.48, Ea: 1.49382e+05} - {P: 2.0 atm, A: 2.58e+118, b: -30.39, Ea: 1.50791e+05} - {P: 5.0 atm, A: 1.04e+117, b: -29.83, Ea: 1.51596e+05} - {P: 10.0 atm, A: 6.16e+114, b: -29.08, Ea: 1.51369e+05} - {P: 20.0 atm, A: 5.15e+111, b: -28.11, Ea: 1.50481e+05} - {P: 50.0 atm, A: 5.42e+106, b: -26.58, Ea: 1.48505e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 <=> C7H15-4 + H # Reaction 8449 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.59e+103, b: -27.26, Ea: 1.34548e+05} - {P: 0.1 atm, A: 6.06e+111, b: -29.16, Ea: 1.41621e+05} - {P: 1.0 atm, A: 9.11e+117, b: -30.48, Ea: 1.49382e+05} - {P: 2.0 atm, A: 1.29e+118, b: -30.39, Ea: 1.50791e+05} - {P: 5.0 atm, A: 5.18e+116, b: -29.83, Ea: 1.51596e+05} - {P: 10.0 atm, A: 3.08e+114, b: -29.08, Ea: 1.51369e+05} - {P: 20.0 atm, A: 2.57e+111, b: -28.11, Ea: 1.50481e+05} - {P: 50.0 atm, A: 2.71e+106, b: -26.58, Ea: 1.48505e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + H <=> C7H15-1 + H2 # Reaction 8450 rate-constant: {A: 3.49e+05, b: 2.7, Ea: 6450.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 2.F_H_ABSTRACTION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC7H16 + H <=> C7H15-2 + H2 # Reaction 8451 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + H <=> C7H15-3 + H2 # Reaction 8452 rate-constant: {A: 2.6e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + H <=> C7H15-4 + H2 # Reaction 8453 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O <=> C7H15-1 + OH # Reaction 8454 rate-constant: {A: 1.13e+14, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O <=> C7H15-2 + OH # Reaction 8455 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O <=> C7H15-3 + OH # Reaction 8456 rate-constant: {A: 5.62e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O <=> C7H15-4 + OH # Reaction 8457 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + OH <=> C7H15-1 + H2O # Reaction 8458 rate-constant: {A: 2.731e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: NC7H16 + OH <=> C7H15-2 + H2O # Reaction 8459 rate-constant: {A: 1.41e+10, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: NC7H16 + OH <=> C7H15-3 + H2O # Reaction 8460 rate-constant: {A: 1.144e+07, b: 1.811, Ea: -1015.5} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: NC7H16 + OH <=> C7H15-4 + H2O # Reaction 8461 rate-constant: {A: 5.617e+11, b: 0.32, Ea: 846.5} note: '\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING' - equation: NC7H16 + O2 <=> C7H15-1 + HO2 # Reaction 8462 rate-constant: {A: 4.2e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2 <=> C7H15-2 + HO2 # Reaction 8463 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2 <=> C7H15-3 + HO2 # Reaction 8464 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2 <=> C7H15-4 + HO2 # Reaction 8465 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + HO2 <=> C7H15-1 + H2O2 # Reaction 8466 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC7H16 + HO2 <=> C7H15-2 + H2O2 # Reaction 8467 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + HO2 <=> C7H15-3 + H2O2 # Reaction 8468 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + HO2 <=> C7H15-4 + H2O2 # Reaction 8469 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3 <=> C7H15-1 + CH4 # Reaction 8470 rate-constant: {A: 0.904, b: 3.6, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3 <=> C7H15-2 + CH4 # Reaction 8471 rate-constant: {A: 1.68e+05, b: 2.1, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3 <=> C7H15-3 + CH4 # Reaction 8472 rate-constant: {A: 1.68e+05, b: 2.1, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3 <=> C7H15-4 + CH4 # Reaction 8473 rate-constant: {A: 8.4e+04, b: 2.1, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O <=> C7H15-1 + CH3OH # Reaction 8474 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O <=> C7H15-2 + CH3OH # Reaction 8475 rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O <=> C7H15-3 + CH3OH # Reaction 8476 rate-constant: {A: 2.19e+11, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O <=> C7H15-4 + CH3OH # Reaction 8477 rate-constant: {A: 1.095e+11, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O2 <=> C7H15-1 + CH3O2H # Reaction 8478 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC7H16 + CH3O2 <=> C7H15-2 + CH3O2H # Reaction 8479 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O2 <=> C7H15-3 + CH3O2H # Reaction 8480 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3O2 <=> C7H15-4 + CH3O2H # Reaction 8481 rate-constant: {A: 63.2, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5O2 <=> C7H15-1 + C2H5O2H # Reaction 8482 rate-constant: {A: 20.8, b: 3.59, Ea: 1.76e+04} note: '\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING' - equation: NC7H16 + C2H5O2 <=> C7H15-2 + C2H5O2H # Reaction 8483 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5O2 <=> C7H15-3 + C2H5O2H # Reaction 8484 rate-constant: {A: 126.0, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5O2 <=> C7H15-4 + C2H5O2H # Reaction 8485 rate-constant: {A: 63.2, b: 3.37, Ea: 1.522e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2CHO <=> C7H15-1 + HO2CHO # Reaction 8486 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2CHO <=> C7H15-2 + HO2CHO # Reaction 8487 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2CHO <=> C7H15-3 + HO2CHO # Reaction 8488 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + O2CHO <=> C7H15-4 + HO2CHO # Reaction 8489 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3CO3 <=> C7H15-1 + CH3CO3H # Reaction 8490 rate-constant: {A: 20.8, b: 3.59, Ea: 1.56e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3CO3 <=> C7H15-2 + CH3CO3H # Reaction 8491 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3CO3 <=> C7H15-3 + CH3CO3H # Reaction 8492 rate-constant: {A: 126.0, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + CH3CO3 <=> C7H15-4 + CH3CO3H # Reaction 8493 rate-constant: {A: 63.2, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H3 <=> C7H15-1 + C2H4 # Reaction 8494 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H3 <=> C7H15-2 + C2H4 # Reaction 8495 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H3 <=> C7H15-3 + C2H4 # Reaction 8496 rate-constant: {A: 8.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H3 <=> C7H15-4 + C2H4 # Reaction 8497 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.68e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5 <=> C7H15-1 + C2H6 # Reaction 8498 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5 <=> C7H15-2 + C2H6 # Reaction 8499 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5 <=> C7H15-3 + C2H6 # Reaction 8500 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + C2H5 <=> C7H15-4 + C2H6 # Reaction 8501 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 (+M) <=> C2H4 + C5H11-1 (+M) # Reaction 8502 type: falloff low-P-rate-constant: {A: 2.8e-44, b: 18.729, Ea: -602.5} high-P-rate-constant: {A: 7.94e+11, b: 0.33, Ea: 2.721e+04} Troe: {A: -14.66, T3: 219.0, T1: 28.0, T2: 5.0e+04} efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, AR: 0.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 3.R_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-2 (+M) <=> PC4H9 + C3H6 (+M) # Reaction 8503 type: falloff low-P-rate-constant: {A: 8.9e-39, b: 16.934, Ea: -602.5} high-P-rate-constant: {A: 5.01e+11, b: 0.56, Ea: 2.80922e+04} Troe: {A: -25.27, T3: 223.0, T1: 28.0, T2: 5.0e+04} efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, AR: 0.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 (+M) <=> NC3H7 + C4H8-1 (+M) # Reaction 8504 type: falloff low-P-rate-constant: {A: 2.0e-38, b: 16.814, Ea: -602.4} high-P-rate-constant: {A: 2.95e+12, b: 0.31, Ea: 2.82571e+04} Troe: {A: -20.96, T3: 221.0, T1: 28.0, T2: 5.0e+04} efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, AR: 0.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 (+M) <=> C6H12-1 + CH3 (+M) # Reaction 8505 type: falloff low-P-rate-constant: {A: 1.06e-42, b: 18.004, Ea: -602.4} high-P-rate-constant: {A: 1.1e+11, b: 0.75, Ea: 2.94016e+04} Troe: {A: -20.94, T3: 217.0, T1: 28.0, T2: 5.0e+04} efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, AR: 0.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 (+M) <=> C2H5 + C5H10-1 (+M) # Reaction 8506 type: falloff low-P-rate-constant: {A: 2.1e-38, b: 16.897, Ea: -602.5} high-P-rate-constant: {A: 5.89e+12, b: 0.31, Ea: 2.82571e+04} Troe: {A: -27.54, T3: 224.0, T1: 28.0, T2: 5.0e+04} efficiencies: {H2: 2.0, H2O: 6.0, CH4: 2.0, CO: 1.5, CO2: 2.0, C2H6: 3.0, AR: 0.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + O2 <=> C7H14-1 + HO2 # Reaction 8507 rate-constant: {A: 0.837, b: 3.6, Ea: 1.196e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 4.R+O2=E+HO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-2 + O2 <=> C7H14-1 + HO2 # Reaction 8508 rate-constant: {A: 0.535, b: 3.7, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + O2 <=> C7H14-2 + HO2 # Reaction 8509 rate-constant: {A: 1.07, b: 3.7, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + O2 <=> C7H14-2 + HO2 # Reaction 8510 rate-constant: {A: 1.07, b: 3.7, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + O2 <=> C7H14-3 + HO2 # Reaction 8511 rate-constant: {A: 1.07, b: 3.7, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + O2 <=> C7H14-3 + HO2 # Reaction 8512 rate-constant: {A: 2.14, b: 3.7, Ea: 9322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 <=> C7H15-3 # Reaction 8513 rate-constant: {A: 1.386e+09, b: 0.98, Ea: 3.376e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 5.R_ISOMERIZATION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-1 <=> C7H15-4 # Reaction 8514 rate-constant: {A: 2.541e+09, b: 0.35, Ea: 1.976e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 <=> C7H15-3 # Reaction 8515 rate-constant: {A: 9.587e+08, b: 1.39, Ea: 3.97e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 <=> C7H15-2 # Reaction 8516 rate-constant: {A: 5.478e+08, b: 1.62, Ea: 3.876e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + O2 <=> C7H15-1O2 # Reaction 8517 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 198.7} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 10.R+O2=RO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-2 + O2 <=> C7H15-2O2 # Reaction 8518 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + O2 <=> C7H15-3O2 # Reaction 8519 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + O2 <=> C7H15-4O2 # Reaction 8520 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + HO2 <=> C7H15-1O + OH # Reaction 8521 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 11.R+R'O2=RO+R'O!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-2 + HO2 <=> C7H15-2O + OH # Reaction 8522 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + HO2 <=> C7H15-3O + OH # Reaction 8523 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + HO2 <=> C7H15-4O + OH # Reaction 8524 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + CH3O2 <=> C7H15-1O + CH3O # Reaction 8525 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + CH3O2 <=> C7H15-2O + CH3O # Reaction 8526 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + CH3O2 <=> C7H15-3O + CH3O # Reaction 8527 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + CH3O2 <=> C7H15-4O + CH3O # Reaction 8528 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + C7H15-1O2 <=> C7H15-1O + C7H15-1O # Reaction 8529 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + C7H15-2O2 <=> C7H15-1O + C7H15-2O # Reaction 8530 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + C7H15-3O2 <=> C7H15-1O + C7H15-3O # Reaction 8531 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + C7H15-4O2 <=> C7H15-1O + C7H15-4O # Reaction 8532 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + C7H15-1O2 <=> C7H15-2O + C7H15-1O # Reaction 8533 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + C7H15-2O2 <=> C7H15-2O + C7H15-2O # Reaction 8534 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + C7H15-3O2 <=> C7H15-2O + C7H15-3O # Reaction 8535 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + C7H15-4O2 <=> C7H15-2O + C7H15-4O # Reaction 8536 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + C7H15-1O2 <=> C7H15-3O + C7H15-1O # Reaction 8537 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + C7H15-2O2 <=> C7H15-3O + C7H15-2O # Reaction 8538 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + C7H15-3O2 <=> C7H15-3O + C7H15-3O # Reaction 8539 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + C7H15-4O2 <=> C7H15-3O + C7H15-4O # Reaction 8540 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + C7H15-1O2 <=> C7H15-4O + C7H15-1O # Reaction 8541 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + C7H15-2O2 <=> C7H15-4O + C7H15-2O # Reaction 8542 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + C7H15-3O2 <=> C7H15-4O + C7H15-3O # Reaction 8543 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + C7H15-4O2 <=> C7H15-4O + C7H15-4O # Reaction 8544 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + CH3 <=> C7H15-1O + CH3O # Reaction 8545 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + CH3 <=> C7H15-2O + CH3O # Reaction 8546 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + CH3 <=> C7H15-3O + CH3O # Reaction 8547 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + CH3 <=> C7H15-4O + CH3O # Reaction 8548 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + C2H5 <=> C7H15-1O + C2H5O # Reaction 8549 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + C2H5 <=> C7H15-2O + C2H5O # Reaction 8550 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + C2H5 <=> C7H15-3O + C2H5O # Reaction 8551 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + C2H5 <=> C7H15-4O + C2H5O # Reaction 8552 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 <=> C7H14OOH1-2 # Reaction 8553 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 12.RO2=QOOH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ! !30100.0 !\Comment: WARNING - equation: C7H15-1O2 <=> C7H14OOH1-3 # Reaction 8554 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: ! !18200.0 !\Comment: WARNING' - equation: C7H15-1O2 <=> C7H14OOH1-4 # Reaction 8555 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: ! !16600.0 !\Comment: WARNING' - equation: C7H15-1O2 <=> C7H14OOH1-5 # Reaction 8556 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: ! !18200.0 !\Comment: WARNING' - equation: C7H15-2O2 <=> C7H14OOH2-1 # Reaction 8557 rate-constant: {A: 1.45686e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: WARNING !\Ref: KZ_RATE RULE !\Comment: WARNING' - equation: C7H15-2O2 <=> C7H14OOH2-3 # Reaction 8558 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: WARNING !\Ref: ! !29500.0 !\Comment: WARNING' - equation: C7H15-2O2 <=> C7H14OOH2-4 # Reaction 8559 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: ! !18500.0 !\Comment: WARNING' - equation: C7H15-2O2 <=> C7H14OOH2-5 # Reaction 8560 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: ! !16600.0 !\Comment: WARNING' - equation: C7H15-2O2 <=> C7H14OOH2-6 # Reaction 8561 rate-constant: {A: 1.3e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: ! !18200.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14OOH3-1 # Reaction 8562 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.18e+04} note: '\Author: WARNING !\Ref: ! !20800.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14OOH3-2 # Reaction 8563 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: WARNING !\Ref: ! !29500.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14OOH3-4 # Reaction 8564 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: WARNING !\Ref: ! !29500.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14OOH3-5 # Reaction 8565 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: ! !18500.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14OOH3-6 # Reaction 8566 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: ! !16600.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14OOH3-7 # Reaction 8567 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: ! !19900.0 !\Comment: WARNING' - equation: C7H15-4O2 <=> C7H14OOH4-1 # Reaction 8568 rate-constant: {A: 6.16e+05, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: ! !20000.0 !\Comment: WARNING' - equation: C7H15-4O2 <=> C7H14OOH4-2 # Reaction 8569 rate-constant: {A: 1.407e+11, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: ! !18500.0 !\Comment: WARNING' - equation: C7H15-4O2 <=> C7H14OOH4-3 # Reaction 8570 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 3.05e+04} note: '\Author: WARNING !\Ref: ! !29500.0 !\Comment: WARNING' - equation: C7H15-1O2 <=> C7H14-1 + HO2 # Reaction 8571 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 12A.RO2=E+HO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !28500.0 !\Comment: WARNING - equation: C7H15-2O2 <=> C7H14-1 + HO2 # Reaction 8572 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: !30100.0 !\Comment: WARNING' - equation: C7H15-2O2 <=> C7H14-2 + HO2 # Reaction 8573 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: !29362.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14-2 + HO2 # Reaction 8574 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: !29362.0 !\Comment: WARNING' - equation: C7H15-3O2 <=> C7H14-3 + HO2 # Reaction 8575 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: !29362.0 !\Comment: WARNING' - equation: C7H15-4O2 <=> C7H14-3 + HO2 # Reaction 8576 rate-constant: {A: 1.233e+10, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: !29883.0 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H14O1-2 + OH # Reaction 8577 rate-constant: {A: 2.73e+21, b: -2.51, Ea: 2.7857e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENE+HO2<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING - equation: C7H14-2 + HO2 <=> C7H14O2-3 + OH # Reaction 8578 rate-constant: {A: 8.37e+20, b: -2.28314, Ea: 2.2838e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C7H15OOH-1 + O2 <=> C7H15-1O2 + HO2 # Reaction 8579 rate-constant: {A: 3.75e+13, b: -0.8, Ea: 3.362e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 13.RO2+HO2=ROOH+O2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15OOH-2 + O2 <=> C7H15-2O2 + HO2 # Reaction 8580 rate-constant: {A: 4.38e+13, b: -0.8, Ea: 3.364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-3 + O2 <=> C7H15-3O2 + HO2 # Reaction 8581 rate-constant: {A: 4.38e+13, b: -0.8, Ea: 3.364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-4 + O2 <=> C7H15-4O2 + HO2 # Reaction 8582 rate-constant: {A: 4.38e+13, b: -0.8, Ea: 3.364e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-1 + HO2 <=> C7H15-1O2 + H2O2 # Reaction 8583 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 14.RO2+H2O2=ROOH+HO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15OOH-2 + HO2 <=> C7H15-2O2 + H2O2 # Reaction 8584 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-3 + HO2 <=> C7H15-3O2 + H2O2 # Reaction 8585 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-4 + HO2 <=> C7H15-4O2 + H2O2 # Reaction 8586 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-1 # Reaction 8587 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 14A.RO2+F=ROOH+R'!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-2 # Reaction 8588 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-3 # Reaction 8589 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + NC7H16 <=> C7H15OOH-1 + C7H15-4 # Reaction 8590 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-1 # Reaction 8591 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-2 # Reaction 8592 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-3 # Reaction 8593 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + NC7H16 <=> C7H15OOH-2 + C7H15-4 # Reaction 8594 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-1 # Reaction 8595 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-2 # Reaction 8596 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-3 # Reaction 8597 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + NC7H16 <=> C7H15OOH-3 + C7H15-4 # Reaction 8598 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-1 # Reaction 8599 rate-constant: {A: 1.21e+13, b: 0.0, Ea: 2.043e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-2 # Reaction 8600 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-3 # Reaction 8601 rate-constant: {A: 8.06e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + NC7H16 <=> C7H15OOH-4 + C7H15-4 # Reaction 8602 rate-constant: {A: 4.03e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + CH3O2 => C7H15-1O + CH3O + O2 # Reaction 8603 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 15.RO2+CH3O2=RO+CH3O+O2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-2O2 + CH3O2 => C7H15-2O + CH3O + O2 # Reaction 8604 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + CH3O2 => C7H15-3O + CH3O + O2 # Reaction 8605 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + CH3O2 => C7H15-4O + CH3O + O2 # Reaction 8606 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + C7H15-1O2 => C7H15-1O + C7H15-1O + O2 # Reaction 8607 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 16.RO2+R'O2=RO+R'O+O2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-1O2 + C7H15-2O2 => C7H15-1O + C7H15-2O + O2 # Reaction 8608 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + C7H15-3O2 => C7H15-1O + C7H15-3O + O2 # Reaction 8609 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + C7H15-4O2 => C7H15-1O + C7H15-4O + O2 # Reaction 8610 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + C7H15-2O2 => C7H15-2O + C7H15-2O + O2 # Reaction 8611 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + C7H15-3O2 => C7H15-2O + C7H15-3O + O2 # Reaction 8612 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + C7H15-4O2 => C7H15-2O + C7H15-4O + O2 # Reaction 8613 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + C7H15-3O2 => C7H15-3O + C7H15-3O + O2 # Reaction 8614 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + C7H15-4O2 => C7H15-3O + C7H15-4O + O2 # Reaction 8615 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + C7H15-4O2 => C7H15-4O + C7H15-4O + O2 # Reaction 8616 rate-constant: {A: 1.4e+16, b: -1.6, Ea: 1860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-1 <=> C7H15-1O + OH # Reaction 8617 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 17.ROOH=RO+OH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15OOH-2 <=> C7H15-2O + OH # Reaction 8618 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-3 <=> C7H15-3O + OH # Reaction 8619 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15OOH-4 <=> C7H15-4O + OH # Reaction 8620 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O => PC4H9 + C2H4 + CH2O # Reaction 8621 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 18.RO_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H15-2O => CH3CHO + C2H4 + NC3H7 # Reaction 8622 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O => NC3H7 + CH3CO + C2H5 # Reaction 8623 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O => HCO + NC3H7 + NC3H7 # Reaction 8624 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2 <=> C7H14O1-2 + OH # Reaction 8625 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 19.QOOH=CETH+OH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14OOH1-3 <=> C7H14O1-3 + OH # Reaction 8626 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.662e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4 <=> C7H14O1-4 + OH # Reaction 8627 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.0501e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5 <=> C7H14O1-5 + OH # Reaction 8628 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1137e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1 <=> C7H14O1-2 + OH # Reaction 8629 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.2372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3 <=> C7H14O2-3 + OH # Reaction 8630 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4 <=> C7H14O2-4 + OH # Reaction 8631 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5 <=> C7H14O2-5 + OH # Reaction 8632 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6 <=> C7H14O2-6 + OH # Reaction 8633 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1129e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1 <=> C7H14O1-3 + OH # Reaction 8634 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7334e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2 <=> C7H14O2-3 + OH # Reaction 8635 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4 <=> C7H14O3-4 + OH # Reaction 8636 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5 <=> C7H14O3-5 + OH # Reaction 8637 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6 <=> C7H14O2-5 + OH # Reaction 8638 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7 <=> C7H14O1-5 + OH # Reaction 8639 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1908e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1 <=> C7H14O1-4 + OH # Reaction 8640 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.1573e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2 <=> C7H14O2-4 + OH # Reaction 8641 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3 <=> C7H14O3-4 + OH # Reaction 8642 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H14OOH1-2 # Reaction 8643 rate-constant: {A: 2.82e+04, b: 2.49, Ea: 1.4734e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 20.QOOH=E+HO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING - equation: C7H14-1 + HO2 <=> C7H14OOH2-1 # Reaction 8644 rate-constant: {A: 136.0, b: 3.0, Ea: 1.2484e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H14OOH2-3 # Reaction 8645 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H14OOH3-2 # Reaction 8646 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H14OOH3-4 # Reaction 8647 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H14OOH4-3 # Reaction 8648 rate-constant: {A: 4780.0, b: 2.58, Ea: 1.0347e+04} note: '\Author: WARNING !\Ref: ZADOR, J., KLIPPENSTEIN, S. J., & MILLER, J. A.(2011). THE JOURNAL OF PHYSICAL CHEMISTRY A, 115(36), 10218-10225. !\Comment: WARNING' - equation: C7H14OOH1-3 => CH2O + C6H12-1 + OH # Reaction 8649 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.73306e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 21.QOOH_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14OOH1-4 <=> C2H4O2H + C5H10-1 # Reaction 8650 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.80806e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4 => CH3CHO + C5H10-1 + OH # Reaction 8651 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.4904e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5 <=> C3H6OOH2-1 + C4H8-1 # Reaction 8652 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.84061e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1 => PC4H9CHO + C2H4 + OH # Reaction 8653 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46084e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5 => C2H5CHO + C4H8-1 + OH # Reaction 8654 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.5136e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6 <=> C4H8OOH2-1 + C3H6 # Reaction 8655 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.84151e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1 <=> C5H10OOH2-1 + C2H4 # Reaction 8656 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.81052e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2 => NC3H7CHO + C3H6 + OH # Reaction 8657 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.47744e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2 + O2 <=> C7H14OOH1-2O2 # Reaction 8658 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 22.QOOH+O2=O2QOOH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING - equation: C7H14OOH1-3 + O2 <=> C7H14OOH1-3O2 # Reaction 8659 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH1-4 + O2 <=> C7H14OOH1-4O2 # Reaction 8660 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH1-5 + O2 <=> C7H14OOH1-5O2 # Reaction 8661 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH2-1 + O2 <=> C7H14OOH2-1O2 # Reaction 8662 rate-constant: {A: 3.088e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: 1.716E+16 3.432E+16 !\Comment: WARNING' - equation: C7H14OOH2-3 + O2 <=> C7H14OOH2-3O2 # Reaction 8663 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH2-4 + O2 <=> C7H14OOH2-4O2 # Reaction 8664 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH2-5 + O2 <=> C7H14OOH2-5O2 # Reaction 8665 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH2-6 + O2 <=> C7H14OOH2-6O2 # Reaction 8666 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH3-1 + O2 <=> C7H14OOH3-1O2 # Reaction 8667 rate-constant: {A: 3.088e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: 1.716E+16 3.432E+16 !\Comment: WARNING' - equation: C7H14OOH3-2 + O2 <=> C7H14OOH3-2O2 # Reaction 8668 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH3-4 + O2 <=> C7H14OOH3-4O2 # Reaction 8669 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH3-5 + O2 <=> C7H14OOH3-5O2 # Reaction 8670 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH3-6 + O2 <=> C7H14OOH3-6O2 # Reaction 8671 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH3-7 + O2 <=> C7H14OOH3-7O2 # Reaction 8672 rate-constant: {A: 3.088e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: 1.716E+16 3.432E+16 !\Comment: WARNING' - equation: C7H14OOH4-1 + O2 <=> C7H14OOH4-1O2 # Reaction 8673 rate-constant: {A: 3.088e+16, b: -1.627, Ea: 198.7} note: '\Author: WARNING !\Ref: 1.716E+16 3.432E+16 !\Comment: WARNING' - equation: C7H14OOH4-2 + O2 <=> C7H14OOH4-2O2 # Reaction 8674 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH4-3 + O2 <=> C7H14OOH4-3O2 # Reaction 8675 rate-constant: {A: 1.567e+14, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: 0.872E+14 1.742E+14 !\Comment: WARNING' - equation: C7H14OOH1-2O2 => C7KET12 + OH # Reaction 8676 rate-constant: {A: 2.441e+07, b: 1.6, Ea: 2.79e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 23.O2QOOH=KET+OH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14OOH1-3O2 => C7KET13 + OH # Reaction 8677 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 => C7KET14 + OH # Reaction 8678 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 => C7KET15 + OH # Reaction 8679 rate-constant: {A: 1115.0, b: 1.8, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 => C7KET21 + OH # Reaction 8680 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 => C7KET23 + OH # Reaction 8681 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 => C7KET24 + OH # Reaction 8682 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 => C7KET25 + OH # Reaction 8683 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 => C7KET26 + OH # Reaction 8684 rate-constant: {A: 1995.0, b: 1.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 => C7KET31 + OH # Reaction 8685 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 => C7KET32 + OH # Reaction 8686 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 => C7KET34 + OH # Reaction 8687 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 => C7KET35 + OH # Reaction 8688 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 => C7KET36 + OH # Reaction 8689 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 => C7KET37 + OH # Reaction 8690 rate-constant: {A: 1995.0, b: 1.9, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 => C7KET41 + OH # Reaction 8691 rate-constant: {A: 376.8, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 => C7KET42 + OH # Reaction 8692 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 => C7KET43 + OH # Reaction 8693 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 <=> C7H13-2D1OOH + HO2 # Reaction 8694 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 23A.O2QOOH=EROOH+HO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING - equation: C7H14OOH1-3O2 <=> C7H13-2D1OOH + HO2 # Reaction 8695 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH1-3O2 <=> C7H13-3D1OOH + HO2 # Reaction 8696 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13-3D1OOH + HO2 # Reaction 8697 rate-constant: {A: 1.08e+11, b: 0.73, Ea: 2.9883e+04} note: '\Author: WARNING !\Ref: ! ! !29883.0 !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13-3D7OOH + HO2 # Reaction 8698 rate-constant: {A: 1.08e+11, b: 0.73, Ea: 2.9883e+04} note: '\Author: WARNING !\Ref: ! ! !29883.0 !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13-3D7OOH + HO2 # Reaction 8699 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13-2D7OOH + HO2 # Reaction 8700 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH2-3O2 <=> C7H13-3D2OOH + HO2 # Reaction 8701 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13-3D2OOH + HO2 # Reaction 8702 rate-constant: {A: 1.08e+11, b: 0.73, Ea: 2.9883e+04} note: '\Author: WARNING !\Ref: ! ! !29883.0 !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13-3D6OOH + HO2 # Reaction 8703 rate-constant: {A: 1.08e+11, b: 0.73, Ea: 2.9883e+04} note: '\Author: WARNING !\Ref: ! ! !29883.0 !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13-3D6OOH + HO2 # Reaction 8704 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13-2D6OOH + HO2 # Reaction 8705 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH2-6O2 <=> C7H13-2D6OOH + HO2 # Reaction 8706 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH2-6O2 <=> C7H13-1D6OOH + HO2 # Reaction 8707 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: ! ! !30100.0 !\Comment: WARNING' - equation: C7H14OOH3-1O2 <=> C7H13-1D3OOH + HO2 # Reaction 8708 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: ! ! !28500.0 !\Comment: WARNING' - equation: C7H14OOH3-2O2 <=> C7H13-1D3OOH + HO2 # Reaction 8709 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: ! ! !30100.0 !\Comment: WARNING' - equation: C7H14OOH3-4O2 <=> C7H13-3D5OOH + HO2 # Reaction 8710 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13-3D5OOH + HO2 # Reaction 8711 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13-2D5OOH + HO2 # Reaction 8712 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH3-6O2 <=> C7H13-2D5OOH + HO2 # Reaction 8713 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH3-6O2 <=> C7H13-1D5OOH + HO2 # Reaction 8714 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: ! ! !30100.0 !\Comment: WARNING' - equation: C7H14OOH3-7O2 <=> C7H13-1D5OOH + HO2 # Reaction 8715 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: ! ! !28500.0 !\Comment: WARNING' - equation: C7H14OOH4-1O2 <=> C7H13-1D4OOH + HO2 # Reaction 8716 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: ! ! !28500.0 !\Comment: WARNING' - equation: C7H14OOH4-2O2 <=> C7H13-1D4OOH + HO2 # Reaction 8717 rate-constant: {A: 3.605e+09, b: 1.13, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: ! ! !30100.0 !\Comment: WARNING' - equation: C7H14OOH4-2O2 <=> C7H13-2D4OOH + HO2 # Reaction 8718 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH4-3O2 <=> C7H13-2D4OOH + HO2 # Reaction 8719 rate-constant: {A: 7.71e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: ! ! !29362.0 !\Comment: WARNING' - equation: C7H14OOH1-2O2 <=> C7H13Q12-3 # Reaction 8720 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 23B.O2QOOH=HOOPOOH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14OOH1-2O2 <=> C7H13Q12-4 # Reaction 8721 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 <=> C7H13Q12-5 # Reaction 8722 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 <=> C7H13Q12-6 # Reaction 8723 rate-constant: {A: 1.3e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 <=> C7H13Q13-2 # Reaction 8724 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 <=> C7H13Q13-4 # Reaction 8725 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 <=> C7H13Q13-5 # Reaction 8726 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 <=> C7H13Q13-6 # Reaction 8727 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 <=> C7H13Q13-7 # Reaction 8728 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13Q14-2 # Reaction 8729 rate-constant: {A: 1.407e+11, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13Q14-3 # Reaction 8730 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13Q14-5 # Reaction 8731 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13Q14-6 # Reaction 8732 rate-constant: {A: 1.407e+11, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 <=> C7H13Q14-7 # Reaction 8733 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13Q15-2 # Reaction 8734 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13Q15-3 # Reaction 8735 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13Q15-4 # Reaction 8736 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13Q15-6 # Reaction 8737 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 <=> C7H13Q15-7 # Reaction 8738 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 <=> C7H13Q12-3 # Reaction 8739 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 <=> C7H13Q12-4 # Reaction 8740 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 <=> C7H13Q12-5 # Reaction 8741 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 <=> C7H13Q23-1 # Reaction 8742 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 <=> C7H13Q23-4 # Reaction 8743 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 <=> C7H13Q23-5 # Reaction 8744 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 <=> C7H13Q23-6 # Reaction 8745 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 <=> C7H13Q23-7 # Reaction 8746 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13Q24-1 # Reaction 8747 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13Q24-3 # Reaction 8748 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13Q24-5 # Reaction 8749 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13Q24-6 # Reaction 8750 rate-constant: {A: 1.407e+11, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 <=> C7H13Q24-7 # Reaction 8751 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13Q25-1 # Reaction 8752 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13Q25-3 # Reaction 8753 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13Q25-4 # Reaction 8754 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13Q25-6 # Reaction 8755 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 <=> C7H13Q25-7 # Reaction 8756 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 <=> C7H13Q26-4 # Reaction 8757 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 <=> C7H13Q26-3 # Reaction 8758 duplicate: true rate-constant: {A: 8.58e+08, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 <=> C7H13Q26-3 # Reaction 8759 duplicate: true rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 <=> C7H13Q26-1 # Reaction 8760 rate-constant: {A: 2.11e+11, b: 0.2, Ea: 3.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 <=> C7H13Q13-2 # Reaction 8761 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 <=> C7H13Q13-4 # Reaction 8762 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 <=> C7H13Q13-5 # Reaction 8763 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 <=> C7H13Q23-1 # Reaction 8764 rate-constant: {A: 2.11e+11, b: 0.2, Ea: 3.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 <=> C7H13Q23-4 # Reaction 8765 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 <=> C7H13Q23-5 # Reaction 8766 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 <=> C7H13Q23-6 # Reaction 8767 rate-constant: {A: 1.3e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 <=> C7H13Q34-1 # Reaction 8768 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 <=> C7H13Q34-2 # Reaction 8769 rate-constant: {A: 1.407e+11, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 <=> C7H13Q34-5 # Reaction 8770 rate-constant: {A: 3.432e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 <=> C7H13Q34-6 # Reaction 8771 rate-constant: {A: 1.407e+11, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 <=> C7H13Q34-7 # Reaction 8772 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13Q35-1 # Reaction 8773 duplicate: true rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13Q35-1 # Reaction 8774 duplicate: true rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13Q35-2 # Reaction 8775 duplicate: true rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13Q35-2 # Reaction 8776 duplicate: true rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 <=> C7H13Q35-4 # Reaction 8777 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 <=> C7H13Q25-6 # Reaction 8778 rate-constant: {A: 1.3e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 <=> C7H13Q25-4 # Reaction 8779 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 <=> C7H13Q25-3 # Reaction 8780 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 <=> C7H13Q25-1 # Reaction 8781 rate-constant: {A: 2.11e+11, b: 0.2, Ea: 3.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 <=> C7H13Q15-4 # Reaction 8782 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 <=> C7H13Q15-3 # Reaction 8783 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 <=> C7H13Q15-2 # Reaction 8784 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 <=> C7H13Q14-2 # Reaction 8785 rate-constant: {A: 4.009e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 <=> C7H13Q14-3 # Reaction 8786 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 <=> C7H13Q14-5 # Reaction 8787 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 <=> C7H13Q24-1 # Reaction 8788 rate-constant: {A: 2.11e+11, b: 0.2, Ea: 3.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 <=> C7H13Q24-3 # Reaction 8789 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 <=> C7H13Q24-5 # Reaction 8790 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 <=> C7H13Q24-6 # Reaction 8791 rate-constant: {A: 1.3e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 <=> C7H13Q34-1 # Reaction 8792 rate-constant: {A: 1.439e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 <=> C7H13Q34-2 # Reaction 8793 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 <=> C7H13Q34-5 # Reaction 8794 rate-constant: {A: 7.033e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 <=> C7H13Q34-6 # Reaction 8795 rate-constant: {A: 1.859e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 <=> C7H13Q34-7 # Reaction 8796 rate-constant: {A: 1.47e+05, b: 1.5, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-3 => NC5H10CHO-1 + CH2O2H + OH # Reaction 8797 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 5.58888e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 23C.HOOPOOH_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13Q12-4 => C5H10-1 + HO2CH2CHO + OH # Reaction 8798 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3964.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-5 <=> C4H8-1 + C3H51-2,3OOH # Reaction 8799 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.60251e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-4 => C2H4O2H + PC4H8CHO-1 + OH # Reaction 8800 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 4.78209e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-5 => C3KET13 + C4H8-1 + OH # Reaction 8801 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.42764e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-6 => C4H71-4OOH + C3H6 + HO2 # Reaction 8802 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.84151e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-2 => AC3H5OOH + NC3H7CHO + OH # Reaction 8803 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.65004e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-3 => C6H11-1D3OOH + CH2O + OH # Reaction 8804 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.89684e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-6 => NC4KET14 + C3H6 + OH # Reaction 8805 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.47744e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-7 <=> C5H91-2,5OOH + C2H4 # Reaction 8806 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.75471e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-2 <=> AC3H5OOH + C4H8OOH2-1 # Reaction 8807 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.14436e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-3 => C6H11-1D4OOH + CH2O + OH # Reaction 8808 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.73306e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-3 => C4H71-4OOH + C2H5CHO + OH # Reaction 8809 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.48869e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-4 <=> C2H4O2H + C5H91-3OOH # Reaction 8810 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.76156e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-7 => NC5KET15 + C2H4 + OH # Reaction 8811 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.40625e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-1 => CH2CHO + PC4H9CHO + 2 OH # Reaction 8812 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.15952e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-4 => CH3CHO + PC4H8CHO-1 + 2 OH # Reaction 8813 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.14289e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-5 => C3KET12 + C4H8-1 + OH # Reaction 8814 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.40326e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-6 => C4H71-3OOH + C3H6 + HO2 # Reaction 8815 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.84151e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-1 => CH2CHO + C5H10OOH2-1 + OH # Reaction 8816 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 4.86558e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-6 => NC4KET13 + C3H6 + OH # Reaction 8817 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.47744e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-7 <=> C5H91-2,4OOH + C2H4 # Reaction 8818 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-3 => C2H5CHO + C4H71-3OOH + OH # Reaction 8819 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.48657e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-4 => CH3CHO + C5H91-3OOH + OH # Reaction 8820 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.46389e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-7 => NC5KET14 + C2H4 + OH # Reaction 8821 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.42427e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-3 <=> C4H71-3OOH + C3H6OOH2-1 # Reaction 8822 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.79318e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-4 => CH3CHO + C5H91-4OOH + OH # Reaction 8823 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.48403e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-1 => NC5KET12 + C2H4 + OH # Reaction 8824 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.54671e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-2 => CH3CHCHO + NC3H7CHO + 2 OH # Reaction 8825 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.10876e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-5 => C2H5CHO + C3H6CHO-1 + 2 OH # Reaction 8826 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 3.16769e+04} note: '\Author: WARNING !\Ref: !ABS_C3H6CHO-1 / C3H6CHO-3 !\Comment: WARNING' - equation: C7H13Q34-6 => NC4KET12 + C3H6 + OH # Reaction 8827 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.65289e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-7 <=> C5H91-2,3OOH + C2H4 # Reaction 8828 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-1 => NC5KET13 + C2H4 + OH # Reaction 8829 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.42427e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-2 => CH3CHCHO + C4H8OOH2-1 + OH # Reaction 8830 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 4.77837e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET12 <=> C7KET12O + OH # Reaction 8831 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 24.KET_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING - equation: C7KET13 <=> C7KET13O + OH # Reaction 8832 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET14 <=> C7KET14O + OH # Reaction 8833 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET15 <=> C7KET15O + OH # Reaction 8834 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET21 <=> C7KET21O + OH # Reaction 8835 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: ! ! !42300.0 +0.5 KCAL 43000.0 !\Comment: WARNING' - equation: C7KET23 <=> C7KET23O + OH # Reaction 8836 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET24 <=> C7KET24O + OH # Reaction 8837 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET25 <=> C7KET25O + OH # Reaction 8838 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET26 <=> C7KET26O + OH # Reaction 8839 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET31 <=> C7KET31O + OH # Reaction 8840 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: ! ! !42300.0 +0.5 KCAL 42300.0 !\Comment: WARNING' - equation: C7KET32 <=> C7KET32O + OH # Reaction 8841 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET34 <=> C7KET34O + OH # Reaction 8842 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET35 <=> C7KET35O + OH # Reaction 8843 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET36 <=> C7KET36O + OH # Reaction 8844 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET37 <=> C7KET37O + OH # Reaction 8845 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: ! ! !42300.0 +0.5 KCAL 43000.0 !\Comment: WARNING' - equation: C7KET41 <=> C7KET41O + OH # Reaction 8846 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.24e+04} note: '\Author: WARNING !\Ref: ! ! !42300.0 +0.5 KCAL 43000.0 !\Comment: WARNING' - equation: C7KET42 <=> C7KET42O + OH # Reaction 8847 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET43 <=> C7KET43O + OH # Reaction 8848 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.22e+04} note: '\Author: WARNING !\Ref: ! ! !41900.0 +0.5 KCAL 42600.0 !\Comment: WARNING' - equation: C7KET12O <=> NC5H11CHO + HCO # Reaction 8849 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13O <=> PC4H9CHO + CH2CHO # Reaction 8850 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET14O <=> NC3H7CHO + CH2CH2CHO # Reaction 8851 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET15O <=> C2H5CHO + C3H6CHO-3 # Reaction 8852 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: !ABS_C3H6CHO-1 / C3H6CHO-3 !\Comment: WARNING' - equation: C7KET21O <=> CH2O + NC5H11CO # Reaction 8853 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET23O <=> PC4H9CHO + CH3CO # Reaction 8854 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24O <=> NC3H7CHO + CH3COCH2 # Reaction 8855 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET25O <=> C2H5CHO + CH2CH2COCH3 # Reaction 8856 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET26O <=> CH3CHO + CH2CH2CH2COCH3 # Reaction 8857 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET31O <=> CH2O + C6Y2-1J # Reaction 8858 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET32O <=> CH3CHO + PC4H9CO # Reaction 8859 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET34O <=> NC3H7CHO + C2H5CO # Reaction 8860 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35O <=> C2H5CHO + C2H5COCH2 # Reaction 8861 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET36O <=> CH3CHO + CH2CH2COC2H5 # Reaction 8862 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET37O <=> C6Y3-6J + CH2O # Reaction 8863 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET41O <=> C6Y3-1J + CH2O # Reaction 8864 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET42O <=> CH3CHO + NC3H7COCH2 # Reaction 8865 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET43O <=> C2H5CHO + NC3H7CO # Reaction 8866 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-3 <=> C7H13-2D1OOH + HO2 # Reaction 8867 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 24A.HOOPOOH=EROOH+HO2!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13Q13-2 <=> C7H13-1D3OOH + HO2 # Reaction 8868 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-2 <=> C7H13-2D1OOH + HO2 # Reaction 8869 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-4 <=> C7H13-3D1OOH + HO2 # Reaction 8870 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-2 <=> C7H13-1D4OOH + HO2 # Reaction 8871 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-3 <=> C7H13-3D1OOH + HO2 # Reaction 8872 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-5 <=> C7H13-3D7OOH + HO2 # Reaction 8873 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-2 <=> C7H13-1D5OOH + HO2 # Reaction 8874 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-4 <=> C7H13-3D7OOH + HO2 # Reaction 8875 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-6 <=> C7H13-2D7OOH + HO2 # Reaction 8876 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-1 <=> C7H13-1D3OOH + HO2 # Reaction 8877 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-4 <=> C7H13-3D2OOH + HO2 # Reaction 8878 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-1 <=> C7H13-1D4OOH + HO2 # Reaction 8879 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-3 <=> C7H13-2D4OOH + HO2 # Reaction 8880 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-3 <=> C7H13-3D2OOH + HO2 # Reaction 8881 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-5 <=> C7H13-3D6OOH + HO2 # Reaction 8882 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-1 <=> C7H13-1D5OOH + HO2 # Reaction 8883 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-3 <=> C7H13-2D5OOH + HO2 # Reaction 8884 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-4 <=> C7H13-3D6OOH + HO2 # Reaction 8885 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-6 <=> C7H13-2D6OOH + HO2 # Reaction 8886 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-1 <=> C7H13-1D6OOH + HO2 # Reaction 8887 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-3 <=> C7H13-2D6OOH + HO2 # Reaction 8888 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-2 <=> C7H13-2D4OOH + HO2 # Reaction 8889 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-5 <=> C7H13-3D5OOH + HO2 # Reaction 8890 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-2 <=> C7H13-2D5OOH + HO2 # Reaction 8891 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-4 <=> C7H13-3D5OOH + HO2 # Reaction 8892 rate-constant: {A: 7.0e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-1D4OOH => C3H5-A + NC3H7CHO + OH # Reaction 8893 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 24B.EROOH_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13-1D5OOH => C4H71-4 + C2H5CHO + OH # Reaction 8894 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-1D6OOH => C5H91-5 + CH3CHO + OH # Reaction 8895 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-2D4OOH => SC3H5CHO + NC3H7 + OH # Reaction 8896 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-2D5OOH => C4H71-3 + C2H5CHO + OH # Reaction 8897 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-2D6OOH => C5H92-5 + CH3CHO + OH # Reaction 8898 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-2D7OOH => C6H112-6 + CH2O + OH # Reaction 8899 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-3D1OOH => C6H111-3 + CH2O + OH # Reaction 8900 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-3D2OOH => C6D2Y1 + CH3 + OH # Reaction 8901 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-3D5OOH => C4H7CHO-2 + C2H5 + OH # Reaction 8902 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-3D6OOH => C5H91-3 + CH3CHO + OH # Reaction 8903 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-3D7OOH => C6H113-1 + CH2O + OH # Reaction 8904 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-3 <=> C7H13O13-2OOH + OH # Reaction 8905 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.6331e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 24C.HOOPOOH=CETH-OOH+OH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13Q12-3 <=> C7H13O23-1OOH + OH # Reaction 8906 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-4 <=> C7H13O14-2OOH + OH # Reaction 8907 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.0501e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-4 <=> C7H13O24-1OOH + OH # Reaction 8908 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-5 <=> C7H13O15-2OOH + OH # Reaction 8909 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1137e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-5 <=> C7H13O25-1OOH + OH # Reaction 8910 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q12-6 <=> C7H13O26-1OOH + OH # Reaction 8911 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1129e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-2 <=> C7H13O12-3OOH + OH # Reaction 8912 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-2 <=> C7H13O23-1OOH + OH # Reaction 8913 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-4 <=> C7H13O14-3OOH + OH # Reaction 8914 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.0068e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-4 <=> C7H13O34-1OOH + OH # Reaction 8915 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-5 <=> C7H13O15-3OOH + OH # Reaction 8916 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1137e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-5 <=> C7H13O35-1OOH + OH # Reaction 8917 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-6 <=> C7H13O25-7OOH + OH # Reaction 8918 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q13-7 <=> C7H13O15-7OOH + OH # Reaction 8919 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1908e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-2 <=> C7H13O12-4OOH + OH # Reaction 8920 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-2 <=> C7H13O24-1OOH + OH # Reaction 8921 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7323e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-3 <=> C7H13O13-4OOH + OH # Reaction 8922 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.6331e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-3 <=> C7H13O34-1OOH + OH # Reaction 8923 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-5 <=> C7H13O15-4OOH + OH # Reaction 8924 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.0825e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-5 <=> C7H13O34-7OOH + OH # Reaction 8925 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-6 <=> C7H13O24-7OOH + OH # Reaction 8926 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q14-7 <=> C7H13O14-7OOH + OH # Reaction 8927 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.1573e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-2 <=> C7H13O12-5OOH + OH # Reaction 8928 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.0714e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-2 <=> C7H13O25-1OOH + OH # Reaction 8929 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-3 <=> C7H13O13-5OOH + OH # Reaction 8930 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.662e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-3 <=> C7H13O35-1OOH + OH # Reaction 8931 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-4 <=> C7H13O14-5OOH + OH # Reaction 8932 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.0068e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-4 <=> C7H13O34-7OOH + OH # Reaction 8933 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-6 <=> C7H13O23-7OOH + OH # Reaction 8934 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q15-7 <=> C7H13O13-7OOH + OH # Reaction 8935 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7334e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-1 <=> C7H13O12-3OOH + OH # Reaction 8936 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.2372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-1 <=> C7H13O13-2OOH + OH # Reaction 8937 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-4 <=> C7H13O24-3OOH + OH # Reaction 8938 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7323e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-4 <=> C7H13O34-2OOH + OH # Reaction 8939 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-5 <=> C7H13O25-3OOH + OH # Reaction 8940 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-5 <=> C7H13O35-2OOH + OH # Reaction 8941 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-6 <=> C7H13O26-3OOH + OH # Reaction 8942 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1129e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-6 <=> C7H13O25-6OOH + OH # Reaction 8943 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q23-7 <=> C7H13O15-6OOH + OH # Reaction 8944 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1908e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-1 <=> C7H13O12-4OOH + OH # Reaction 8945 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.2372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-1 <=> C7H13O14-2OOH + OH # Reaction 8946 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.163e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-3 <=> C7H13O23-4OOH + OH # Reaction 8947 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-3 <=> C7H13O34-2OOH + OH # Reaction 8948 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-5 <=> C7H13O25-4OOH + OH # Reaction 8949 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-5 <=> C7H13O34-6OOH + OH # Reaction 8950 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-6 <=> C7H13O26-4OOH + OH # Reaction 8951 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1129e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-6 <=> C7H13O24-6OOH + OH # Reaction 8952 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q24-7 <=> C7H13O14-6OOH + OH # Reaction 8953 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.1573e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-1 <=> C7H13O12-5OOH + OH # Reaction 8954 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.2372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-1 <=> C7H13O15-2OOH + OH # Reaction 8955 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1949e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-3 <=> C7H13O23-5OOH + OH # Reaction 8956 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-3 <=> C7H13O35-2OOH + OH # Reaction 8957 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7323e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-4 <=> C7H13O24-5OOH + OH # Reaction 8958 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7323e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-4 <=> C7H13O34-6OOH + OH # Reaction 8959 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-6 <=> C7H13O26-3OOH + OH # Reaction 8960 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.0817e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-6 <=> C7H13O23-6OOH + OH # Reaction 8961 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q25-7 <=> C7H13O13-6OOH + OH # Reaction 8962 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7334e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-1 <=> C7H13O12-6OOH + OH # Reaction 8963 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.2372e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-3 <=> C7H13O23-6OOH + OH # Reaction 8964 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-3 <=> C7H13O25-6OOH + OH # Reaction 8965 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q26-4 <=> C7H13O24-6OOH + OH # Reaction 8966 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-1 <=> C7H13O13-4OOH + OH # Reaction 8967 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7334e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-1 <=> C7H13O14-3OOH + OH # Reaction 8968 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.1573e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-2 <=> C7H13O23-4OOH + OH # Reaction 8969 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-2 <=> C7H13O24-3OOH + OH # Reaction 8970 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-5 <=> C7H13O35-4OOH + OH # Reaction 8971 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-5 <=> C7H13O34-5OOH + OH # Reaction 8972 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-6 <=> C7H13O25-4OOH + OH # Reaction 8973 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-6 <=> C7H13O24-5OOH + OH # Reaction 8974 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7612e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-7 <=> C7H13O15-4OOH + OH # Reaction 8975 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1908e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q34-7 <=> C7H13O14-5OOH + OH # Reaction 8976 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.1573e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-1 <=> C7H13O13-5OOH + OH # Reaction 8977 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.7334e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-1 <=> C7H13O15-3OOH + OH # Reaction 8978 rate-constant: {A: 1.04e+10, b: 0.0, Ea: 1.1908e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-2 <=> C7H13O23-5OOH + OH # Reaction 8979 rate-constant: {A: 4.44e+09, b: 0.916, Ea: 9389.0} note: '+1.78000000E+012 +0.00000000E+000 +1.27020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-2 <=> C7H13O25-3OOH + OH # Reaction 8980 rate-constant: {A: 4.81e+07, b: 0.94, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13Q35-4 <=> C7H13O34-5OOH + OH # Reaction 8981 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.1702e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O12-3OOH => CH2CHO + PC4H9CHO + OH # Reaction 8982 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 24D.CETH-OOH_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13O12-4OOH => C3H5O + NC3H7CHO + OH # Reaction 8983 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O12-5OOH => C4H7O12-4 + C2H5CHO + OH # Reaction 8984 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O12-6OOH => C5H9O12-5 + CH3CHO + OH # Reaction 8985 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O13-2OOH => CH2CHO + PC4H9CHO + OH # Reaction 8986 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O13-4OOH => CH2CH2CHO + NC3H7CHO + OH # Reaction 8987 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O13-5OOH => C4H7O13-4 + C2H5CHO + OH # Reaction 8988 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O13-6OOH => C5H9O13-5 + CH3CHO + OH # Reaction 8989 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O13-7OOH => C6H11O13-6 + CH2O + OH # Reaction 8990 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O14-2OOH => CH2O + NC5H10CHO-2 + OH # Reaction 8991 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O14-3OOH => CH2CH2CHO + NC3H7CHO + OH # Reaction 8992 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O14-5OOH => C3H6CHO-3 + C2H5CHO + OH # Reaction 8993 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: !ABS_C3H6CHO-1 / C3H6CHO-3 !\Comment: WARNING' - equation: C7H13O14-6OOH => C5H9O14-5 + CH3CHO + OH # Reaction 8994 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O14-7OOH => C6H11O14-6 + CH2O + OH # Reaction 8995 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O15-2OOH => CH2O + NC5H10CHO-3 + OH # Reaction 8996 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O15-3OOH => C4H8-1 + OCHCH2CH2O + OH # Reaction 8997 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O15-4OOH => C3H6CHO-3 + C2H5CHO + OH # Reaction 8998 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: !ABS_C3H6CHO-1 / C3H6CHO-3 !\Comment: WARNING' - equation: C7H13O15-6OOH => PC4H8CHO-4 + CH3CHO + OH # Reaction 8999 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O15-7OOH => C6H11O15-6 + CH2O + OH # Reaction 9000 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O23-1OOH => CH2O + NC5H10CHO-1 + OH # Reaction 9001 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O23-4OOH => CH3CHCHO + NC3H7CHO + OH # Reaction 9002 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O23-5OOH => C4H7O23-1 + C2H5CHO + OH # Reaction 9003 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O23-6OOH => C5H9O23-5 + CH3CHO + OH # Reaction 9004 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O23-7OOH => C6H11O23-6 + CH2O + OH # Reaction 9005 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O24-1OOH => CH2O + NC5H10CHO-2 + OH # Reaction 9006 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O24-3OOH => CH3CHCHO + NC3H7CHO + OH # Reaction 9007 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O24-5OOH => C3H6CHO-2 + C2H5CHO + OH # Reaction 9008 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O24-6OOH => C5H9O24-1 + CH3CHO + OH # Reaction 9009 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O24-7OOH => C6H11O24-6 + CH2O + OH # Reaction 9010 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O25-1OOH => CH2O + NC5H10CHO-3 + OH # Reaction 9011 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O25-3OOH => CH3CHO + PC4H8CHO-2 + OH # Reaction 9012 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O25-4OOH => C3H6CHO-2 + C2H5CHO + OH # Reaction 9013 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O25-6OOH => PC4H8CHO-3 + CH3CHO + OH # Reaction 9014 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O25-7OOH => C6H11-1D5O + CH2O + OH # Reaction 9015 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O26-1OOH => CH2O + NC5H10CHO-4 + OH # Reaction 9016 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O26-3OOH => CH3CHO + PC4H8CHO-3 + OH # Reaction 9017 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O26-4OOH => C3H6 + C4Y1-3OR + OH # Reaction 9018 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O34-1OOH => C6H11O23-1 + CH2O + OH # Reaction 9019 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O34-2OOH => CH3CHO + PC4H8CHO-1 + OH # Reaction 9020 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O34-5OOH => C3H6CHO-1 + C2H5CHO + OH # Reaction 9021 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: !ABS_C3H6CHO-1 / C3H6CHO-3 !\Comment: WARNING' - equation: C7H13O34-6OOH => C5H9O23-1 + CH3CHO + OH # Reaction 9022 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O34-7OOH => C6H11O34-1 + CH2O + OH # Reaction 9023 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O35-1OOH => CH2O + C6H11O24-1 + OH # Reaction 9024 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O35-2OOH => CH3CHO + PC4H8CHO-2 + OH # Reaction 9025 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13O35-4OOH => C2H5CHO + C3H6CHO-3 + OH # Reaction 9026 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.16e+04} note: '\Author: WARNING !\Ref: !ABS_C3H6CHO-1 / C3H6CHO-3 !\Comment: WARNING' - equation: C7H14O1-2 + OH => CH2CO + C5H11-1 + H2O # Reaction 9027 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 25.CETH_DECOMPOSTION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING - equation: C7H14O1-2 + OH => C2H3CHO + PC4H9 + H2O # Reaction 9028 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-3 + OH => C2H4 + PC4H9CO + H2O # Reaction 9029 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-3 + OH => HCO + C6H12-1 + H2O # Reaction 9030 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-4 + OH => NC3H7COCH2 + C2H4 + H2O # Reaction 9031 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-4 + OH => CH2CHO + C5H10-1 + H2O # Reaction 9032 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-5 + OH => CH2CH2CHO + C4H8-1 + H2O # Reaction 9033 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-5 + OH => CH2CH2COC2H5 + C2H4 + H2O # Reaction 9034 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-3 + OH => C2H3COCH3 + NC3H7 + H2O # Reaction 9035 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-3 + OH => PC4H9CO + C2H4 + H2O # Reaction 9036 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-4 + OH => C3H6 + NC3H7CO + H2O # Reaction 9037 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-4 + OH => CH3CO + C5H10-1 + H2O # Reaction 9038 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-5 + OH => C2H5COCH2 + C3H6 + H2O # Reaction 9039 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-5 + OH => CH3COCH2 + C4H8-1 + H2O # Reaction 9040 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O2-6 + OH => C3H6 + CH2CH2COCH3 + H2O # Reaction 9041 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O3-4 + OH => C2H5 + NC53ONE-1 + H2O # Reaction 9042 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O3-4 + OH => C2H5CHCO + NC3H7 + H2O # Reaction 9043 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O3-5 + OH => C2H5CO + C4H8-1 + H2O # Reaction 9044 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: 5.500E+12 0.0000 0.0 !\Comment: WARNING' - equation: C7H14O1-2 + HO2 => CH2CO + C5H11-1 + H2O2 # Reaction 9045 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-2 + HO2 => C2H3CHO + PC4H9 + H2O2 # Reaction 9046 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-3 + HO2 => C2H4 + PC4H9CO + H2O2 # Reaction 9047 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-3 + HO2 => HCO + C6H12-1 + H2O2 # Reaction 9048 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-4 + HO2 => NC3H7COCH2 + C2H4 + H2O2 # Reaction 9049 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-4 + HO2 => CH2CHO + C5H10-1 + H2O2 # Reaction 9050 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-5 + HO2 => CH2CH2CHO + C4H8-1 + H2O2 # Reaction 9051 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O1-5 + HO2 => CH2CH2COC2H5 + C2H4 + H2O2 # Reaction 9052 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-3 + HO2 => C2H3COCH3 + NC3H7 + H2O2 # Reaction 9053 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-3 + HO2 => PC4H9CO + C2H4 + H2O2 # Reaction 9054 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-4 + HO2 => C3H6 + NC3H7CO + H2O2 # Reaction 9055 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-4 + HO2 => CH3CO + C5H10-1 + H2O2 # Reaction 9056 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-5 + HO2 => C2H5COCH2 + C3H6 + H2O2 # Reaction 9057 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-5 + HO2 => CH3COCH2 + C4H8-1 + H2O2 # Reaction 9058 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O2-6 + HO2 => C3H6 + CH2CH2COCH3 + H2O2 # Reaction 9059 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O3-4 + HO2 => C2H5 + NC53ONE-1 + H2O2 # Reaction 9060 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O3-4 + HO2 => C2H5CHCO + NC3H7 + H2O2 # Reaction 9061 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14O3-5 + HO2 => C2H5CO + C4H8-1 + H2O2 # Reaction 9062 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.77e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24 => H2O + C7Y24 # Reaction 9063 rate-constant: {A: 1.28e+07, b: 2.25, Ea: 4.495e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: X1.DIONE_FORMATION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7KET13 => H2O + C7Y13 # Reaction 9064 rate-constant: {A: 1.28e+07, b: 2.25, Ea: 4.495e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET42 => H2O + C7Y24 # Reaction 9065 rate-constant: {A: 1.28e+07, b: 2.25, Ea: 4.495e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35 => H2O + C7Y35 # Reaction 9066 rate-constant: {A: 1.28e+07, b: 2.25, Ea: 4.495e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24O => C7Y24 + H # Reaction 9067 duplicate: true rate-constant: {A: 2.43e+09, b: 1.42, Ea: 1.938e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24O => C7Y24 + H # Reaction 9068 duplicate: true rate-constant: {A: 74.92, b: 3.49, Ea: 1.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13O => C7Y13 + H # Reaction 9069 duplicate: true rate-constant: {A: 2.43e+09, b: 1.42, Ea: 1.938e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13O => C7Y13 + H # Reaction 9070 duplicate: true rate-constant: {A: 74.92, b: 3.49, Ea: 1.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET42O => C7Y24 + H # Reaction 9071 duplicate: true rate-constant: {A: 2.43e+09, b: 1.42, Ea: 1.938e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET42O => C7Y24 + H # Reaction 9072 duplicate: true rate-constant: {A: 74.92, b: 3.49, Ea: 1.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35O => C7Y35 + H # Reaction 9073 duplicate: true rate-constant: {A: 2.43e+09, b: 1.42, Ea: 1.938e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35O => C7Y35 + H # Reaction 9074 duplicate: true rate-constant: {A: 74.92, b: 3.49, Ea: 1.98e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24O + O2 => C7Y24 + HO2 # Reaction 9075 rate-constant: {A: 9.04e+09, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13O + O2 => C7Y13 + HO2 # Reaction 9076 rate-constant: {A: 9.04e+09, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET42O + O2 => C7Y24 + HO2 # Reaction 9077 rate-constant: {A: 9.04e+09, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35O + O2 => C7Y35 + HO2 # Reaction 9078 rate-constant: {A: 9.04e+09, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24 + OH => H2O + OH + C7Y24 # Reaction 9079 rate-constant: {A: 1.19e+10, b: 0.0, Ea: 1680.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13 + OH => H2O + OH + C7Y13 # Reaction 9080 rate-constant: {A: 1.19e+10, b: 0.0, Ea: 1680.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET42 + OH => H2O + OH + C7Y24 # Reaction 9081 rate-constant: {A: 1.19e+10, b: 0.0, Ea: 1680.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35 + OH => H2O + OH + C7Y35 # Reaction 9082 rate-constant: {A: 1.19e+10, b: 0.0, Ea: 1680.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13 => HOCHO + C6Y2 # Reaction 9083 rate-constant: {A: 1.7e+05, b: 1.13, Ea: 2.61e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET13 => CH3COOH + PC4H9CHO # Reaction 9084 rate-constant: {A: 5.1e+05, b: 1.13, Ea: 2.61e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET24 => CH3COOH + NC3H7COCH3 # Reaction 9085 rate-constant: {A: 1.7e+05, b: 1.13, Ea: 2.61e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7KET35 => C2H5COOH + C2H5COCH3 # Reaction 9086 rate-constant: {A: 3.4e+05, b: 1.13, Ea: 2.61e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CO + PC4H9 <=> C6Y2 # Reaction 9087 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 + CH3 => CH3O + C7H14OOH1-2O # Reaction 9088 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: X2.O2QOOH+R'=OQOOH+R'O,ETC!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14OOH1-3O2 + CH3 => CH3O + C7H14OOH1-3O # Reaction 9089 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 + CH3 => CH3O + C7H14OOH1-4O # Reaction 9090 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 + CH3 => CH3O + C7H14OOH1-5O # Reaction 9091 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 + CH3 => CH3O + C7H14OOH2-1O # Reaction 9092 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 + CH3 => CH3O + C7H14OOH2-3O # Reaction 9093 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 + CH3 => CH3O + C7H14OOH2-4O # Reaction 9094 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 + CH3 => CH3O + C7H14OOH2-5O # Reaction 9095 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 + CH3 => CH3O + C7H14OOH2-6O # Reaction 9096 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 + CH3 => CH3O + C7H14OOH3-1O # Reaction 9097 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 + CH3 => CH3O + C7H14OOH3-2O # Reaction 9098 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 + CH3 => CH3O + C7H14OOH3-4O # Reaction 9099 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 + CH3 => CH3O + C7H14OOH3-5O # Reaction 9100 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 + CH3 => CH3O + C7H14OOH3-6O # Reaction 9101 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 + CH3 => CH3O + C7H14OOH3-7O # Reaction 9102 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 + CH3 => CH3O + C7H14OOH4-1O # Reaction 9103 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 + CH3 => CH3O + C7H14OOH4-2O # Reaction 9104 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 + CH3 => CH3O + C7H14OOH4-3O # Reaction 9105 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 + C2H5 => C2H5O + C7H14OOH1-2O # Reaction 9106 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 + C2H5 => C2H5O + C7H14OOH1-3O # Reaction 9107 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 + C2H5 => C2H5O + C7H14OOH1-4O # Reaction 9108 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 + C2H5 => C2H5O + C7H14OOH1-5O # Reaction 9109 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 + C2H5 => C2H5O + C7H14OOH2-1O # Reaction 9110 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 + C2H5 => C2H5O + C7H14OOH2-3O # Reaction 9111 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 + C2H5 => C2H5O + C7H14OOH2-4O # Reaction 9112 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 + C2H5 => C2H5O + C7H14OOH2-5O # Reaction 9113 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 + C2H5 => C2H5O + C7H14OOH2-6O # Reaction 9114 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 + C2H5 => C2H5O + C7H14OOH3-1O # Reaction 9115 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 + C2H5 => C2H5O + C7H14OOH3-2O # Reaction 9116 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 + C2H5 => C2H5O + C7H14OOH3-4O # Reaction 9117 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 + C2H5 => C2H5O + C7H14OOH3-5O # Reaction 9118 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 + C2H5 => C2H5O + C7H14OOH3-6O # Reaction 9119 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 + C2H5 => C2H5O + C7H14OOH3-7O # Reaction 9120 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 + C2H5 => C2H5O + C7H14OOH4-1O # Reaction 9121 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 + C2H5 => C2H5O + C7H14OOH4-2O # Reaction 9122 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 + C2H5 => C2H5O + C7H14OOH4-3O # Reaction 9123 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O => C3KET13 + PC4H9 # Reaction 9124 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OOH1-3O => C2H4O2H + PC4H9CHO # Reaction 9125 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OOH1-4O => NC4KET14 + NC3H7 # Reaction 9126 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OOH1-4O => C3H6OOH1-3 + NC3H7CHO # Reaction 9127 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OOH1-5O => NC5KET15 + C2H5 # Reaction 9128 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OOH1-5O => C4H8OOH1-4 + C2H5CHO # Reaction 9129 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OOH2-3O => CH3CHO + PC4H9CHO + OH # Reaction 9130 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O => C3KET12 + PC4H9 # Reaction 9131 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O => NC4KET13 + NC3H7 # Reaction 9132 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O => C3H6OOH2-1 + NC3H7CHO # Reaction 9133 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O => NC5KET14 + C2H5 # Reaction 9134 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O => C4H8OOH2-4 + C2H5CHO # Reaction 9135 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O => C6KET15 + CH3 # Reaction 9136 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O => C5H10OOH2-5 + CH3CHO # Reaction 9137 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O => CH2O + C6H12OOH2-1 # Reaction 9138 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O => CH3CHO + PC4H9CHO + OH # Reaction 9139 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O => C6KET12 + CH3 # Reaction 9140 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O => NC4KET12 + NC3H7 # Reaction 9141 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O => C2H5CHO + NC3H7CHO + OH # Reaction 9142 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O => NC5KET13 + C2H5 # Reaction 9143 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O => C4H8OOH2-1 + C2H5CHO # Reaction 9144 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O => C6KET14 + CH3 # Reaction 9145 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O => C5H10OOH3-1 + CH3CHO # Reaction 9146 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O => C6H12OOH3-6 + CH2O # Reaction 9147 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O => C6H12OOH3-1 + CH2O # Reaction 9148 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O => C6KET13 + CH3 # Reaction 9149 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O => CH3CHO + C5H10OOH2-1 # Reaction 9150 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O => NC5KET12 + C2H5 # Reaction 9151 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O => C2H5CHO + NC3H7CHO + OH # Reaction 9152 rate-constant: {A: 2.9e+12, b: 0.4, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 + C7H15-1 => C7H15-1O + C7H14OOH1-2O # Reaction 9153 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 + C7H15-1 => C7H15-1O + C7H14OOH1-3O # Reaction 9154 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 + C7H15-1 => C7H15-1O + C7H14OOH1-4O # Reaction 9155 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 + C7H15-1 => C7H15-1O + C7H14OOH1-5O # Reaction 9156 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 + C7H15-1 => C7H15-1O + C7H14OOH2-1O # Reaction 9157 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 + C7H15-1 => C7H15-1O + C7H14OOH2-3O # Reaction 9158 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 + C7H15-1 => C7H15-1O + C7H14OOH2-4O # Reaction 9159 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 + C7H15-1 => C7H15-1O + C7H14OOH2-5O # Reaction 9160 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 + C7H15-1 => C7H15-1O + C7H14OOH2-6O # Reaction 9161 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 + C7H15-1 => C7H15-1O + C7H14OOH3-1O # Reaction 9162 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 + C7H15-1 => C7H15-1O + C7H14OOH3-2O # Reaction 9163 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 + C7H15-1 => C7H15-1O + C7H14OOH3-4O # Reaction 9164 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 + C7H15-1 => C7H15-1O + C7H14OOH3-5O # Reaction 9165 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 + C7H15-1 => C7H15-1O + C7H14OOH3-6O # Reaction 9166 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 + C7H15-1 => C7H15-1O + C7H14OOH3-7O # Reaction 9167 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 + C7H15-1 => C7H15-1O + C7H14OOH4-1O # Reaction 9168 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 + C7H15-1 => C7H15-1O + C7H14OOH4-2O # Reaction 9169 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 + C7H15-1 => C7H15-1O + C7H14OOH4-3O # Reaction 9170 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 + C7H15-2 => C7H15-2O + C7H14OOH1-2O # Reaction 9171 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 + C7H15-2 => C7H15-2O + C7H14OOH1-3O # Reaction 9172 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 + C7H15-2 => C7H15-2O + C7H14OOH1-4O # Reaction 9173 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 + C7H15-2 => C7H15-2O + C7H14OOH1-5O # Reaction 9174 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 + C7H15-2 => C7H15-2O + C7H14OOH2-1O # Reaction 9175 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 + C7H15-2 => C7H15-2O + C7H14OOH2-3O # Reaction 9176 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 + C7H15-2 => C7H15-2O + C7H14OOH2-4O # Reaction 9177 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 + C7H15-2 => C7H15-2O + C7H14OOH2-5O # Reaction 9178 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 + C7H15-2 => C7H15-2O + C7H14OOH2-6O # Reaction 9179 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 + C7H15-2 => C7H15-2O + C7H14OOH3-1O # Reaction 9180 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 + C7H15-2 => C7H15-2O + C7H14OOH3-2O # Reaction 9181 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 + C7H15-2 => C7H15-2O + C7H14OOH3-4O # Reaction 9182 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 + C7H15-2 => C7H15-2O + C7H14OOH3-5O # Reaction 9183 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 + C7H15-2 => C7H15-2O + C7H14OOH3-6O # Reaction 9184 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 + C7H15-2 => C7H15-2O + C7H14OOH3-7O # Reaction 9185 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 + C7H15-2 => C7H15-2O + C7H14OOH4-1O # Reaction 9186 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 + C7H15-2 => C7H15-2O + C7H14OOH4-2O # Reaction 9187 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 + C7H15-2 => C7H15-2O + C7H14OOH4-3O # Reaction 9188 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 + C7H15-3 => C7H15-3O + C7H14OOH1-2O # Reaction 9189 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 + C7H15-3 => C7H15-3O + C7H14OOH1-3O # Reaction 9190 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 + C7H15-3 => C7H15-3O + C7H14OOH1-4O # Reaction 9191 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 + C7H15-3 => C7H15-3O + C7H14OOH1-5O # Reaction 9192 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 + C7H15-3 => C7H15-3O + C7H14OOH2-1O # Reaction 9193 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 + C7H15-3 => C7H15-3O + C7H14OOH2-3O # Reaction 9194 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 + C7H15-3 => C7H15-3O + C7H14OOH2-4O # Reaction 9195 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 + C7H15-3 => C7H15-3O + C7H14OOH2-5O # Reaction 9196 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 + C7H15-3 => C7H15-3O + C7H14OOH2-6O # Reaction 9197 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 + C7H15-3 => C7H15-3O + C7H14OOH3-1O # Reaction 9198 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 + C7H15-3 => C7H15-3O + C7H14OOH3-2O # Reaction 9199 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 + C7H15-3 => C7H15-3O + C7H14OOH3-4O # Reaction 9200 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 + C7H15-3 => C7H15-3O + C7H14OOH3-5O # Reaction 9201 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 + C7H15-3 => C7H15-3O + C7H14OOH3-6O # Reaction 9202 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 + C7H15-3 => C7H15-3O + C7H14OOH3-7O # Reaction 9203 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 + C7H15-3 => C7H15-3O + C7H14OOH4-1O # Reaction 9204 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 + C7H15-3 => C7H15-3O + C7H14OOH4-2O # Reaction 9205 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 + C7H15-3 => C7H15-3O + C7H14OOH4-3O # Reaction 9206 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-2O2 + C7H15-4 => C7H15-4O + C7H14OOH1-2O # Reaction 9207 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-3O2 + C7H15-4 => C7H15-4O + C7H14OOH1-3O # Reaction 9208 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-4O2 + C7H15-4 => C7H15-4O + C7H14OOH1-4O # Reaction 9209 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH1-5O2 + C7H15-4 => C7H15-4O + C7H14OOH1-5O # Reaction 9210 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-1O2 + C7H15-4 => C7H15-4O + C7H14OOH2-1O # Reaction 9211 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-3O2 + C7H15-4 => C7H15-4O + C7H14OOH2-3O # Reaction 9212 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-4O2 + C7H15-4 => C7H15-4O + C7H14OOH2-4O # Reaction 9213 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-5O2 + C7H15-4 => C7H15-4O + C7H14OOH2-5O # Reaction 9214 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH2-6O2 + C7H15-4 => C7H15-4O + C7H14OOH2-6O # Reaction 9215 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-1O2 + C7H15-4 => C7H15-4O + C7H14OOH3-1O # Reaction 9216 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-2O2 + C7H15-4 => C7H15-4O + C7H14OOH3-2O # Reaction 9217 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-4O2 + C7H15-4 => C7H15-4O + C7H14OOH3-4O # Reaction 9218 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-5O2 + C7H15-4 => C7H15-4O + C7H14OOH3-5O # Reaction 9219 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-6O2 + C7H15-4 => C7H15-4O + C7H14OOH3-6O # Reaction 9220 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH3-7O2 + C7H15-4 => C7H15-4O + C7H14OOH3-7O # Reaction 9221 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-1O2 + C7H15-4 => C7H15-4O + C7H14OOH4-1O # Reaction 9222 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-2O2 + C7H15-4 => C7H15-4O + C7H14OOH4-2O # Reaction 9223 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OOH4-3O2 + C7H15-4 => C7H15-4O + C7H14OOH4-3O # Reaction 9224 rate-constant: {A: 9.0e+12, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CO + PC4H9 <=> C6Y2-1J # Reaction 9225 rate-constant: {A: 1.76e+04, b: 2.48, Ea: 6130.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6Y3-6J <=> C2H5COCH2 + C2H4 # Reaction 9226 rate-constant: {A: 2.34e+17, b: -1.123, Ea: 3.1176e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6Y3-1J <=> NC3H7CO + C2H4 # Reaction 9227 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.8e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + H <=> C7H131-3 + H2 # Reaction 9228 rate-constant: {A: 1.73e+05, b: 2.5, Ea: 2492.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NC7H16 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C7H14-1C7H14-2\C7H14-3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: 6.E_H_ABSTRACTION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14-2 + H <=> C7H132-4 + H2 # Reaction 9229 rate-constant: {A: 3.38e+05, b: 2.4, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + H <=> C7H132-5 + H2 # Reaction 9230 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + H <=> C7H132-6 + H2 # Reaction 9231 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + H <=> C7H132-7 + H2 # Reaction 9232 rate-constant: {A: 6.65e+05, b: 2.5, Ea: 6756.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O <=> C7H131-3 + OH # Reaction 9233 rate-constant: {A: 4.41e+05, b: 2.4, Ea: 3150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O <=> C7H132-4 + OH # Reaction 9234 rate-constant: {A: 6.6e+05, b: 2.4, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O <=> C7H132-5 + OH # Reaction 9235 rate-constant: {A: 5.51e+05, b: 2.5, Ea: 2830.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O <=> C7H132-6 + OH # Reaction 9236 rate-constant: {A: 5.51e+05, b: 2.5, Ea: 2830.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O <=> C7H132-7 + OH # Reaction 9237 rate-constant: {A: 9.8e+05, b: 2.4, Ea: 4750.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H131-3 + H2O # Reaction 9238 rate-constant: {A: 3.12e+06, b: 2.0, Ea: -298.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H132-4 + H2O # Reaction 9239 rate-constant: {A: 2.76e+04, b: 2.6, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H132-5 + H2O # Reaction 9240 rate-constant: {A: 4.67e+07, b: 1.6, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H132-6 + H2O # Reaction 9241 rate-constant: {A: 4.67e+07, b: 1.6, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H132-7 + H2O # Reaction 9242 rate-constant: {A: 5.27e+09, b: 1.0, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O2 <=> C7H131-3 + HO2 # Reaction 9243 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O2 <=> C7H132-4 + HO2 # Reaction 9244 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O2 <=> C7H132-5 + HO2 # Reaction 9245 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.964e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O2 <=> C7H132-6 + HO2 # Reaction 9246 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.964e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + O2 <=> C7H132-7 + HO2 # Reaction 9247 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5.229e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H131-3 + H2O2 # Reaction 9248 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H132-4 + H2O2 # Reaction 9249 rate-constant: {A: 4820.0, b: 2.5, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H132-5 + H2O2 # Reaction 9250 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H132-6 + H2O2 # Reaction 9251 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + HO2 <=> C7H132-7 + H2O2 # Reaction 9252 rate-constant: {A: 2.38e+04, b: 2.5, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3 <=> C7H131-3 + CH4 # Reaction 9253 rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3 <=> C7H132-4 + CH4 # Reaction 9254 rate-constant: {A: 3.69, b: 3.3, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3 <=> C7H132-5 + CH4 # Reaction 9255 rate-constant: {A: 1.51, b: 3.5, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3 <=> C7H132-6 + CH4 # Reaction 9256 rate-constant: {A: 1.51, b: 3.5, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3 <=> C7H132-7 + CH4 # Reaction 9257 rate-constant: {A: 0.452, b: 3.6, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O <=> C7H131-3 + CH3OH # Reaction 9258 rate-constant: {A: 90.0, b: 3.0, Ea: 1.199e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O <=> C7H132-4 + CH3OH # Reaction 9259 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O <=> C7H132-5 + CH3OH # Reaction 9260 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O <=> C7H132-6 + CH3OH # Reaction 9261 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O <=> C7H132-7 + CH3OH # Reaction 9262 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O2 <=> C7H131-3 + CH3O2H # Reaction 9263 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O2 <=> C7H132-4 + CH3O2H # Reaction 9264 rate-constant: {A: 4820.0, b: 2.5, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O2 <=> C7H132-5 + CH3O2H # Reaction 9265 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O2 <=> C7H132-6 + CH3O2H # Reaction 9266 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + CH3O2 <=> C7H132-7 + CH3O2H # Reaction 9267 rate-constant: {A: 2.38e+04, b: 2.5, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H133-1 + H2 # Reaction 9268 rate-constant: {A: 6.65e+05, b: 2.5, Ea: 6756.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H132-4 + H2 # Reaction 9269 rate-constant: {A: 3.38e+05, b: 2.4, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H133-5 + H2 # Reaction 9270 rate-constant: {A: 3.38e+05, b: 2.4, Ea: 207.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H133-6 + H2 # Reaction 9271 rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H133-7 + H2 # Reaction 9272 rate-constant: {A: 6.65e+05, b: 2.5, Ea: 6756.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O <=> C7H133-1 + OH # Reaction 9273 rate-constant: {A: 9.8e+05, b: 2.4, Ea: 4750.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O <=> C7H132-4 + OH # Reaction 9274 rate-constant: {A: 6.6e+05, b: 2.4, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O <=> C7H133-5 + OH # Reaction 9275 rate-constant: {A: 6.6e+05, b: 2.4, Ea: 1210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O <=> C7H133-6 + OH # Reaction 9276 rate-constant: {A: 5.51e+05, b: 2.5, Ea: 2830.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O <=> C7H133-7 + OH # Reaction 9277 rate-constant: {A: 9.8e+05, b: 2.4, Ea: 4750.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H133-1 + H2O # Reaction 9278 rate-constant: {A: 5.27e+09, b: 1.0, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H132-4 + H2O # Reaction 9279 rate-constant: {A: 2.76e+04, b: 2.6, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H133-5 + H2O # Reaction 9280 rate-constant: {A: 2.76e+04, b: 2.6, Ea: -1919.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H133-6 + H2O # Reaction 9281 rate-constant: {A: 4.67e+07, b: 1.6, Ea: -35.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H133-7 + H2O # Reaction 9282 rate-constant: {A: 5.27e+09, b: 1.0, Ea: 1586.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O2 <=> C7H133-1 + HO2 # Reaction 9283 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5.229e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O2 <=> C7H132-4 + HO2 # Reaction 9284 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O2 <=> C7H133-5 + HO2 # Reaction 9285 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 3.722e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O2 <=> C7H133-6 + HO2 # Reaction 9286 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.964e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + O2 <=> C7H133-7 + HO2 # Reaction 9287 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5.229e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H133-1 + H2O2 # Reaction 9288 rate-constant: {A: 2.38e+04, b: 2.5, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H132-4 + H2O2 # Reaction 9289 rate-constant: {A: 4820.0, b: 2.5, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H133-5 + H2O2 # Reaction 9290 rate-constant: {A: 4820.0, b: 2.5, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H133-6 + H2O2 # Reaction 9291 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + HO2 <=> C7H133-7 + H2O2 # Reaction 9292 rate-constant: {A: 2.38e+04, b: 2.5, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3 <=> C7H133-1 + CH4 # Reaction 9293 rate-constant: {A: 0.452, b: 3.6, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3 <=> C7H132-4 + CH4 # Reaction 9294 rate-constant: {A: 3.69, b: 3.3, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3 <=> C7H133-5 + CH4 # Reaction 9295 rate-constant: {A: 3.69, b: 3.3, Ea: 4002.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3 <=> C7H133-6 + CH4 # Reaction 9296 rate-constant: {A: 1.51, b: 3.5, Ea: 5481.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3 <=> C7H133-7 + CH4 # Reaction 9297 rate-constant: {A: 0.452, b: 3.6, Ea: 7154.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O <=> C7H133-1 + CH3OH # Reaction 9298 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O <=> C7H132-4 + CH3OH # Reaction 9299 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O <=> C7H133-5 + CH3OH # Reaction 9300 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O <=> C7H133-6 + CH3OH # Reaction 9301 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O <=> C7H133-7 + CH3OH # Reaction 9302 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O2 <=> C7H133-1 + CH3O2H # Reaction 9303 rate-constant: {A: 2.38e+04, b: 2.5, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O2 <=> C7H132-4 + CH3O2H # Reaction 9304 rate-constant: {A: 4820.0, b: 2.5, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O2 <=> C7H133-5 + CH3O2H # Reaction 9305 rate-constant: {A: 4820.0, b: 2.5, Ea: 1.053e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O2 <=> C7H133-6 + CH3O2H # Reaction 9306 rate-constant: {A: 9640.0, b: 2.6, Ea: 1.391e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + CH3O2 <=> C7H133-7 + CH3O2H # Reaction 9307 rate-constant: {A: 2.38e+04, b: 2.5, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + CH3 <=> C7H131-1 + CH4 # Reaction 9308 rate-constant: {A: 1.35, b: 3.5, Ea: 1.285e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING - equation: C7H14-1 + CH3 <=> C7H131-2 + CH4 # Reaction 9309 rate-constant: {A: 0.84, b: 3.5, Ea: 1.166e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING' - equation: C7H14-1 + CH3 <=> C7H131-3 + CH4 # Reaction 9310 rate-constant: {A: 169.4, b: 3.12, Ea: 5780.0} note: '\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING' - equation: C7H14-1 + CH3 <=> C7H131-4 + CH4 # Reaction 9311 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING' - equation: C7H14-1 + CH3 <=> C7H131-5 + CH4 # Reaction 9312 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING' - equation: C7H14-1 + CH3 <=> C7H131-6 + CH4 # Reaction 9313 rate-constant: {A: 8.4e+04, b: 2.133, Ea: 7574.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING' - equation: C7H14-1 + CH3 <=> C7H131-7 + CH4 # Reaction 9314 rate-constant: {A: 0.452, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING' - equation: C7H14-1 + CH3O <=> C7H131-3 + CH3OH # Reaction 9315 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C7H14-1 + CH3O <=> C7H131-4 + CH3OH # Reaction 9316 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + CH3O <=> C7H131-5 + CH3OH # Reaction 9317 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + CH3O <=> C7H131-6 + CH3OH # Reaction 9318 rate-constant: {A: 1.45e+11, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + CH3O <=> C7H131-7 + CH3OH # Reaction 9319 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: "\\Author: WARNING !\\Ref: IN ARAMCO(TSANG '91) !\\Comment: WARNING" - equation: C7H14-1 + CH3O2 <=> C7H131-3 + CH3O2H # Reaction 9320 rate-constant: {A: 0.391, b: 3.97, Ea: 1.3702e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C7H14-1 + CH3O2 <=> C7H131-4 + CH3O2H # Reaction 9321 rate-constant: {A: 63.2, b: 3.37, Ea: 1.572e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + CH3O2 <=> C7H131-5 + CH3O2H # Reaction 9322 rate-constant: {A: 63.2, b: 3.37, Ea: 1.572e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + CH3O2 <=> C7H131-6 + CH3O2H # Reaction 9323 rate-constant: {A: 63.2, b: 3.37, Ea: 1.572e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + CH3O2 <=> C7H131-7 + CH3O2H # Reaction 9324 rate-constant: {A: 20.4, b: 3.59, Ea: 1.916e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + H <=> C7H131-1 + H2 # Reaction 9325 rate-constant: {A: 7.291e+05, b: 2.473, Ea: 1.2867e+04} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + H <=> C7H131-2 + H2 # Reaction 9326 rate-constant: {A: 4.812e+06, b: 2.165, Ea: 9678.58} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + H <=> C7H131-3 + H2 # Reaction 9327 rate-constant: {A: 4.533e+05, b: 2.487, Ea: 2483.24} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + H <=> C7H131-4 + H2 # Reaction 9328 rate-constant: {A: 6.557e+05, b: 2.462, Ea: 4678.5} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + H <=> C7H131-5 + H2 # Reaction 9329 rate-constant: {A: 6.557e+05, b: 2.462, Ea: 4678.5} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + H <=> C7H131-6 + H2 # Reaction 9330 rate-constant: {A: 6.557e+05, b: 2.462, Ea: 4678.5} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + H <=> C7H131-7 + H2 # Reaction 9331 rate-constant: {A: 5.524e+04, b: 2.809, Ea: 6782.65} note: '\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION' - equation: C7H14-1 + HO2 <=> C7H131-1 + H2O2 # Reaction 9332 rate-constant: {A: 957.0, b: 3.059, Ea: 2.07986e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H131-2 + H2O2 # Reaction 9333 rate-constant: {A: 1.56e+04, b: 2.82, Ea: 2.44279e+04} note: '\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H131-3 + H2O2 # Reaction 9334 rate-constant: {A: 0.391, b: 3.97, Ea: 1.1702e+04} note: '\Author: SD !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H131-4 + H2O2 # Reaction 9335 rate-constant: {A: 94.8, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H131-5 + H2O2 # Reaction 9336 rate-constant: {A: 94.8, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H131-6 + H2O2 # Reaction 9337 rate-constant: {A: 94.8, b: 3.37, Ea: 1.372e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + HO2 <=> C7H131-7 + H2O2 # Reaction 9338 rate-constant: {A: 20.4, b: 3.59, Ea: 1.716e+04} note: '\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-1 + OH # Reaction 9339 rate-constant: {A: 1.2e+11, b: 0.7, Ea: 8959.1} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-2 + OH # Reaction 9340 rate-constant: {A: 6.03e+10, b: 0.7, Ea: 7632.0} note: '\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-3 + OH # Reaction 9341 rate-constant: {A: 6.47e-03, b: 4.54, Ea: -4669.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-4 + OH # Reaction 9342 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-5 + OH # Reaction 9343 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-6 + OH # Reaction 9344 rate-constant: {A: 2.81e+13, b: 0.0, Ea: 5200.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C7H14-1 + O <=> C7H131-7 + OH # Reaction 9345 rate-constant: {A: 5.65e+13, b: 0.0, Ea: 7850.0} note: '\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-1 + HO2 # Reaction 9346 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 6.227e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-2 + HO2 # Reaction 9347 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.877e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-3 + HO2 # Reaction 9348 rate-constant: {A: 60.6, b: 3.45, Ea: 3.46e+04} note: '\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-4 + HO2 # Reaction 9349 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-5 + HO2 # Reaction 9350 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-6 + HO2 # Reaction 9351 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + O2 <=> C7H131-7 + HO2 # Reaction 9352 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.28e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-1 + H2O # Reaction 9353 rate-constant: {A: 6.93e+06, b: 1.92, Ea: 4962.0} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-2 + H2O # Reaction 9354 rate-constant: {A: 3.0e+06, b: 1.97, Ea: 2848.0} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-3 + H2O # Reaction 9355 rate-constant: {A: 2.02e+06, b: 2.2, Ea: -437.2} note: '\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-4 + H2O # Reaction 9356 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-5 + H2O # Reaction 9357 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-6 + H2O # Reaction 9358 rate-constant: {A: 7.05e+09, b: 0.935, Ea: 504.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H131-7 + H2O # Reaction 9359 rate-constant: {A: 1.366e+07, b: 1.813, Ea: 868.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-3 + CH3 (+M) <=> C8H16-3 (+M) # Reaction 9360 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALLYLIC_RADICALREACTIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H131-3 + CH3 (+M) <=> I3C8D1 (+M) # Reaction 9361 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H132-4 + CH3 (+M) <=> I2C8D3 (+M) # Reaction 9362 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C7H132-4 + CH3 (+M) <=> I4C8D2 (+M) # Reaction 9363 type: falloff low-P-rate-constant: {A: 1.955e+60, b: -12.81, Ea: 6250.0} high-P-rate-constant: {A: 5.0e+13, b: -0.32, Ea: -262.3} Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.0} efficiencies: {AR: 0.7, CO: 1.5, H2: 2.0, CH4: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-3 + HO2 <=> C7H13-1D3OOH # Reaction 9364 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALLYLIC_RADICAL+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING - equation: C7H131-3 + HO2 <=> C7H13-1D3O + OH # Reaction 9365 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H13-1D3OOH <=> C7H13-1D3O + OH # Reaction 9366 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H131-3 + HO2 <=> C7H13-2D1OOH # Reaction 9367 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.55e+30, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 3.155e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 5.15e+44, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 1.395e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 7.2e+31, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H131-3 + HO2 <=> C7H13-2D1O + OH # Reaction 9368 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.1e+12, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 2.49e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 3.885e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 1.465e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 8200.0, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H13-2D1OOH <=> C7H13-2D1O + OH # Reaction 9369 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H13-1D3OOH + O2 <=> C7H131-3O2 + HO2 # Reaction 9370 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 4.02e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13-1D3O <=> C2H3CHO + PC4H9 # Reaction 9371 rate-constant: {A: 6.69e+09, b: 0.909, Ea: 9300.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C7H13-1D3O <=> PC4H9CHO + C2H3 # Reaction 9372 rate-constant: {A: 8.52e+25, b: -3.61, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING' - equation: C7H13-2D1O <=> CH2O + C6H111-1 # Reaction 9373 rate-constant: {A: 8.52e+25, b: -3.61, Ea: 2.78634e+04} note: '\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING' - equation: C7H14-1 + O <=> CH2CHO + C5H11-1 # Reaction 9374 rate-constant: {A: 9.24e+08, b: 1.2, Ea: -238.3} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING - equation: C7H14-1 + O <=> C6H13-1 + HCO # Reaction 9375 rate-constant: {A: 6.23e+09, b: 0.79, Ea: -147.0} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C7H14-1 + O <=> C6H12-1 + CH2O # Reaction 9376 rate-constant: {A: 1.46e+05, b: 2.365, Ea: -832.1} note: '\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING' - equation: C7H14-1 + H <=> C7H15-1 # Reaction 9377 rate-constant: {A: 1.2e+09, b: 1.3, Ea: 1049.2} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 7.E_H_ADDITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14-1 + H <=> C7H15-2 # Reaction 9378 rate-constant: {A: 6.61e+08, b: 1.4, Ea: -677.6} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + H <=> C7H15-2 # Reaction 9379 rate-constant: {A: 3.89e+08, b: 1.6, Ea: 579.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + H <=> C7H15-3 # Reaction 9380 rate-constant: {A: 3.89e+08, b: 1.6, Ea: 579.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H15-3 # Reaction 9381 rate-constant: {A: 3.89e+08, b: 1.6, Ea: 579.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + H <=> C7H15-4 # Reaction 9382 rate-constant: {A: 3.89e+08, b: 1.6, Ea: 579.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 + OH <=> C7H14OH-1J2 # Reaction 9383 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 1.65e+39, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 5.58e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 2.55e+63, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 2.57e+26, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 2.9e+72, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 2.33e+23, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 2.3e+26, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 4.47e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 1.24e+25, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 6.87e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 5.58e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 1.48e+21, b: -2.39, Ea: 5543.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 7A.E_WADDINGTON!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING - equation: C7H14-1 + OH <=> C7H14OH-2J1 # Reaction 9384 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.000987 atm, A: 5.5e+38, b: -9.21, Ea: 3565.0} - {P: 0.000987 atm, A: 1.86e-40, b: 15.6, Ea: -1.04e+04} - {P: 0.00987 atm, A: 8.5e+62, b: -16.67, Ea: 1.26e+04} - {P: 0.00987 atm, A: 8.55e+25, b: -4.9, Ea: 877.9} - {P: 0.0987 atm, A: 9.65e+71, b: -19.02, Ea: 1.894e+04} - {P: 0.0987 atm, A: 7.75e+22, b: -3.72, Ea: 566.5} - {P: 0.987 atm, A: 7.65e+25, b: -4.36, Ea: 3215.0} - {P: 0.987 atm, A: 1.49e+26, b: -5.01, Ea: 881.1} - {P: 9.87 atm, A: 4.12e+24, b: -4.41, Ea: 722.0} - {P: 9.87 atm, A: 2.29e+20, b: -2.5, Ea: 2160.0} - {P: 98.7 atm, A: 1.86e+18, b: -2.03, Ea: -0.4} - {P: 98.7 atm, A: 4.92e+20, b: -2.39, Ea: 5543.0} note: '\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H14OH-2J3 # Reaction 9385 rate-constant: {A: 4.75e+12, b: 0.0, Ea: -782.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-2 + OH <=> C7H14OH-3J2 # Reaction 9386 rate-constant: {A: 4.75e+12, b: 0.0, Ea: -782.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H14OH-3J4 # Reaction 9387 rate-constant: {A: 4.75e+12, b: 0.0, Ea: -782.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 + OH <=> C7H14OH-4J3 # Reaction 9388 rate-constant: {A: 4.75e+12, b: 0.0, Ea: -782.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14OH-1J2 + O2 <=> C7H14OH-1O2-2 # Reaction 9389 rate-constant: {A: 3.487e+14, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL - equation: C7H14OH-2J1 + O2 <=> C7H14OH-2O2-1 # Reaction 9390 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C7H14OH-2J3 + O2 <=> C7H14OH-2O2-3 # Reaction 9391 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-3J2 + O2 <=> C7H14OH-3O2-2 # Reaction 9392 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-4J3 + O2 <=> C7H14OH-3O2-4 # Reaction 9393 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-3J4 + O2 <=> C7H14OH-4O2-3 # Reaction 9394 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-1O2-2 <=> C7H13OH1-1 + HO2 # Reaction 9395 rate-constant: {A: 2.07e+13, b: 0.0, Ea: 3.2999e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: HO2ELIMINATIONFROMRO2 ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C7H14OH-1O2-2 <=> C7H13OH1-2 + HO2 # Reaction 9396 rate-constant: {A: 3.15e+07, b: 1.58, Ea: 2.8744e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-2O2-1 <=> C7H13OH2-1 + HO2 # Reaction 9397 rate-constant: {A: 3.65e+13, b: -0.15, Ea: 3.479e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1-1 + OH => NC3H7 + C2H3 + C2H2OH + H2O # Reaction 9398 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H13OH1-2 + OH => C2H5 + C2H3 + PC3H4OH-2 + H2O # Reaction 9399 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H13OH2-1 + OH => NC3H7 + C4H5-I + OH + H2O # Reaction 9400 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H14OH-2O2-3 => CH3CHO + PC4H9CHO + OH # Reaction 9401 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-3O2-2 => CH3CHO + PC4H9CHO + OH # Reaction 9402 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-3O2-4 => C2H5CHO + NC3H7CHO + OH # Reaction 9403 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-4O2-3 => C2H5CHO + NC3H7CHO + OH # Reaction 9404 rate-constant: {A: 2.5e+10, b: 0.0, Ea: 1.886e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H14OH-1O2-2 <=> C7H14OOH2-1O # Reaction 9405 rate-constant: {A: 2.61e+10, b: 0.29, Ea: 2.0378e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: WADDINGTONMECHANISM(RO2ISOMERIZATIONSANDBETA-SCISSION) ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C7H14OOH2-1O => NC5H11CHO + CH2O + OH # Reaction 9406 rate-constant: {A: 1.99e+19, b: -1.5, Ea: 1.082e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-2O2-1 <=> C7H14OOH1-2O # Reaction 9407 rate-constant: {A: 1.18e+10, b: 0.39, Ea: 2.0322e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OOH1-2O => NC5H11CHO + CH2O + OH # Reaction 9408 rate-constant: {A: 8.69e+21, b: -2.37, Ea: 1.2629e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-1O2-2 <=> C7H13OH1Q2-1 # Reaction 9409 rate-constant: {A: 1760.0, b: 2.69, Ea: 2.1498e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C7H14OH-1O2-2 <=> C7H13OH1Q2-3 # Reaction 9410 rate-constant: {A: 0.277, b: 3.77, Ea: 2.3992e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-1O2-2 <=> C7H13OH1Q2-4 # Reaction 9411 rate-constant: {A: 7.15e+05, b: 1.67, Ea: 1.6221e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-1O2-2 <=> C7H13OH1Q2-5 # Reaction 9412 rate-constant: {A: 868.0, b: 2.31, Ea: 1.36e+04} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-1O2-2 <=> C7H13OH1Q2-6 # Reaction 9413 rate-constant: {A: 2.6e+06, b: 1.0, Ea: 1.82e+04} note: '\Author: WARNING !\Ref: \COMMENT !\Comment: WARNING' - equation: C7H14OH-2O2-1 <=> C7H13OH2Q1-2 # Reaction 9414 rate-constant: {A: 1.92e+05, b: 2.03, Ea: 2.019e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-2O2-1 <=> C7H13OH2Q1-3 # Reaction 9415 rate-constant: {A: 5.76e+06, b: 1.54, Ea: 1.7944e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H14OH-2O2-1 <=> C7H13OH2Q1-4 # Reaction 9416 rate-constant: {A: 8.36e+06, b: 1.26, Ea: 1.6333e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1Q2-1 <=> C7H13OH1-1 + HO2 # Reaction 9417 rate-constant: {A: 5.22e+14, b: -0.24, Ea: 1.6658e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C7H13OH1Q2-3 <=> C7H13OH1-2 + HO2 # Reaction 9418 rate-constant: {A: 1.97e+10, b: 0.74, Ea: 1.428e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH2Q1-2 <=> C7H13OH2-1 + HO2 # Reaction 9419 rate-constant: {A: 5.46e+10, b: 0.92, Ea: 1.4881e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1Q2-4 => HOCH2CHO + C5H10-1 + OH # Reaction 9420 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.595838e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-3 => CH2O + C6H11OH1-1 + OH # Reaction 9421 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.568755e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-5 <=> QC3H5OHP + C4H8-1 # Reaction 9422 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.865696e+04} note: '\Author: SD !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-1 <=> C7H13OH1O1-2 + OH # Reaction 9423 rate-constant: {A: 3.9e+12, b: 0.02, Ea: 9532.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>CYCETH+OH ___________________________________________________________________________________________________________ \Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING - equation: C7H13OH1Q2-3 <=> C7H13OH1O2-3 + OH # Reaction 9424 rate-constant: {A: 2.76e+09, b: 1.01, Ea: 8031.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1Q2-4 <=> C7H13OH1O2-4 + OH # Reaction 9425 rate-constant: {A: 2.44e+11, b: -0.08, Ea: 1.2763e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1Q2-5 <=> C7H13OH1O2-5 + OH # Reaction 9426 rate-constant: {A: 7.59e+13, b: -1.08, Ea: 9093.0} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1Q2-6 <=> C7H13OH1O2-6 + OH # Reaction 9427 rate-constant: {A: 7.59e+13, b: -1.08, Ea: 9093.0} note: '\Author: WARNING !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH2Q1-2 <=> C7H13OH2O1-2 + OH # Reaction 9428 rate-constant: {A: 8.62e+10, b: 0.56, Ea: 9184.0} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH2Q1-3 <=> C7H13OH2O1-3 + OH # Reaction 9429 rate-constant: {A: 6.83e+13, b: -0.59, Ea: 1.841e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH2Q1-4 <=> C7H13OH2O1-4 + OH # Reaction 9430 rate-constant: {A: 1.9e+10, b: 0.05, Ea: 1.0767e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH1O1-2 + OH => H2O + C2H4 + CO2 + PC4H9 # Reaction 9431 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: CYCETHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C7H13OH1O2-3 + OH => H2O + C2H3OH + CO + PC4H9 # Reaction 9432 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-4 + OH => H2O + NC3H7CO + C3H5OH # Reaction 9433 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-5 + OH => H2O + C2H5COCH2 + C3H5OH # Reaction 9434 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-6 + OH => H2O + C2H5COCH2 + C3H5OH # Reaction 9435 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH2O1-2 + OH => H2O + PC4H9 + CH2COHCHO # Reaction 9436 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH2O1-3 + OH => H2O + PC4H9CO + C2H3OH # Reaction 9437 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH2O1-4 + OH => H2O + NC3H7COCH2 + C2H3OH # Reaction 9438 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O1-2 + HO2 => H2O2 + C2H4 + CO2 + PC4H9 # Reaction 9439 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-3 + HO2 => H2O2 + C2H3OH + CO + PC4H9 # Reaction 9440 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-4 + HO2 => H2O2 + NC3H7CO + C3H5OH # Reaction 9441 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-5 + HO2 => H2O2 + C2H5COCH2 + C3H5OH # Reaction 9442 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1O2-6 + HO2 => H2O2 + C2H5COCH2 + C3H5OH # Reaction 9443 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH2O1-2 + HO2 => H2O2 + PC4H9 + CH2COHCHO # Reaction 9444 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH2O1-3 + HO2 => H2O2 + PC4H9CO + C2H3OH # Reaction 9445 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH2O1-4 + HO2 => H2O2 + NC3H7COCH2 + C2H3OH # Reaction 9446 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: SD !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13OH1Q2-1 + O2 <=> C7KET12 + HO2 # Reaction 9447 rate-constant: {A: 1.683e+10, b: 0.761, Ea: -1635.86} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: A-HYDROXYPEROXYRADICAL+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING - equation: C7H13OH2Q1-2 + O2 <=> C7KET21 + HO2 # Reaction 9448 rate-constant: {A: 3.366e+10, b: 0.761, Ea: -1635.86} note: '\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING' - equation: C7H13OH1Q2-3 + O2 <=> C7H13OH1Q2-3O2 # Reaction 9449 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: OHQOOH+O2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13OH1Q2-4 + O2 <=> C7H13OH1Q2-4O2 # Reaction 9450 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-5 + O2 <=> C7H13OH1Q2-5O2 # Reaction 9451 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-6 + O2 <=> C7H13OH1Q2-6O2 # Reaction 9452 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-3 + O2 <=> C7H13OH2Q1-3O2 # Reaction 9453 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-4 + O2 <=> C7H13OH2Q1-4O2 # Reaction 9454 rate-constant: {A: 8.715e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-3O2 <=> C7H123OH1Q2 + HO2 # Reaction 9455 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOHDECOMPOSITIONS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13OH1Q2-4O2 <=> C7H123OH1Q2 + HO2 # Reaction 9456 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-4O2 <=> C7H124OH1Q2 + HO2 # Reaction 9457 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-5O2 <=> C7H124OH1Q2 + HO2 # Reaction 9458 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-5O2 <=> C7H125OH1Q2 + HO2 # Reaction 9459 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-6O2 <=> C7H125OH1Q2 + HO2 # Reaction 9460 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-3O2 <=> C7H122OH2Q1 + HO2 # Reaction 9461 rate-constant: {A: 6.12e+14, b: -0.47, Ea: 3.4516e+04} note: '\Author: SD !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING' - equation: C7H13OH2Q1-3O2 <=> C7H123OH2Q1 + HO2 # Reaction 9462 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-4O2 <=> C7H123OH2Q1 + HO2 # Reaction 9463 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-4O2 <=> C7H124OH2Q1 + HO2 # Reaction 9464 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H123OH1Q2 + OH => C5H91-1 + HOCH2CO + OH + H2O # Reaction 9465 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H124OH1Q2 + OH => C5H91-3 + HOCH2CO + OH + H2O # Reaction 9466 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H125OH1Q2 + OH => C5H92-5 + HOCH2CO + OH + H2O # Reaction 9467 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H122OH2Q1 + OH => C5H92-5 + HOCH2CO + OH + H2O # Reaction 9468 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H123OH2Q1 + OH => C5H92-5 + HOCH2CO + OH + H2O # Reaction 9469 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H124OH2Q1 + OH => C5H92-5 + HOCH2CO + OH + H2O # Reaction 9470 rate-constant: {A: 1.01e+06, b: 2.2, Ea: -437.2} note: '\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED' - equation: C7H13OH1Q2-3O2 <=> C7H13OH1KET2-3 + OH # Reaction 9471 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-4O2 <=> C7H13OH1KET2-4 + OH # Reaction 9472 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1Q2-5O2 <=> C7H13OH1KET2-5 + OH # Reaction 9473 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-3O2 <=> C7H13OH2KET1-3 + OH # Reaction 9474 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2Q1-4O2 <=> C7H13OH2KET1-4 + OH # Reaction 9475 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1KET2-3 => PC4H9CHO + OH + CO + CH2OH # Reaction 9476 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1KET2-4 => NC3H7CHO + OH + CH2CO + CH2OH # Reaction 9477 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH1KET2-5 => C2H5CHO + OH + C2H4 + CO + CH2OH # Reaction 9478 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2KET1-3 => HOCHCHO + PC4H9CHO + OH # Reaction 9479 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13OH2KET1-4 => HCO + C2H3OH + NC3H7CHO + OH # Reaction 9480 rate-constant: {A: 5.25e+15, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H6 + NC3H7 <=> C7H131-3 # Reaction 9481 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 8.ER_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H5-A + C4H8-1 <=> C7H131-5 # Reaction 9482 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-4 + C3H6 <=> C7H131-6 # Reaction 9483 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-5 + C2H4 <=> C7H131-7 # Reaction 9484 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H81-3 + C2H5 <=> C7H132-4 # Reaction 9485 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H71-3 + C3H6 <=> C7H132-6 # Reaction 9486 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H92-5 + C2H4 <=> C7H132-7 # Reaction 9487 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H91-3 + C2H4 <=> C7H133-7 # Reaction 9488 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H13-2D4O + OH <=> C7H132-4 + HO2 # Reaction 9489 rate-constant: {A: 7.03e+15, b: -1.2, Ea: 1.589e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 8A.ER+HO2=ERO+OH!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C7H13-3D5O + OH <=> C7H133-5 + HO2 # Reaction 9490 rate-constant: {A: 7.03e+15, b: -1.2, Ea: 1.589e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13-2D4O + CH3O <=> C7H132-4 + CH3O2 # Reaction 9491 rate-constant: {A: 6.86e+17, b: -1.8, Ea: 2.065e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13-3D5O + CH3O <=> C7H133-5 + CH3O2 # Reaction 9492 rate-constant: {A: 6.86e+17, b: -1.8, Ea: 2.065e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13-2D4O + C2H5O <=> C7H132-4 + C2H5O2 # Reaction 9493 rate-constant: {A: 4.49e+14, b: -0.9, Ea: 1.849e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13-3D5O + C2H5O <=> C7H133-5 + C2H5O2 # Reaction 9494 rate-constant: {A: 4.49e+14, b: -0.9, Ea: 1.849e+04} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H13-2D4O <=> SC3H5CHO + NC3H7 # Reaction 9495 rate-constant: {A: 3.13e+19, b: -1.9, Ea: 1.067e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 8B.ERO_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H13-3D5O <=> C4H7CHO-2 + C2H5 # Reaction 9496 rate-constant: {A: 3.13e+19, b: -1.9, Ea: 1.067e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-1 <=> PC4H9 + C3H5-A # Reaction 9497 rate-constant: {A: 3.17e+21, b: -1.62, Ea: 7.533e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: 9.E_UNIMOLECULAR_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H14-2 <=> C4H71-3 + NC3H7 # Reaction 9498 rate-constant: {A: 3.735e+21, b: -1.74, Ea: 7.571e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 <=> C5H91-3 + C2H5 # Reaction 9499 rate-constant: {A: 5.947e+21, b: -1.85, Ea: 7.579e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H14-3 <=> C6H111-3 + CH3 # Reaction 9500 rate-constant: {A: 5.947e+21, b: -1.85, Ea: 7.679e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5D2Y1-1R => C2H5 + CO + C2H2 # Reaction 9501 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: X3.PRD_UNIMOLECULAR_DECOMPOSITION!REF ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6D2Y1 + O2 <=> C6D2Y1-1R + HO2 # Reaction 9502 rate-constant: {A: 1.2e+05, b: 2.5, Ea: 3.756e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + OH <=> C6D2Y1-1R + H2O # Reaction 9503 rate-constant: {A: 2.0e+06, b: 1.8, Ea: -1300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + H <=> C6D2Y1-1R + H2 # Reaction 9504 rate-constant: {A: 4.14e+09, b: 1.12, Ea: 2320.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + O <=> C6D2Y1-1R + OH # Reaction 9505 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + HO2 <=> C6D2Y1-1R + H2O2 # Reaction 9506 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + CH3 <=> C6D2Y1-1R + CH4 # Reaction 9507 rate-constant: {A: 2.89e-03, b: 4.62, Ea: 3210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + CH3O <=> C6D2Y1-1R + CH3OH # Reaction 9508 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 3300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1 + CH3O2 <=> C6D2Y1-1R + CH3O2H # Reaction 9509 rate-constant: {A: 4.09e+04, b: 2.5, Ea: 1.02e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6D2Y1-1R => NC3H7 + CO + C2H2 # Reaction 9510 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 9600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + CH2CHO <=> C4Y1-3OR # Reaction 9511 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-1 + O2 <=> HCO + NC5H11CHO # Reaction 9512 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.03e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 3.05e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 1.49e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 1.32e+21, b: -2.49, Ea: 8439.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: VINYLREACTIONPATHWAYSR+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C7H131-1 + O2 => H + CO + NC5H11CHO # Reaction 9513 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.06e+18, b: -1.9, Ea: 2187.0} - {P: 0.1 atm, A: 7.11e+18, b: -1.9, Ea: 2186.0} - {P: 1.0 atm, A: 3.5e+19, b: -2.1, Ea: 2712.0} - {P: 10.0 atm, A: 3.47e+22, b: -2.9, Ea: 5752.0} - {P: 100.0 atm, A: 3.08e+21, b: -2.49, Ea: 8439.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-1 + O2 <=> C7H131-1O2 # Reaction 9514 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.55e+24, b: -5.45, Ea: 9662.0} - {P: 0.01 atm, A: 1.78e-09, b: 4.15, Ea: -4707.0} - {P: 0.1 atm, A: 3.48e+56, b: -15.01, Ea: 1.916e+04} - {P: 0.1 atm, A: 2.36e+22, b: -4.52, Ea: 2839.0} - {P: 0.316 atm, A: 1.25e+64, b: -16.97, Ea: 2.129e+04} - {P: 0.316 atm, A: 2.0e+26, b: -5.43, Ea: 2725.0} - {P: 1.0 atm, A: 3.34e+61, b: -15.79, Ea: 2.015e+04} - {P: 1.0 atm, A: 6.13e+28, b: -5.89, Ea: 3154.0} - {P: 3.16 atm, A: 7.34e+53, b: -13.11, Ea: 1.73e+04} - {P: 3.16 atm, A: 2.14e+29, b: -5.8, Ea: 3520.0} - {P: 10.0 atm, A: 4.16e+48, b: -11.21, Ea: 1.6e+04} - {P: 10.0 atm, A: 3.48e+28, b: -5.37, Ea: 3636.0} - {P: 31.6 atm, A: 2.33e+43, b: -9.38, Ea: 1.481e+04} - {P: 31.6 atm, A: 3.32e+27, b: -4.95, Ea: 3610.0} - {P: 100.0 atm, A: 3.41e+39, b: -8.04, Ea: 1.436e+04} - {P: 100.0 atm, A: 1.03e+27, b: -4.72, Ea: 3680.0} note: '\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING' - equation: C7H131-1O2 <=> NC5H11CHO + HCO # Reaction 9515 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-1O2 => NC5H11CHO + H + CO # Reaction 9516 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.88e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 5.29e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 2.11e+67, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 4.85e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 4.26e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 3.37e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 2.02e+34, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 2.46e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 1.7e+172, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 5.49e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 2.4e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 5.09e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 4.32e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 2.49e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 1.33e+30, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 1090.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-2 + O2 <=> CH2O + NC5H11CO # Reaction 9517 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.13e+20, b: -2.57, Ea: 2366.0} - {P: 0.1 atm, A: 5.55e+20, b: -2.61, Ea: 2458.0} - {P: 0.316 atm, A: 2.55e+21, b: -2.79, Ea: 2974.0} - {P: 1.0 atm, A: 9.03e+22, b: -3.21, Ea: 4296.0} - {P: 3.16 atm, A: 7.37e+24, b: -3.73, Ea: 6259.0} - {P: 10.0 atm, A: 1.36e+25, b: -3.76, Ea: 7614.0} - {P: 31.6 atm, A: 9.7e+24, b: -3.66, Ea: 9232.0} - {P: 100.0 atm, A: 9.27e+21, b: -2.74, Ea: 9364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-2 + O2 <=> C7H131-2O2 # Reaction 9518 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.83e+31, b: -7.74, Ea: 5061.0} - {P: 0.1 atm, A: 7.42e+39, b: -9.66, Ea: 6052.0} - {P: 0.316 atm, A: 1.97e+42, b: -10.05, Ea: 7463.0} - {P: 1.0 atm, A: 5.52e+42, b: -9.87, Ea: 8633.0} - {P: 3.16 atm, A: 3.27e+41, b: -9.24, Ea: 9297.0} - {P: 10.0 atm, A: 1.07e+39, b: -8.28, Ea: 9362.0} - {P: 31.6 atm, A: 8.38e+34, b: -6.89, Ea: 8499.0} - {P: 100.0 atm, A: 4.64e+30, b: -5.51, Ea: 7330.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-2O2 <=> CH2O + NC5H11CO # Reaction 9519 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.66e+174, b: -55.52, Ea: 6.032e+04} - {P: 0.01 atm, A: 2.27e+35, b: -7.97, Ea: 3.128e+04} - {P: 0.1 atm, A: 9.03e+66, b: -17.25, Ea: 4.812e+04} - {P: 0.1 atm, A: 2.08e+26, b: -4.96, Ea: 2.878e+04} - {P: 0.316 atm, A: 1.82e+43, b: -9.87, Ea: 3.796e+04} - {P: 0.316 atm, A: 1.45e+20, b: -3.08, Ea: 2.663e+04} - {P: 1.0 atm, A: 8.64e+33, b: -6.88, Ea: 3.437e+04} - {P: 1.0 atm, A: 1.06e+130, b: -39.38, Ea: 5.47e+04} - {P: 3.16 atm, A: 7.29e+171, b: -43.53, Ea: 1.919e+05} - {P: 3.16 atm, A: 2.35e+34, b: -6.87, Ea: 3.57e+04} - {P: 10.0 atm, A: 1.03e+32, b: -6.06, Ea: 3.55e+04} - {P: 10.0 atm, A: 2.18e+175, b: -53.78, Ea: 6.85e+04} - {P: 31.6 atm, A: 1.85e+34, b: -6.57, Ea: 3.851e+04} - {P: 31.6 atm, A: 1.07e+185, b: -54.22, Ea: 8.899e+04} - {P: 100.0 atm, A: 5.7e+29, b: -5.19, Ea: 3.68e+04} - {P: 100.0 atm, A: 468.0, b: 1.81, Ea: 1.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-3 + O2 <=> C7H121-3 + HO2 # Reaction 9520 rate-constant: {A: 3.276e-07, b: 5.425, Ea: 7582.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SD !\Ref: DONTGEN, MALTE, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A(2019). !\Comment: WARNING - equation: C7H131-4 + O2 <=> C7H121-3 + HO2 # Reaction 9521 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING' - equation: C7H131-3 + O2 <=> C7H131-3O2 # Reaction 9522 rate-constant: {A: 914.0, b: 2.179, Ea: -2200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSR+O2<=>RO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C7H131-4 + O2 <=> C7H131-4O2 # Reaction 9523 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C7H131-5 + O2 <=> C7H131-5O2 # Reaction 9524 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C7H131-6 + O2 <=> C7H131-6O2 # Reaction 9525 rate-constant: {A: 3.486e+14, b: -0.816, Ea: -536.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C7H131-7 + O2 <=> C7H131-7O2 # Reaction 9526 rate-constant: {A: 6.863e+16, b: -1.627, Ea: 199.0} note: '\Author: SD !\Ref: A. MIYOSHI, INT. J. CHEM. KIN., 44, 2012, 59-74 !\Comment: ASSUMED TO BE THE SAME AS REGULAR ALKYL RADICAL' - equation: C7H131-3O2 <=> C7H121OOH3-1 # Reaction 9527 rate-constant: {A: 8.4e+05, b: 1.74, Ea: 2.813e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSRO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING - equation: C7H131-3O2 <=> C7H121OOH3-4 # Reaction 9528 rate-constant: {A: 3.88e-05, b: 4.565, Ea: 2.24e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H131-3O2 <=> C7H121OOH3-5 # Reaction 9529 rate-constant: {A: 580.0, b: 2.245, Ea: 1.55e+04} note: '\Author: SD !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H131-3O2 <=> C7H121OOH3-6 # Reaction 9530 rate-constant: {A: 99.0, b: 2.255, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H131-3O2 <=> C7H121-3 + HO2 # Reaction 9531 rate-constant: {A: 2.74e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121OOH4-1 # Reaction 9532 rate-constant: {A: 1.18e-14, b: 7.18, Ea: 4.415e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121OOH4-2 # Reaction 9533 rate-constant: {A: 5.27e+05, b: 1.98, Ea: 2.476e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121OOH4-3 # Reaction 9534 rate-constant: {A: 9.25e-12, b: 6.63, Ea: 1.463e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121OOH4-5 # Reaction 9535 rate-constant: {A: 7.97e-05, b: 4.553, Ea: 2.21e+04} note: '\Author: SD !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121OOH4-6 # Reaction 9536 rate-constant: {A: 432.7, b: 2.394, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121OOH4-7 # Reaction 9537 rate-constant: {A: 1.233e+06, b: 1.5, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121-3 + HO2 # Reaction 9538 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-4O2 <=> C7H121-4 + HO2 # Reaction 9539 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121OOH5-2 # Reaction 9540 rate-constant: {A: 9.96e+05, b: 1.75, Ea: 2.383e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121OOH5-3 # Reaction 9541 rate-constant: {A: 2.6e-05, b: 4.83, Ea: 9710.0} note: '\Author: SD !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121OOH5-4 # Reaction 9542 rate-constant: {A: 3.43e-14, b: 7.62, Ea: 1.813e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121OOH5-6 # Reaction 9543 rate-constant: {A: 3.43e-14, b: 7.62, Ea: 1.813e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121OOH5-7 # Reaction 9544 rate-constant: {A: 1.438e+07, b: 1.4, Ea: 2.08e+04} note: '\Author: SD !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121-4 + HO2 # Reaction 9545 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-5O2 <=> C7H121-5 + HO2 # Reaction 9546 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-6O2 <=> C7H121OOH6-3 # Reaction 9547 rate-constant: {A: 1.52e+04, b: 2.005, Ea: 1.2132e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-6O2 <=> C7H121OOH6-4 # Reaction 9548 rate-constant: {A: 7.034e+10, b: 0.2, Ea: 1.85e+04} note: '\Author: WARNING !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-6O2 <=> C7H121OOH6-5 # Reaction 9549 rate-constant: {A: 1.716e+09, b: 0.9, Ea: 2.95e+04} note: '\Author: SD !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-6O2 <=> C7H121OOH6-7 # Reaction 9550 rate-constant: {A: 1.459e+09, b: 1.1, Ea: 3.35e+04} note: '\Author: SD !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-6O2 <=> C7H121-5 + HO2 # Reaction 9551 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-6O2 <=> C7H121-6 + HO2 # Reaction 9552 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H131-7O2 <=> C7H121OOH7-4 # Reaction 9553 rate-constant: {A: 3.718e+06, b: 1.2, Ea: 1.66e+04} note: '\Author: SD !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-7O2 <=> C7H121OOH7-5 # Reaction 9554 rate-constant: {A: 1.36e+07, b: 1.3, Ea: 1.82e+04} note: '\Author: SD !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-7O2 <=> C7H121OOH7-6 # Reaction 9555 rate-constant: {A: 4.01e+08, b: 1.1, Ea: 3.01e+04} note: '\Author: SD !\Ref: LLNL ALKANE RATE RULES !\Comment: WARNING' - equation: C7H131-7O2 <=> C7H121-6 + HO2 # Reaction 9556 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-4 <=> C7H121O3-4 + OH # Reaction 9557 rate-constant: {A: 1.44e+16, b: -1.178, Ea: 1.05e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH<=>CYCETH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C7H121OOH3-5 <=> C7H121O3-5 + OH # Reaction 9558 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.578032e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-6 <=> C7H121O3-6 + OH # Reaction 9559 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 8742.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-2 <=> C7H121O2-4 + OH # Reaction 9560 rate-constant: {A: 3.8e+09, b: 0.443, Ea: 4.97e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH4-3 <=> C7H121O3-4 + OH # Reaction 9561 rate-constant: {A: 3.77e+10, b: 0.554, Ea: 1.45e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH4-5 <=> C7H121O4-5 + OH # Reaction 9562 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270263e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-6 <=> C7H121O4-6 + OH # Reaction 9563 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.761268e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-7 <=> C7H121O4-7 + OH # Reaction 9564 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.157468e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-3 <=> C7H121O3-5 + OH # Reaction 9565 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.938704e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-4 <=> C7H121O4-5 + OH # Reaction 9566 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270263e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-6 <=> C7H121O5-6 + OH # Reaction 9567 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.270263e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-7 <=> C7H121O5-7 + OH # Reaction 9568 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.733544e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-3 <=> C7H121O3-6 + OH # Reaction 9569 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.815208e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-4 <=> C7H121O4-6 + OH # Reaction 9570 rate-constant: {A: 6.34e+11, b: 0.0, Ea: 1.761268e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-5 <=> C7H121O5-6 + OH # Reaction 9571 rate-constant: {A: 1.78e+12, b: 0.0, Ea: 1.270263e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-7 <=> C7H121O6-7 + OH # Reaction 9572 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.237243e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-4 <=> C7H121O4-7 + OH # Reaction 9573 rate-constant: {A: 2.77e+10, b: 0.0, Ea: 1.050194e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-5 <=> C7H121O5-7 + OH # Reaction 9574 rate-constant: {A: 9.51e+11, b: 0.0, Ea: 1.662028e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-6 <=> C7H121O6-7 + OH # Reaction 9575 rate-constant: {A: 3.55e+12, b: 0.0, Ea: 1.071352e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121O2-4 + OH => H2O + C3H4-A + NC3H7CO # Reaction 9576 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O3-4 + OH => H2O + C2H3 + C2H5 + C2H3CO # Reaction 9577 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O3-5 + OH => H2O + C4H8-1 + C2H3CO # Reaction 9578 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O3-6 + OH => H2O + C3H6 + C2H3 + CH2CO # Reaction 9579 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O4-5 + OH => H2O + C3H5-A + C2H5CHCO # Reaction 9580 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O4-6 + OH => H2O + C3H6 + C3H5-A + CO # Reaction 9581 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O4-7 + OH => H2O + C2H4 + C3H5-A + CH2CO # Reaction 9582 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O5-6 + OH => H2O + C4H71-4 + CH3CHCO # Reaction 9583 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O5-7 + OH => H2O + C2H4 + C3H5-A + CH2CO # Reaction 9584 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O6-7 + OH => H2O + C5H91-5 + CH2CO # Reaction 9585 rate-constant: {A: 2260.0, b: 2.73, Ea: -4688.6} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O2-4 + HO2 => H2O2 + C3H4-A + NC3H7CO # Reaction 9586 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: |- C7H122O1-4+OH=>H2O+C2H3+HCCO+NC3H7 +2.26000000E+003 +2.73000000E+000 -4.68860000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING \Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING - equation: C7H121O3-4 + HO2 => H2O2 + C2H3 + C2H5 + C2H3CO # Reaction 9587 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O3-5 + HO2 => H2O2 + C4H8-1 + C2H3CO # Reaction 9588 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O3-6 + HO2 => H2O2 + C3H6 + C2H3 + CH2CO # Reaction 9589 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O4-5 + HO2 => H2O2 + C3H5-A + C2H5CHCO # Reaction 9590 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O4-6 + HO2 => H2O2 + C3H6 + C3H5-A + CO # Reaction 9591 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O4-7 + HO2 => H2O2 + C2H4 + C3H5-A + CH2CO # Reaction 9592 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O5-6 + HO2 => H2O2 + C4H71-4 + CH3CHCO # Reaction 9593 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O5-7 + HO2 => H2O2 + C2H4 + C3H5-A + CH2CO # Reaction 9594 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121O6-7 + HO2 => H2O2 + C5H91-5 + CH2CO # Reaction 9595 rate-constant: {A: 17.2, b: 3.46, Ea: 9733.3} note: '\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING' - equation: C7H121OOH3-4 <=> C7H121-3 + HO2 # Reaction 9596 rate-constant: {A: 2.09e+11, b: 0.258, Ea: 1.07e+04} note: |- C7H122O1-4+HO2=>H2O2+C2H3+HCCO+NC3H7 +1.72000000E+001 +3.46000000E+000 +9.73330000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING - equation: C7H121OOH4-3 <=> C7H121-3 + HO2 # Reaction 9597 rate-constant: {A: 1.92e+12, b: 0.079, Ea: 2.07e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH4-5 <=> C7H121-4 + HO2 # Reaction 9598 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C7H121OOH5-4 <=> C7H121-4 + HO2 # Reaction 9599 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C7H121OOH5-6 <=> C7H121-5 + HO2 # Reaction 9600 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C7H121OOH6-5 <=> C7H121-5 + HO2 # Reaction 9601 rate-constant: {A: 3.5e+11, b: 0.37, Ea: 1.49e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C7H121OOH6-7 <=> C7H121-6 + HO2 # Reaction 9602 rate-constant: {A: 1.78e+12, b: 0.24, Ea: 1.57e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C7H121OOH7-6 <=> C7H121-6 + HO2 # Reaction 9603 rate-constant: {A: 5.63e+09, b: 0.97, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: S.M. VILLANO, L.K. HUYNH, H.-H. CARSTENSEN, A.M. DEAN, J. PHYS. CHEM. A 116(21)(2012) 5068-5089. !\Comment: WARNING' - equation: C7H121OOH4-3 + HO2 <=> C7H121-3,4OOH # Reaction 9604 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C7H14-1C7H14-2\C7H14-3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C7H121-3C7H121-4\C7H121-5\C7H121-6 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING - equation: C7H121OOH4-3 + HO2 <=> C7H121O-3-4OOH + OH # Reaction 9605 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH4-3 + HO2 <=> C7H121KET34 + H2O # Reaction 9606 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121-3,4OOH <=> C7H121O-3-4OOH + OH # Reaction 9607 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121-3,4OOH <=> C7H121KET34 + H2O # Reaction 9608 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH5-3 + HO2 <=> C7H121-3,5OOH # Reaction 9609 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH5-3 + HO2 <=> C7H121O-3-5OOH + OH # Reaction 9610 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH5-3 + HO2 <=> C7H121KET35 + H2O # Reaction 9611 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121-3,5OOH <=> C7H121O-3-5OOH + OH # Reaction 9612 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121-3,5OOH <=> C7H121KET35 + H2O # Reaction 9613 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH6-3 + HO2 <=> C7H121-3,6OOH # Reaction 9614 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.91e+31, b: -7.23, Ea: 1336.2} - {P: 0.1 atm, A: 6.31e+42, b: -10.3, Ea: 5568.9} - {P: 1.0 atm, A: 1.03e+45, b: -10.6, Ea: 7851.5} - {P: 10.0 atm, A: 2.79e+37, b: -7.92, Ea: 6497.9} - {P: 100.0 atm, A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH6-3 + HO2 <=> C7H121O-3-6OOH + OH # Reaction 9615 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH6-3 + HO2 <=> C7H121KET36 + H2O # Reaction 9616 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.09, b: 3.01, Ea: -3421.1} - {P: 0.1 atm, A: 63.5, b: 2.5, Ea: -2341.4} - {P: 1.0 atm, A: 6.05e+05, b: 1.39, Ea: 595.1} - {P: 10.0 atm, A: 3.1e+05, b: 1.59, Ea: 2677.6} - {P: 100.0 atm, A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121-3,6OOH <=> C7H121O-3-6OOH + OH # Reaction 9617 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121-3,6OOH <=> C7H121KET36 + H2O # Reaction 9618 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.99e+50, b: -12.7, Ea: 5.35319e+04} - {P: 0.1 atm, A: 4.72e+47, b: -11.5, Ea: 5.43609e+04} - {P: 1.0 atm, A: 1.5e+40, b: -8.84, Ea: 5.31792e+04} - {P: 10.0 atm, A: 2.54e+28, b: -5.0, Ea: 4.99194e+04} - {P: 100.0 atm, A: 1.48e+16, b: -1.12, Ea: 4.59493e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH3-4 + O2 <=> C7H121OOH3-4O2 # Reaction 9619 rate-constant: {A: 4.615e+16, b: -1.629, Ea: -20.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH3-5 + O2 <=> C7H121OOH3-5O2 # Reaction 9620 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-6 + O2 <=> C7H121OOH3-6O2 # Reaction 9621 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-3 + O2 <=> C7H121OOH4-3O2 # Reaction 9622 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH4-3 + O2 <=> C7H122OOH4-1O2 # Reaction 9623 rate-constant: {A: 228.5, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH4-5 + O2 <=> C7H121OOH4-5O2 # Reaction 9624 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-6 + O2 <=> C7H121OOH4-6O2 # Reaction 9625 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-7 + O2 <=> C7H121OOH4-7O2 # Reaction 9626 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-3 + O2 <=> C7H121OOH5-3O2 # Reaction 9627 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH5-4 + O2 <=> C7H121OOH5-4O2 # Reaction 9628 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-6 + O2 <=> C7H121OOH5-6O2 # Reaction 9629 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-7 + O2 <=> C7H121OOH5-7O2 # Reaction 9630 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-3 + O2 <=> C7H121OOH6-3O2 # Reaction 9631 rate-constant: {A: 457.0, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH6-3 + O2 <=> C7H122OOH6-1O2 # Reaction 9632 rate-constant: {A: 228.5, b: 2.179, Ea: -2200.0} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH6-4 + O2 <=> C7H121OOH6-4O2 # Reaction 9633 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-5 + O2 <=> C7H121OOH6-5O2 # Reaction 9634 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-7 + O2 <=> C7H121OOH6-7O2 # Reaction 9635 rate-constant: {A: 1.72e+16, b: -1.627, Ea: 199.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-4 + O2 <=> C7H121OOH7-4O2 # Reaction 9636 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-5 + O2 <=> C7H121OOH7-5O2 # Reaction 9637 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-6 + O2 <=> C7H121OOH7-6O2 # Reaction 9638 rate-constant: {A: 8.72e+13, b: -0.816, Ea: -536.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-4O2 <=> C7H11D14-3OOH + HO2 # Reaction 9639 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-5O2 <=> C7H11D14-3OOH + HO2 # Reaction 9640 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-5O2 <=> C7H11D15-3OOH + HO2 # Reaction 9641 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-6O2 <=> C7H11D15-3OOH + HO2 # Reaction 9642 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-6O2 <=> C7H11D16-3OOH + HO2 # Reaction 9643 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-5O2 <=> C7H11D15-4OOH + HO2 # Reaction 9644 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-6O2 <=> C7H11D15-4OOH + HO2 # Reaction 9645 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-6O2 <=> C7H11D16-4OOH + HO2 # Reaction 9646 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-7O2 <=> C7H11D16-4OOH + HO2 # Reaction 9647 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-3O2 <=> C7H11D13-5OOH + HO2 # Reaction 9648 rate-constant: {A: 2.74e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH5-4O2 <=> C7H11D13-5OOH + HO2 # Reaction 9649 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H121OOH5-6O2 <=> C7H11D16-3OOH + HO2 # Reaction 9650 rate-constant: {A: 3.606e+09, b: 1.13, Ea: 3.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-7O2 <=> C7H11D16-4OOH + HO2 # Reaction 9651 rate-constant: {A: 3.87e+07, b: 1.58, Ea: 2.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-3O2 <=> C7H11D13-6OOH + HO2 # Reaction 9652 rate-constant: {A: 2.74e+08, b: 0.986, Ea: 2.34e+04} note: '\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING' - equation: C7H121OOH6-4O2 <=> C7H11D13-6OOH + HO2 # Reaction 9653 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H121OOH6-4O2 <=> C7H11D14-6OOH + HO2 # Reaction 9654 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-5O2 <=> C7H11D14-6OOH + HO2 # Reaction 9655 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-4O2 <=> C7H11D13-7OOH + HO2 # Reaction 9656 rate-constant: {A: 1.5e+07, b: 1.8, Ea: 2.534e+04} note: '\Author: WARNING !\Ref: SUN, XIAOHUI, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019) !\Comment: WARNING' - equation: C7H121OOH7-5O2 <=> C7H11D14-7OOH + HO2 # Reaction 9657 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-5O2 <=> C7H11D15-7OOH + HO2 # Reaction 9658 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-6O2 <=> C7H11D15-7OOH + HO2 # Reaction 9659 rate-constant: {A: 6.168e+09, b: 1.01, Ea: 2.9362e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H11D14-3OOH <=> CVCCOJCVCCC + OH # Reaction 9660 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D15-3OOH <=> CVCCOJCCVCC + OH # Reaction 9661 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D16-3OOH <=> CVCCOJCCCVC + OH # Reaction 9662 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D15-4OOH <=> CVCCOJCCCVC + OH # Reaction 9663 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D16-4OOH <=> CVCCOJCCCVC + OH # Reaction 9664 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D13-5OOH <=> CVCCVCCOJCC + OH # Reaction 9665 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D13-6OOH <=> CVCCVCCOJCC + OH # Reaction 9666 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D14-6OOH <=> CVCCVCCOJCC + OH # Reaction 9667 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D13-7OOH <=> CVCCVCCOJCC + OH # Reaction 9668 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D14-7OOH <=> CVCCVCCOJCC + OH # Reaction 9669 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H11D15-7OOH <=> CVCCVCCOJCC + OH # Reaction 9670 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.49e+58, b: -13.9, Ea: 5.42669e+04} - {P: 0.1 atm, A: 1.8e+54, b: -12.4, Ea: 5.41938e+04} - {P: 1.0 atm, A: 3.36e+46, b: -9.81, Ea: 5.24685e+04} - {P: 10.0 atm, A: 2.39e+36, b: -6.54, Ea: 4.9429e+04} - {P: 100.0 atm, A: 1.28e+27, b: -3.61, Ea: 4.63331e+04} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: C7H121OOH3-4O2 <=> C7H121KET34 + OH # Reaction 9671 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH3-5O2 <=> C7H121KET35 + OH # Reaction 9672 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH3-6O2 <=> C7H121KET36 + OH # Reaction 9673 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH4-3O2 <=> C7H121KET43 + OH # Reaction 9674 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH4-5O2 <=> C7H121KET45 + OH # Reaction 9675 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH4-6O2 <=> C7H121KET46 + OH # Reaction 9676 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH4-7O2 <=> C7H121KET47 + OH # Reaction 9677 rate-constant: {A: 376.8, b: 2.2, Ea: 1.53e+04} note: '\Author: WARNING !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH5-3O2 <=> C7H121KET53 + OH # Reaction 9678 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH5-4O2 <=> C7H121KET54 + OH # Reaction 9679 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH5-6O2 <=> C7H121KET56 + OH # Reaction 9680 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH5-7O2 <=> C7H121KET57 + OH # Reaction 9681 rate-constant: {A: 57.86, b: 2.9, Ea: 1.7e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH6-3O2 <=> C7H121KET63 + OH # Reaction 9682 rate-constant: {A: 253.6, b: 2.6, Ea: 1.62e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH6-4O2 <=> C7H121KET64 + OH # Reaction 9683 rate-constant: {A: 175.4, b: 3.1, Ea: 1.75e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH6-5O2 <=> C7H121KET65 + OH # Reaction 9684 rate-constant: {A: 1.748e+08, b: 1.7, Ea: 2.6e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH6-7O2 <=> C7H121KET67 + OH # Reaction 9685 rate-constant: {A: 2.763e+08, b: 1.2, Ea: 2.57e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH7-4O2 <=> C7H121KET74 + OH # Reaction 9686 rate-constant: {A: 1256.0, b: 2.2, Ea: 1.74e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH7-5O2 <=> C7H121KET75 + OH # Reaction 9687 rate-constant: {A: 1.098e+04, b: 2.4, Ea: 1.99e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121OOH7-6O2 <=> C7H121KET76 + OH # Reaction 9688 rate-constant: {A: 2.44e+07, b: 1.6, Ea: 2.79e+04} note: '\Author: SD !\Ref: S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\Comment: WARNING' - equation: C7H121KET34 => C7H121KET34O + OH # Reaction 9689 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET34O => C2H3CO + NC3H7CHO # Reaction 9690 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET35 => C7H121KET35O + OH # Reaction 9691 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET35O => C2H3 + CH2CO + C2H5CHO # Reaction 9692 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET36 => C7H121KET36O + OH # Reaction 9693 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET36O => C2H4 + CH3CHO + C2H3CO # Reaction 9694 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET43 => C7H121KET43O + OH # Reaction 9695 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET43O => C2H3CHO + NC3H7CO # Reaction 9696 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET45 => C7H121KET45O + OH # Reaction 9697 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET45O => C3H5-A + CO + C2H5CHO # Reaction 9698 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET46 => C7H121KET46O + OH # Reaction 9699 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET46O => C3H5-A + CH3CHO + CH2CO # Reaction 9700 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET47 => C7H121KET47O + OH # Reaction 9701 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET47O => C2H3 + CH2CO + C2H4 + CH2O # Reaction 9702 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET53 => C7H121KET53O + OH # Reaction 9703 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET53O => C2H3CHO + C2H5COCH2 # Reaction 9704 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET54 => C7H121KET54O + OH # Reaction 9705 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET54O => AC3H5CHO + C2H5CO # Reaction 9706 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET56 => C7H121KET56O + OH # Reaction 9707 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET56O => C3H5-A + CH2CO + CH3CHO # Reaction 9708 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET57 => C7H121KET57O + OH # Reaction 9709 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET57O => C4H71-4 + CH2CO + CH2O # Reaction 9710 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET63 => C7H121KET63O + OH # Reaction 9711 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET63O => C2H3CHO + CH2CH2COCH3 # Reaction 9712 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET64 => C7H121KET64O + OH # Reaction 9713 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET64O => AC3H5CHO + CH3COCH2 # Reaction 9714 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET65 => C7H121KET65O + OH # Reaction 9715 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET65O => C4H7CHO-4 + CH3CO # Reaction 9716 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET67 => C7H121KET67O + OH # Reaction 9717 rate-constant: {A: 1.5e+16, b: 0.0, Ea: 4.08e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET67O => C4H71-4 + CH2CO + CH2O # Reaction 9718 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET74 => C7H121KET74O + OH # Reaction 9719 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET74O => AC3H5CHO + CH2CH2CHO # Reaction 9720 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET75 => C7H121KET54O + OH # Reaction 9721 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET75O => C4H7CHO-4 + CH2CHO # Reaction 9722 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET76 => C7H121KET76O + OH # Reaction 9723 rate-constant: {A: 1.05e+16, b: 0.0, Ea: 4.18e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121KET76O => C5H91-5 + CHOCHO # Reaction 9724 rate-constant: {A: 2.9e+12, b: 0.38, Ea: 1.108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-3 + O2 <=> CVCCJCVCCC + HO2 # Reaction 9725 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYSQOOH<=>PRODUCTS ___________________________________________________________________________________________________________ C7H121-3+O2<=>CVCCVCCJCC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C7H121-3+H<=>CVCCVCCJCC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-3+O<=>CVCCVCCJCC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C7H121-3+OH<=>CVCCVCCJCC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-3+HO2<=>CVCCVCCJCC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H121-3+CH3=CVCCVCCJCC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCVCCJCC+HO2<=>CVCCVCCOJCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / \Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING - equation: C7H121-3 + H <=> CVCCJCVCCC + H2 # Reaction 9726 rate-constant: {A: 3.399e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-3 + O <=> CVCCJCVCCC + OH # Reaction 9727 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C7H121-3 + OH <=> CVCCJCVCCC + H2O # Reaction 9728 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-3 + HO2 <=> CVCCJCVCCC + H2O2 # Reaction 9729 rate-constant: {A: 0.172, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C7H121-3 + CH3 <=> CVCCJCVCCC + CH4 # Reaction 9730 rate-constant: {A: 899.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVCCC + HO2 <=> CVCCVCCOJCC + OH # Reaction 9731 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: CVCCVCCOJCC <=> C2H5CHO + C4H5-N # Reaction 9732 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-4 + O2 <=> CVCCJCVCCC + HO2 # Reaction 9733 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C7H121-4 + H <=> CVCCJCVCCC + H2 # Reaction 9734 rate-constant: {A: 3.399e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-4 + O <=> CVCCJCVCCC + OH # Reaction 9735 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C7H121-4 + OH <=> CVCCJCVCCC + H2O # Reaction 9736 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-4 + HO2 <=> CVCCJCVCCC + H2O2 # Reaction 9737 rate-constant: {A: 0.172, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C7H121-4 + CH3 <=> CVCCJCVCCC + CH4 # Reaction 9738 rate-constant: {A: 899.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCVCCC + HO2 <=> CVCCOJCVCCC + OH # Reaction 9739 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: CVCCOJCVCCC <=> C2H3CHO + C4H71-1 # Reaction 9740 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-5 + O2 <=> CVCCJCCVCC + HO2 # Reaction 9741 rate-constant: {A: 38.7, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C7H121-5 + H <=> CVCCJCCVCC + H2 # Reaction 9742 rate-constant: {A: 3.399e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-5 + O <=> CVCCJCCVCC + OH # Reaction 9743 rate-constant: {A: 9.68e-03, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C7H121-5 + OH <=> CVCCJCCVCC + H2O # Reaction 9744 rate-constant: {A: 4.46e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-5 + HO2 <=> CVCCJCCVCC + H2O2 # Reaction 9745 rate-constant: {A: 0.172, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C7H121-5 + CH3 <=> CVCCJCCVCC + CH4 # Reaction 9746 rate-constant: {A: 899.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCCVCC + HO2 <=> CVCCOJCCVCC + OH # Reaction 9747 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: CVCCOJCCVCC <=> C2H3CHO + C4H71-3 # Reaction 9748 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-6 + O2 <=> CVCCJCCCVC + HO2 # Reaction 9749 rate-constant: {A: 77.4, b: 3.52, Ea: 3.62e+04} note: '\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING' - equation: C7H121-6 + H <=> CVCCJCCCVC + H2 # Reaction 9750 rate-constant: {A: 6.8e+05, b: 2.653, Ea: 4868.696} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-6 + O <=> CVCCJCCCVC + OH # Reaction 9751 rate-constant: {A: 0.01936, b: 4.54, Ea: -2469.8} note: '\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING' - equation: C7H121-6 + OH <=> CVCCJCCCVC + H2O # Reaction 9752 rate-constant: {A: 8.92e+06, b: 2.072, Ea: 1050.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121-6 + HO2 <=> CVCCJCCCVC + H2O2 # Reaction 9753 rate-constant: {A: 0.344, b: 4.0, Ea: 1.2103e+04} note: '\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING' - equation: C7H121-6 + CH3 <=> CVCCJCCCVC + CH4 # Reaction 9754 rate-constant: {A: 1798.0, b: 2.84, Ea: 5770.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CVCCJCCCVC + HO2 <=> CVCCOJCCCVC + OH # Reaction 9755 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.02e+13, b: -0.158, Ea: -1417.0} - {P: 0.1 atm, A: 4.98e+14, b: -0.642, Ea: -349.1} - {P: 1.0 atm, A: 7.77e+17, b: -1.52, Ea: 2379.2} - {P: 10.0 atm, A: 2.93e+15, b: -0.684, Ea: 3615.3} - {P: 100.0 atm, A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING' - equation: CVCCOJCCCVC <=> C2H3CHO + C4H71-3 # Reaction 9756 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.06e+16, b: -2.106, Ea: 2.0436e+04} - {P: 1.0 atm, A: 3.16e+17, b: -2.026, Ea: 2.0588e+04} - {P: 10.0 atm, A: 2.39e+22, b: -3.176, Ea: 2.2993e+04} - {P: 100.0 atm, A: 3.92e+28, b: -4.661, Ea: 2.7643e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-1 => OH + C2H2 + PC4H9CHO # Reaction 9757 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.48618e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-5 => OH + C4H8-1 + C2H3CHO # Reaction 9758 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.33513e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-2 => OH + C3H4-A + NC3H7CHO # Reaction 9759 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.59865e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-6 => OH + C3H6 + AC3H5CHO # Reaction 9760 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.57713e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-3 => OH + C4H6 + C2H5CHO # Reaction 9761 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.99238e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-7 => OH + C2H4 + C4H7CHO-4 # Reaction 9762 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.47749e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-4 => OH + C5H81-3 + CH3CHO # Reaction 9763 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.17433e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-5 => OH + CH2O + C6H10D13 # Reaction 9764 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.41866e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H122OOH4-2 => OH + C3H4-P + NC3H7CHO # Reaction 9765 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.51533e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H122OOH5-3 => OH + C4H612 + C2H5CHO # Reaction 9766 rate-constant: {A: 3.081e+13, b: 0.0, Ea: 2.58895e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH3-6 <=> C3H6 + C4H61OOH3-4 # Reaction 9767 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 2.96335e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-7 <=> C2H4 + C5H81OOH4-5 # Reaction 9768 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.64271e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH6-3 <=> C4H6 + C3H6OOH2-1 # Reaction 9769 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 4.58741e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH7-4 <=> C5H81-3 + C2H4O2H # Reaction 9770 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.08239e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH4-1 <=> C2H2 + C5H10OOH2-1 # Reaction 9771 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.91474e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H121OOH5-2 <=> C3H4-A + C4H8OOH2-1 # Reaction 9772 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.88321e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H122OOH5-2 <=> C3H4-P + C4H8OOH2-1 # Reaction 9773 rate-constant: {A: 1.392e+14, b: 0.0, Ea: 3.96579e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: L-C6H4 + H <=> C-C6H4 + H # Reaction 9774 rate-constant: {A: 1.4e+54, b: -11.7, Ea: 3.45e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C7H121-3C7H121-4\C7H121-5\C7H121-6 ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C7 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: C8 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: UNDEFINED \MECHCOMMENTS: \MECHCOMMENTS: \MECHCOMMENTS: \MECHCOMMENTS: \MECHCOMMENTS: \MECHCOMMENTS: \MECHCOMMENTS: \MECHCOMMENTS: ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: UNDEFINED ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: C8 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: AROMATIC ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: CORE_TO_AROMATIC_LINKERS ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING - equation: C-C6H4 + H <=> C6H5 # Reaction 9775 rate-constant: {A: 2.4e+60, b: -13.66, Ea: 2.95e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: L-C6H4 + H <=> C6H5 # Reaction 9776 rate-constant: {A: 1.7e+78, b: -19.72, Ea: 3.14e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C6H3 + H <=> L-C6H4 # Reaction 9777 rate-constant: {A: 3.4e+43, b: -9.01, Ea: 1.212e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: L-C6H4 + H <=> C6H3 + H2 # Reaction 9778 rate-constant: {A: 1.33e+06, b: 2.53, Ea: 9240.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: L-C6H4 + OH <=> C6H3 + H2O # Reaction 9779 rate-constant: {A: 3.1e+06, b: 2.0, Ea: 430.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C6H2 + H <=> C6H3 # Reaction 9780 rate-constant: {A: 1.1e+30, b: -4.92, Ea: 1.08e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C6H3 + H <=> C6H2 + H2 # Reaction 9781 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C6H3 + OH <=> C6H2 + H2O # Reaction 9782 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C6H3 + H <=> C4H2 + C2H2 # Reaction 9783 rate-constant: {A: 2.8e+23, b: -2.55, Ea: 1.078e+04} note: '\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING' - equation: C6H6 <=> C6H5 + H # Reaction 9784 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 1.35e+108, b: -25.8, Ea: 1.82e+05} - {P: 1.0 atm, A: 6.31e+60, b: -12.4, Ea: 1.48e+05} - {P: 10.0 atm, A: 5.5e+38, b: -6.18, Ea: 1.32e+05} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: CORE_TO_AROMATIC_LINKERS ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H6 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: FULVENE <=> C6H6 # Reaction 9785 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 5.623e+81, b: -19.36, Ea: 1.215e+05} - {P: 1.0 atm, A: 1.445e+45, b: -8.9, Ea: 9.6999e+04} - {P: 10.0 atm, A: 2.951e+31, b: -4.97, Ea: 8.8465e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: FULVENE <=> C6H5 + H # Reaction 9786 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 2.57e+97, b: -23.16, Ea: 1.5347e+05} - {P: 1.0 atm, A: 2.239e+68, b: -14.65, Ea: 1.4257e+05} - {P: 10.0 atm, A: 8.511e+24, b: -4.97, Ea: 1.1333e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H6 + H <=> C6H5 + H2 # Reaction 9787 rate-constant: {A: 2.5e+14, b: 0.0, Ea: 1.6e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING - equation: C6H6 + O2 <=> C6H5 + HO2 # Reaction 9788 rate-constant: {A: 6.3e+13, b: 0.0, Ea: 6.0e+04} note: '\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING' - equation: C6H6 + O <=> C6H5 + OH # Reaction 9789 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.47e+04} note: '\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING' - equation: C6H6 + OH <=> C6H5 + H2O # Reaction 9790 rate-constant: {A: 1.2, b: 4.1, Ea: -301.0} note: '\Author: WARNING !\Ref: CHEN&BOZ J. PHYS. CHEM. A 108 !\Comment: WARNING' - equation: C6H6 + HO2 <=> C6H5 + H2O2 # Reaction 9791 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: ESTIMATED !\Comment: WARNING' - equation: C6H6 + CH3 <=> C6H5 + CH4 # Reaction 9792 rate-constant: {A: 530.0, b: 3.2885, Ea: 1.4601e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H5 + CH2O <=> C6H6 + HCO # Reaction 9793 rate-constant: {A: 8.55e+04, b: 2.19, Ea: 38.0} note: '\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING' - equation: FULVENE + H <=> C6H6 + H # Reaction 9794 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.132 atm, A: 4.324e+26, b: -3.446, Ea: 1.264e+04} - {P: 1.0 atm, A: 3.63e+31, b: -4.748, Ea: 1.839e+04} - {P: 1.32 atm, A: 1.839e+32, b: -4.931, Ea: 1.934e+04} - {P: 13.2 atm, A: 3.042e+36, b: -5.968, Ea: 2.748e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C6H5 + HCO <=> C6H6 + CO # Reaction 9795 rate-constant: {A: 8.55e+04, b: 2.19, Ea: 38.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING THIS RATE CONSTANT IS ESTIMATED POORLY IT SEEMS - equation: C6H5 => H + C4H2 + C2H2 # Reaction 9796 rate-constant: {A: 4.3e+12, b: 0.62, Ea: 7.7294e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING - equation: C6H6 + O <=> C6H5O + H # Reaction 9797 rate-constant: {A: 2.2e+13, b: 0.0, Ea: 4530.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. IJCK 32 !\Comment: WARNING - equation: C6H6 + OH <=> C6H5OH + H # Reaction 9798 rate-constant: {A: 132.0, b: 3.25, Ea: 5590.0} note: '\Author: WARNING !\Ref: TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110(15), 5081-5090 !\Comment: WARNING' - equation: C6H6 + O <=> C5H6 + CO # Reaction 9799 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.22e+13, b: 0.12, Ea: 1.17769e+04} - {P: 1.0 atm, A: 6.02e+15, b: -0.49, Ea: 1.4993e+04} - {P: 10.0 atm, A: 1.38e+38, b: -6.71, Ea: 3.46314e+04} - {P: 50.0 atm, A: 1.57e+31, b: -4.73, Ea: 3.35684e+04} - {P: 500.0 atm, A: 2.23e+56, b: -11.69, Ea: 5.55982e+04} note: '\Author: WARNING !\Ref: C. A. TAATJES, ET AL, J. PHYS. CHEM. A 114(9)(2010) 3355-3370 !\Comment: WARNING' - equation: C6H5 + HO2 <=> C6H5O + OH # Reaction 9800 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING - equation: C6H5 + O2 <=> C6H5O + O # Reaction 9801 rate-constant: {A: 2.6e+13, b: 0.0, Ea: 6120.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FRANK ET AL. SYMP(INT) COMBUST, [PROC] 1994, 25, 833. !\Comment: WARNING - equation: C6H5 + O2 <=> O-C6H4O2 + H # Reaction 9802 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 8980.0} note: '\Author: WARNING !\Ref: FRANK ET AL. SYMP(INT) COMBUST, [PROC] 1994, 25, 833. !\Comment: WARNING' - equation: C6H5 + O2 <=> C6H5OO # Reaction 9803 rate-constant: {A: 1.86e+13, b: -0.22, Ea: -711.0} note: '\Author: WARNING !\Ref: DA SILVA AND BOZZELLI J PHYS CHEM 112 !\Comment: WARNING' - equation: C6H5OO <=> C6H5O + O # Reaction 9804 rate-constant: {A: 1.27e+15, b: -0.246, Ea: 3.8536e+04} note: '\Author: WARNING !\Ref: DA SILVA AND BOZZELLI J PHYS CHEM 112 !\Comment: WARNING' - equation: C6H5O + OH <=> C6H5OOH # Reaction 9805 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WKM ESTIMATED !\Comment: WARNING' - equation: C6H5O + H (+M) <=> C6H5OH (+M) # Reaction 9806 type: falloff low-P-rate-constant: {A: 1.0e+94, b: -21.84, Ea: 1.388e+04} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.043, T3: 304.2, T1: 6.0e+04, T2: 5896.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H6 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H5OH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WKM ESTIMATED 0.5A_2E14 - equation: C6H4OH + H <=> C6H5OH # Reaction 9807 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH <=> C5H6 + CO # Reaction 9808 rate-constant: {A: 4.31e+15, b: -0.61, Ea: 7.4115e+04} note: '\Author: WARNING !\Ref: WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA !\Comment: WARNING' - equation: C6H5OH + H <=> C6H5O + H2 # Reaction 9809 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 1.24e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING - equation: C6H5OH + O2 <=> C6H5O + HO2 # Reaction 9810 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3.88e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + O <=> C6H5O + OH # Reaction 9811 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 2900.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + OH <=> C6H5O + H2O # Reaction 9812 rate-constant: {A: 1.4e+08, b: 1.4, Ea: -960.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + HO2 <=> C6H5O + H2O2 # Reaction 9813 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + CH3 <=> C6H5O + CH4 # Reaction 9814 rate-constant: {A: 1.8e+11, b: 0.0, Ea: 7700.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + C3H5-A <=> C6H5O + C3H6 # Reaction 9815 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + C4H5-I <=> C6H5O + C4H6 # Reaction 9816 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + C6H5 <=> C6H5O + C6H6 # Reaction 9817 rate-constant: {A: 4.9e+12, b: 0.0, Ea: 4400.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + C6H5OO <=> C6H5O + C6H5OOH # Reaction 9818 rate-constant: {A: 1.33e+11, b: 0.0, Ea: 1.4e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + H <=> C6H4OH + H2 # Reaction 9819 rate-constant: {A: 1.7e+14, b: 0.0, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + O <=> C6H4OH + OH # Reaction 9820 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.47e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + OH <=> C6H4OH + H2O # Reaction 9821 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 4600.0} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + HO2 <=> C6H4OH + H2O2 # Reaction 9822 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 2.89e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5OH + CH3 <=> C6H4OH + CH4 # Reaction 9823 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5O <=> CO + C5H5 # Reaction 9824 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 4.39e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA(LOVELL) !\Comment: WARNING - equation: C6H5OH + O <=> OC6H4OH + H # Reaction 9825 rate-constant: {A: 1.6e+13, b: 0.0, Ea: 3400.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING - equation: C6H5O + H <=> CO + C5H6 # Reaction 9826 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING - equation: C6H5O + O <=> C5H5 + CO2 # Reaction 9827 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING' - equation: C6H5O + O <=> OC6H4OH # Reaction 9828 rate-constant: {A: 2.6e+10, b: 0.47, Ea: 800.0} note: '\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING' - equation: C6H4OH + O2 <=> OC6H4OH + O # Reaction 9829 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 6100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING - equation: OC6H4OH <=> C5H4OH + CO # Reaction 9830 rate-constant: {A: 7.4e+11, b: 0.0, Ea: 4.38e+04} note: '\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING' - equation: C6H5O + O <=> P-C6H4O2 + H # Reaction 9831 rate-constant: {A: 4.25e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING - equation: C6H5O + O <=> O-C6H4O2 + H # Reaction 9832 rate-constant: {A: 8.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING' - equation: C6H5O + HO2 <=> O-OC6H5OJ + OH # Reaction 9833 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: UP AND IT IS NOT SEEN IN THE EXPERIMENT !\Comment: 0.5A_2E12 - equation: P-C6H4O2 + H <=> P-OC6H5OJ # Reaction 9834 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 9740.0} note: '\Author: WARNING !\Ref: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38 !\Comment: WARNING' - equation: O-C6H4O2 + H <=> O-OC6H5OJ # Reaction 9835 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 6960.0} note: '\Author: WARNING !\Ref: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38 !\Comment: WARNING' - equation: O-C6H4O2 <=> C5H4O + CO # Reaction 9836 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 4.0e+04} note: |- =========================================================================================================== \SUBSPECIES: O-C6H4O2P-C6H4O2 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING - equation: P-C6H4O2 <=> C5H4O + CO # Reaction 9837 rate-constant: {A: 3.7e+11, b: 0.0, Ea: 5.9e+04} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING' - equation: P-C6H3O2 + H <=> P-C6H4O2 # Reaction 9838 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING' - equation: P-C6H4O2 + H <=> P-C6H3O2 + H2 # Reaction 9839 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 8100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING - equation: P-C6H4O2 + O <=> P-C6H3O2 + OH # Reaction 9840 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 1.47e+04} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING' - equation: P-C6H4O2 + OH <=> P-C6H3O2 + H2O # Reaction 9841 rate-constant: {A: 1.0e+06, b: 2.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING' - equation: P-C6H4O2 + H <=> C5H5O + CO # Reaction 9842 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 4700.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING - equation: P-C6H4O2 + O => 2 CO + C2H2 + CH2CO # Reaction 9843 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING' - equation: P-C6H3O2 + H => 2 C2H2 + 2 CO # Reaction 9844 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING - equation: P-C6H3O2 + O => C2H2 + HCCO + 2 CO # Reaction 9845 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING' - equation: C5H6 + C2H3 <=> C6H6 + CH3 # Reaction 9846 rate-constant: {A: 2.1e+67, b: -16.08, Ea: 4.246e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: O-C6H4O2P-C6H4O2 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H5OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C5H6 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING - equation: C5H5 + C5H6 => IND + CH3 # Reaction 9847 rate-constant: {A: 3.15e+25, b: -3.935, Ea: 2.3108e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + C5H6 => C6H6 + C4H5-N # Reaction 9848 rate-constant: {A: 3.0e+29, b: -4.515, Ea: 4.0873e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + C5H6 => C6H5C2H3 + C2H3 # Reaction 9849 rate-constant: {A: 2.4e+65, b: -14.2, Ea: 7.4645e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + C5H5 => C10H9 + H # Reaction 9850 rate-constant: {A: 5.24e+14, b: -0.853, Ea: 3650.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + C5H5 <=> C10H10 # Reaction 9851 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 3000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H7 + O2 <=> OC5H7O # Reaction 9852 rate-constant: {A: 8.9e+24, b: -3.8, Ea: 2.0e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: OC5H7O + O2 <=> OC4H6O + HOCO # Reaction 9853 rate-constant: {A: 6.3e+05, b: -7.25, Ea: 3.36e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: OC4H6O + H <=> OC4H5O + H2 # Reaction 9854 rate-constant: {A: 2.3e+10, b: 1.05, Ea: 3279.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: OC4H6O + OH <=> OC4H5O + H2O # Reaction 9855 rate-constant: {A: 3.5e+09, b: 1.18, Ea: -447.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: OC4H5O + O2 <=> O2CCHOOJ + C2H4 # Reaction 9856 rate-constant: {A: 1.6e+45, b: -9.92, Ea: 2.067e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: O2CCHOOJ <=> HOCO + CO2 # Reaction 9857 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 4000.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H4OH + H <=> C5H4O + H2 # Reaction 9858 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 5.4e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING - equation: C5H4OH + O2 <=> C5H4O + HO2 # Reaction 9859 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING' - equation: C#CCVCCJ <=> C5H5 # Reaction 9860 rate-constant: {A: 1.84e+94, b: -24.4, Ea: 7.93e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H3 + C2H2 <=> C5H5 # Reaction 9861 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 3.58e+58, b: -14.2, Ea: 3.17e+04} - {P: 10.0 atm, A: 3.2e+44, b: -9.9, Ea: 2.62e+04} - {P: 100.0 atm, A: 2.02e+42, b: -9.1, Ea: 2.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H3 + C2H2 <=> C#CCVCCJ # Reaction 9862 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 2.68e+45, b: -10.3, Ea: 2.56e+04} - {P: 10.0 atm, A: 4.62e+36, b: -7.5, Ea: 2.28e+04} - {P: 100.0 atm, A: 1.51e+32, b: -6.0, Ea: 2.26e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C#CCVCCJ + H <=> C5H6-L # Reaction 9863 rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LINDSTEDT C&F 99 !\Comment: WARNING' - equation: C5H6-L + O <=> C#CCVCCJ + OH # Reaction 9864 rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LINDSTEDT C&F 99 !\Comment: WARNING' - equation: C5H6-L + OH <=> C#CCVCCJ + H2O # Reaction 9865 rate-constant: {A: 1.0e+10, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LINDSTEDT C&F 99 !\Comment: WARNING' - equation: C5H5 + H (+M) <=> C5H6 (+M) # Reaction 9866 type: falloff low-P-rate-constant: {A: 4.4e+80, b: -18.28, Ea: 1.2994e+04} high-P-rate-constant: {A: 2.6e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.068, T3: 400.7, T1: 4136.0, T2: 5502.0} efficiencies: {CO: 1.5, CO2: 2.0, H2: 2.0, CH4: 2.0, H2O: 6.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING - equation: C5H6 (+M) <=> C3H4-A + C2H2 (+M) # Reaction 9867 type: falloff low-P-rate-constant: {A: 1.0e+98, b: -22.25, Ea: 1.263215e+05} high-P-rate-constant: {A: 3.8e+17, b: 0.0, Ea: 1.04e+05} Troe: {A: 0.1441, T3: 5.358, T1: 3284.0, T2: 6.71e+09} efficiencies: {CO: 1.5, CO2: 2.0, CH4: 2.0, H2: 2.0, H2O: 6.0} note: '\Author: WARNING !\Ref: MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !\Comment: WARNING' - equation: C#CCVCCJ + H <=> C5H6 # Reaction 9868 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: LIN J COMPUT CHEM 21 415-425 2000 !\Comment: WARNING' - equation: C5H5 + HO2 <=> C5H5O + OH # Reaction 9869 rate-constant: {A: 6.3e+28, b: -4.69, Ea: 1.165e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 !\Comment: A-FACTOR / 10 - equation: C5H5 + O2 <=> C4H4O + HCO # Reaction 9870 rate-constant: {A: 6.0e+17, b: -2.48, Ea: 1.097e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: A-FACTOR / 10' - equation: C5H5 + O <=> C4H5-N + CO # Reaction 9871 rate-constant: {A: 3.2e+13, b: -0.17, Ea: 440.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H5 + O <=> C5H4O + H # Reaction 9872 rate-constant: {A: 5.8e+13, b: -0.02, Ea: 20.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H5 + OH <=> C5H5OH # Reaction 9873 duplicate: true rate-constant: {A: 6.5e+14, b: -0.85, Ea: -2730.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H5 + OH <=> C5H5OH # Reaction 9874 duplicate: true rate-constant: {A: 1.1e+43, b: -8.76, Ea: 1.873e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H5 + OH <=> C5H5OH # Reaction 9875 duplicate: true rate-constant: {A: 1.1e+59, b: -13.08, Ea: 3.345e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H5 + OH <=> C5H4OH + H # Reaction 9876 rate-constant: {A: 3.5e+57, b: -12.18, Ea: 4.835e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H5 + OH <=> C4H6 + CO # Reaction 9877 rate-constant: {A: 4.0e+14, b: 0.0, Ea: 4500.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H7 + H <=> C5H6 + H2 # Reaction 9878 rate-constant: {A: 3.6e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING - equation: C5H7 + O <=> C5H6 + OH # Reaction 9879 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING' - equation: C5H7 + OH <=> C5H6 + H2O # Reaction 9880 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H6 + HO2 <=> C5H7 + O2 # Reaction 9881 rate-constant: {A: 1.3e+15, b: -1.07, Ea: 9530.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + H <=> C5H5 + H2 # Reaction 9882 rate-constant: {A: 7.2e+13, b: 0.0, Ea: 3500.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !\Comment: WARNING - equation: C5H6 + O2 <=> C5H5 + HO2 # Reaction 9883 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.715e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + O <=> C5H5 + OH # Reaction 9884 rate-constant: {A: 4.8e+04, b: 2.71, Ea: 1100.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + OH <=> C5H5 + H2O # Reaction 9885 rate-constant: {A: 3.08e+06, b: 2.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + HO2 <=> C5H5 + H2O2 # Reaction 9886 rate-constant: {A: 1.1e+04, b: 2.6, Ea: 1.29e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + CH3 <=> C5H5 + CH4 # Reaction 9887 rate-constant: {A: 0.18, b: 4.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + HCO <=> C5H5 + CH2O # Reaction 9888 rate-constant: {A: 1.08e+08, b: 1.9, Ea: 1.6e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + C2H3 <=> C5H5 + C2H4 # Reaction 9889 rate-constant: {A: 0.12, b: 4.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + C3H5-A <=> C5H5 + C3H6 # Reaction 9890 rate-constant: {A: 5.5e+10, b: 0.0, Ea: 5505.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING NOTED IN MEHL MECHANISM SAYS THIS WAS DIVIDED BY 2' - equation: C5H6 + C4H5-I <=> C5H5 + C4H6 # Reaction 9891 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING' - equation: C5H6 + C4H5-N <=> C5H5 + C4H6 # Reaction 9892 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: ADOPTED FROM MEHL AROMATIC !\Comment: WARNING' - equation: C5H6 + C6H5 <=> C5H5 + C6H6 # Reaction 9893 rate-constant: {A: 0.1, b: 4.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + C6H5O <=> C5H5 + C6H5OH # Reaction 9894 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 8000.0} note: '\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING' - equation: C3H5-A + C2H2 <=> C5H6 + H # Reaction 9895 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.53e+28, b: -4.993, Ea: 2.0341e+04} - {P: 0.001 atm, A: 9.44e+17, b: -1.928, Ea: 2.8392e+04} - {P: 0.01 atm, A: 6.5e+25, b: -4.205, Ea: 1.8932e+04} - {P: 0.01 atm, A: 6.82e+16, b: -1.625, Ea: 2.7548e+04} - {P: 0.1 atm, A: 1.12e+28, b: -4.848, Ea: 2.0149e+04} - {P: 0.1 atm, A: 2.25e+21, b: -2.888, Ea: 3.0715e+04} - {P: 1.0 atm, A: 3.08e+33, b: -6.38, Ea: 2.4001e+04} - {P: 1.0 atm, A: 7.56e+28, b: -4.954, Ea: 3.7163e+04} - {P: 10.0 atm, A: 1.5e+40, b: -8.21, Ea: 3.0402e+04} - {P: 10.0 atm, A: 5.47e+36, b: -7.05, Ea: 4.6158e+04} - {P: 100.0 atm, A: 1.26e+43, b: -8.654, Ea: 5.7443e+04} - {P: 100.0 atm, A: 1.6e+46, b: -9.753, Ea: 3.9306e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H6 + H <=> C5H7 # Reaction 9896 rate-constant: {A: 2.4e+73, b: -17.85, Ea: 3.15e+04} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + O <=> C5H5O + H # Reaction 9897 duplicate: true rate-constant: {A: 8.9e+12, b: -0.15, Ea: 590.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + O <=> C5H5O + H # Reaction 9898 duplicate: true rate-constant: {A: 5.6e+12, b: -0.06, Ea: 200.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + H <=> CVCCJCVC # Reaction 9899 rate-constant: {A: 1.1e+14, b: -0.16, Ea: 3100.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H6 + OH <=> CVCCJCVCOH # Reaction 9900 rate-constant: {A: 1.1e+13, b: -0.07, Ea: 870.0} note: '\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING' - equation: CVCCJCVCOH + O2 <=> HOCVCCVO + CH2CHO # Reaction 9901 rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.36e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H7 <=> CVCCJCVC # Reaction 9902 rate-constant: {A: 3.2e+15, b: 0.0, Ea: 3.95e+04} note: |- =========================================================================================================== \SUBSPECIES: C5H7 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ARENDS ET AL. J PHYS CHEM 97 !\Comment: WARNING - equation: CVCCJCVC + O2 <=> C2H3CHO + CH2CHO # Reaction 9903 rate-constant: {A: 1.2e+36, b: -7.25, Ea: 3.36e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: CVCCJCVC + O <=> C2H3CHO + C2H3 # Reaction 9904 rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: MARINOV ET AL. COMBUST SCI TECH 116 !\Comment: WARNING' - equation: CVCCJCVC + H <=> C4H5-N + CH3 # Reaction 9905 rate-constant: {A: 2.9e+26, b: -2.18, Ea: 3.677e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: C5H7 =========================================================================================================== =========================================================================================================== \SUBSPECIES: CVCCCVC =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: MARINOV ET AL. COMBUST SCI TECH 116 !\Comment: WARNING RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT - equation: CVCCJCVC + OH <=> CVCCVCCOH # Reaction 9906 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: CVCCJCVC + O2 <=> CH2CHCHCHO + CH2O # Reaction 9907 rate-constant: {A: 8.2e+10, b: 0.18, Ea: 9140.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: CVCCVCCOH + H <=> C4H6 + CH2OH # Reaction 9908 rate-constant: {A: 2.5e+34, b: -6.12, Ea: 1.625e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: HOCVCCVO + OH <=> HOCVCCJVO + H2O # Reaction 9909 rate-constant: {A: 2.69e+10, b: 0.76, Ea: -340.0} note: |- =========================================================================================================== \ENDSUBSPECIES: CVCCCVC =========================================================================================================== =========================================================================================================== \SUBSPECIES: HOCVCCVO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: HOCVCCVO + HO2 <=> HOCVCCJVO + H2O2 # Reaction 9910 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.192e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: HOCVCCVO + CH3 <=> HOCVCCJVO + CH4 # Reaction 9911 rate-constant: {A: 3.98e+12, b: 0.0, Ea: 8700.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: HOCVCCVO + O <=> HOCVCCJVO + OH # Reaction 9912 rate-constant: {A: 7.18e+12, b: 0.0, Ea: 1389.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: HOCVCCVO + O2 <=> HOCVCCJVO + HO2 # Reaction 9913 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.07e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: HOCVCCVO + H <=> HOCVCCJVO + H2 # Reaction 9914 rate-constant: {A: 2.6e+12, b: 0.0, Ea: 2600.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C2H2OH + CO <=> HOCVCCJVO # Reaction 9915 rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4810.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WKM ANALOGY TO C2H5+CO<=>C2H5CO !\Comment: WARNING - equation: C5H4OH + H <=> C5H5OH # Reaction 9916 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: HOCVCCVO =========================================================================================================== =========================================================================================================== \SUBSPECIES: C5H5OH =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING - equation: C5H5OH + H <=> C5H5O + H2 # Reaction 9917 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 6094.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: C5H5OH + O <=> C5H5O + OH # Reaction 9918 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 4683.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5OH + OH <=> C5H5O + H2O # Reaction 9919 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1697.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5OH + HO2 <=> C5H5O + H2O2 # Reaction 9920 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.58e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5OH + H <=> C5H4OH + H2 # Reaction 9921 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5OH + O <=> C5H4OH + OH # Reaction 9922 rate-constant: {A: 4.7e+11, b: 0.0, Ea: 0.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5OH + OH <=> C5H4OH + H2O # Reaction 9923 rate-constant: {A: 5.5e+12, b: 0.0, Ea: 1731.0} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5OH + HO2 <=> C5H4OH + H2O2 # Reaction 9924 rate-constant: {A: 3600.0, b: 2.55, Ea: 1.0531e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5O <=> C5H4O + H # Reaction 9925 rate-constant: {A: 2.9e+32, b: -6.5, Ea: 2.122e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: C5H5O <=> C4H5-N + CO # Reaction 9926 rate-constant: {A: 1.1e+79, b: -19.62, Ea: 6.625e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5O <=> CJVCCVCCVO # Reaction 9927 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.4338e+04} note: "\\Author: WARNING !\\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S\ \ THESIS) !\\Comment: WARNING" - equation: C5H5O + O2 <=> C5H4O + HO2 # Reaction 9928 rate-constant: {A: 6.0e+10, b: 0.0, Ea: 1600.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: ADDED FROM MEHL AROMATIC !\Comment: WARNING WAS NOT PRESENT IN PREVIOUS VERSIONS OF GALWAY AROMATIC - equation: CJVCCVCCVO <=> CVCCVCCJVO # Reaction 9929 rate-constant: {A: 4.3e+11, b: -1.05, Ea: 4118.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C5H5OH =========================================================================================================== =========================================================================================================== \SUBSPECIES: CJVCCVCCVO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114 !\Comment: WARNING - equation: C4H5-N + CO <=> CVCCVCCJVO # Reaction 9930 rate-constant: {A: 1.51e+11, b: 0.0, Ea: 4810.0} note: '\Author: WARNING !\Ref: WKM ANALOGY TO C2H5+CO<=>C2H5CO !\Comment: WARNING' - equation: CJVCCVCCVO <=> C2H2 + CJVCCVO # Reaction 9931 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 4.371e+04} note: '\Author: WARNING !\Ref: SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: CJVCCVO <=> C2H3CO # Reaction 9932 rate-constant: {A: 1.4e+09, b: 0.98, Ea: 3.21e+04} note: '\Author: WARNING !\Ref: SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: C2H2 + HCO <=> CJVCCVO # Reaction 9933 rate-constant: {A: 7.77e+06, b: 1.41, Ea: 7755.0} note: '\Author: WARNING !\Ref: SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: C5H4O => CO + C2H2 + C2H2 # Reaction 9934 duplicate: true rate-constant: {A: 5.7e+32, b: -6.76, Ea: 6.85e+04} note: |- =========================================================================================================== \ENDSUBSPECIES: CJVCCVCCVO =========================================================================================================== =========================================================================================================== \SUBSPECIES: C5H4O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WANG AND BREZINSKY J PHYS CHEM A 102 !\Comment: WARNING - equation: C5H4O => CO + C2H2 + C2H2 # Reaction 9935 duplicate: true rate-constant: {A: 6.2e+41, b: -7.87, Ea: 9.87e+04} note: '\Author: WARNING !\Ref: WANG AND BREZINSKY J PHYS CHEM A 102 !\Comment: WARNING' - equation: C5H3O + H <=> C5H4O # Reaction 9936 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING' - equation: C5H4O + H <=> C5H3O + H2 # Reaction 9937 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 8100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING - equation: C5H4O + O <=> C5H3O + OH # Reaction 9938 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 1470.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING' - equation: C5H4O + OH <=> C5H3O + H2O # Reaction 9939 rate-constant: {A: 1.1e+08, b: 1.42, Ea: 1450.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING' - equation: C5H3O => C2H2 + CO + C2H # Reaction 9940 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.1e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING - equation: C5H3O + O2 => CO2 + C2H2 + HCCO # Reaction 9941 rate-constant: {A: 9.7e+58, b: -13.47, Ea: 3.818e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING - equation: C5H4O + H <=> C4H5-N + CO # Reaction 9942 rate-constant: {A: 2.1e+61, b: -13.27, Ea: 4.081e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING - equation: C5H4O + O <=> C4H4 + CO2 # Reaction 9943 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING' - equation: C4H4O + H <=> C3H5-A + CO # Reaction 9944 duplicate: true rate-constant: {A: 6.6e+13, b: -0.02, Ea: 2740.0} note: |- =========================================================================================================== \ENDSUBSPECIES: C5H4O =========================================================================================================== =========================================================================================================== \SUBSPECIES: C4H4O =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES - equation: C4H4O + H <=> C3H5-A + CO # Reaction 9945 duplicate: true rate-constant: {A: 5.9e+06, b: 2.0, Ea: 1300.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES' - equation: C4H4O + O <=> CH2CHO + HCCO # Reaction 9946 rate-constant: {A: 3.0e+08, b: 1.45, Ea: -860.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES' - equation: C4H4O + OH <=> C3H5-A + CO2 # Reaction 9947 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES' - equation: C4H4O + OH => C2H2 + HCCO + H2O # Reaction 9948 rate-constant: {A: 2.02e+13, b: 0.0, Ea: 5933.0} note: '\Author: KPS !\Ref: !PITZ2001 !\Comment: WARNING ADDED BY KPS ON 06 / 08 / 2015 WAS MISSING FROM GALWAY VERSIONS OF AROMATICS' - equation: C6H5CH3 (+M) <=> C6H5CH2 + H (+M) # Reaction 9949 type: falloff low-P-rate-constant: {A: 1.0e+98, b: -22.855, Ea: 9.9882e+04} high-P-rate-constant: {A: 2.78e+15, b: 0.17, Ea: 9.1168e+04} Troe: {A: 0.06547194, T3: 15.11253, T1: 9.999996e+09, T2: 7.596123e+07} note: |- =========================================================================================================== \ENDSUBSPECIES: C4H4O =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C5H6 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H5CH3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229 !\Comment: WARNING - equation: C6H5CH3 (+M) <=> C6H5 + CH3 (+M) # Reaction 9950 type: falloff low-P-rate-constant: {A: 1.0e+98, b: -22.966, Ea: 1.2208e+05} high-P-rate-constant: {A: 1.95e+27, b: -3.16, Ea: 1.07447e+05} Troe: {A: 0.7054562, T3: 9.999989e+09, T1: 459.918, T2: 8.213938e+09} note: '\Author: WARNING !\Ref: KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229 !\Comment: WARNING' - equation: C6H4CH3 + H (+M) <=> C6H5CH3 (+M) # Reaction 9951 type: falloff low-P-rate-constant: {A: 6.6e+75, b: -16.3, Ea: 7000.0} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} Troe: {A: 1.0, T3: 0.1, T1: 584.9, T2: 6113.0} efficiencies: {CO: 1.5, CH4: 2.0, H2: 2.0, CO2: 2.0, C2H6: 3.0, H2O: 6.0} note: '\Author: !REF \YUAN ET AL COMBUSTION AND FLAME 2015 162 !\Ref: WARNING !\Comment: WARNING' - equation: C6H5CH2 + H <=> C6H5 + CH3 # Reaction 9952 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 4.5e+58, b: -11.9, Ea: 5.186e+04} - {P: 0.132 atm, A: 2.03e+64, b: -13.37, Ea: 5.952e+04} - {P: 1.0 atm, A: 5.83e+67, b: -14.15, Ea: 6.833e+04} - {P: 10.0 atm, A: 8.85e+68, b: -14.23, Ea: 7.841e+04} note: '\Author: WARNING !\Ref: !S. J. KLIPPENSTEIN, L. B. HARDING, Y. GEORGIEVSKII, PC31(2007) 221-229. \COMMENT !\Comment: WARNING' - equation: C6H5CH3 + H <=> C6H5CH2 + H2 # Reaction 9953 rate-constant: {A: 6.47, b: 3.98, Ea: 3384.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !OEHSCHLAGER C&F(2006)195-208 !\Comment: WARNING - equation: C6H5CH3 + O <=> C6H5CH2 + OH # Reaction 9954 rate-constant: {A: 1.18, b: 4.09, Ea: 2545.41} note: '\Author: WARNING !\Ref: !NARAYANASWAMY ET AL. COMBUSTION AND FLAME 157(2010) 1879-1898 !\Comment: WARNING' - equation: C6H5CH3 + OH <=> C6H5CH2 + H2O # Reaction 9955 rate-constant: {A: 1.31e+05, b: 2.39, Ea: -1900.0} note: '\Author: WARNING !\Ref: !AUTHOR !\Comment: TEMPERATURE DEPENDENCE CHANGED BY YJZ' - equation: C6H5CH3 + O2 <=> C6H5CH2 + HO2 # Reaction 9956 rate-constant: {A: 4.36e+07, b: 2.5, Ea: 4.6045e+04} note: '\Author: WARNING !\Ref: !OEHSCHLAGER C&F(2006)195-208 !\Comment: 2A_2.18E7' - equation: C6H5CH3 + HO2 <=> C6H5CH2 + H2O2 # Reaction 9957 rate-constant: {A: 0.146, b: 4.12, Ea: 1.28e+04} note: '\Author: WARNING !\Ref: !CHONGWEN ZHOU ET AL, CNF, 2016 !\Comment: ANALOGY TO IC4H8+HO2<=>IC4H7+H2O2 A-FACTOR / 2' - equation: C6H5CH3 + CH3 <=> C6H5CH2 + CH4 # Reaction 9958 rate-constant: {A: 4.22e+14, b: 0.0, Ea: 2.225621e+04} note: '\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING' - equation: C6H5CH3 + CH3O2 <=> C6H5CH2 + CH3O2H # Reaction 9959 rate-constant: {A: 0.073, b: 4.12, Ea: 1.28e+04} note: '\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING' - equation: C6H5CH3 + HCO <=> C6H5CH2 + CH2O # Reaction 9960 rate-constant: {A: 3.77e+13, b: 0.0, Ea: 2.37874e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: C6H5CH3 + C2H3 <=> C6H5CH2 + C2H4 # Reaction 9961 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 8000.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH3 + C3H5-A <=> C6H5CH2 + C3H6 # Reaction 9962 rate-constant: {A: 3.97e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2' - equation: C6H5CH3 + C3H3 <=> C6H5CH2 + C3H4-P # Reaction 9963 rate-constant: {A: 3.97e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2' - equation: C6H5CH3 + C4H5-I <=> C6H5CH2 + C4H6 # Reaction 9964 rate-constant: {A: 3.97e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2' - equation: C6H5CH3 + C4H5-N <=> C6H5CH2 + C4H6 # Reaction 9965 rate-constant: {A: 3.97e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2' - equation: C6H5CH3 + C5H5 <=> C6H5CH2 + C5H6 # Reaction 9966 rate-constant: {A: 5.43e+12, b: 0.0, Ea: 2.0923e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H5CH3 + C6H5 <=> C6H5CH2 + C6H6 # Reaction 9967 rate-constant: {A: 0.268, b: 3.95, Ea: 877.06} note: '\Author: WARNING !\Ref: !W. K. METCALFE ET AL. ENERGY & FUELS 25(2011) 4915-4936 !\Comment: WARNING' - equation: C6H5CH3 + C6H5O <=> C6H5CH2 + C6H5OH # Reaction 9968 rate-constant: {A: 5.43e+12, b: 0.0, Ea: 2.0923e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: C6H5CH3 + C6H4CH3 <=> C6H5CH2 + C6H5CH3 # Reaction 9969 rate-constant: {A: 7.9e+13, b: 0.0, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH3 + C6H5OO <=> C6H5CH2 + C6H5OOH # Reaction 9970 rate-constant: {A: 1.02e+04, b: 2.5, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: !HERBINET PCI 2013 297-305\COMMENT !\Comment: WARNING' - equation: C6H5CH3 + OC6H4CH3 <=> C6H5CH2 + HOC6H4CH3 # Reaction 9971 rate-constant: {A: 8.0e+10, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH3 + C6H5CH2OO <=> C6H5CH2 + BZCOOH # Reaction 9972 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.4e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH3 + C6H5CH2O <=> C6H5CH2 + C6H5CH2OH # Reaction 9973 rate-constant: {A: 5.43e+12, b: 0.0, Ea: 2.0923e+04} note: '\Author: WARNING !\Ref: !Y. SAKAI ET AL. PCI32(2009) 411-418\COMMENT !\Comment: WARNING' - equation: C6H5CH3 + HOC6H4CH2 <=> C6H5CH2 + HOC6H4CH3 # Reaction 9974 rate-constant: {A: 1.6e+11, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH3 + H <=> C6H4CH3 + H2 # Reaction 9975 rate-constant: {A: 3.91e+08, b: 1.8, Ea: 1.635277e+04} note: '\Author: WARNING !\Ref: !NARAYANASWAMY ET AL. COMBUSTION AND FLAME 157(2010) 1879-1898 !\Comment: WARNING' - equation: C6H5CH3 + O <=> C6H4CH3 + OH # Reaction 9976 rate-constant: {A: 2.6e+13, b: 0.0, Ea: 1.469885e+04} note: '\Author: WARNING !\Ref: !NARAYANASWAMY ET AL. COMBUSTION AND FLAME 157(2010) 1879-1898 \COMMENT !\Comment: WARNING' - equation: C6H5CH3 + OH <=> C6H4CH3 + H2O # Reaction 9977 rate-constant: {A: 5.3e+04, b: 2.691, Ea: 3000.0} note: '\Author: WARNING !\Ref: !AUTHOR !\Comment: WARNING' - equation: C6H5CH3 + HO2 <=> C6H4CH3 + H2O2 # Reaction 9978 rate-constant: {A: 3.61e+12, b: 0.0, Ea: 3.0982e+04} note: '\Author: WARNING !\Ref: !M. ALTARAWNEH CNF 2010\COMMENT !\Comment: WARNING' - equation: C6H5CH3 + CH3 <=> C6H4CH3 + CH4 # Reaction 9979 rate-constant: {A: 2.185e-04, b: 5.0, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL. PCI 2009 32 !\Comment: WARNING' - equation: C5H5 + C2H2 <=> C6H5CH2 # Reaction 9980 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.5e+21, b: -2.88, Ea: 3.121e+04} - {P: 0.1 atm, A: 1.01e+17, b: -1.35, Ea: 3.335e+04} - {P: 1.0 atm, A: 7.57e+07, b: 1.5, Ea: 3.442e+04} - {P: 10.0 atm, A: 1.41e+05, b: 2.37, Ea: 3.862e+04} - {P: 100.0 atm, A: 0.0183, b: 4.42, Ea: 4.17e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SILVA ET AL. JPCA 2010 114 !\Comment: WARNING - equation: C7H6 + H <=> C6H5CH2 # Reaction 9981 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.97e+22, b: -2.3, Ea: 8440.0} - {P: 0.1 atm, A: 1.34e+18, b: -0.99, Ea: 8710.0} - {P: 1.0 atm, A: 4.37e+12, b: 0.67, Ea: 8420.0} - {P: 10.0 atm, A: 33.8, b: 4.01, Ea: 6210.0} - {P: 100.0 atm, A: 1.12e-06, b: 6.25, Ea: 6040.0} note: '\Author: WARNING !\Ref: !SILVA ET AL. JPCA 2010 114 !\Comment: WARNING' - equation: C5H5 + C2H2 <=> C7H6 + H # Reaction 9982 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 70.7, b: 3.42, Ea: 2.874e+04} - {P: 0.1 atm, A: 0.158, b: 4.18, Ea: 2.967e+04} - {P: 1.0 atm, A: 6.96e-05, b: 5.17, Ea: 3.093e+04} - {P: 10.0 atm, A: 2.37e-06, b: 5.6, Ea: 3.354e+04} - {P: 100.0 atm, A: 1.15e-44, b: 17.07, Ea: 2.246e+04} note: '\Author: WARNING !\Ref: !SILVA ET AL. JPCA 2010 114 !\Comment: WARNING' - equation: C7H6 <=> C7H5 + H # Reaction 9983 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.02e+116, b: -28.46, Ea: 1.5786e+05} - {P: 1.0 atm, A: 4.9e+66, b: -14.64, Ea: 1.1955e+05} - {P: 10.0 atm, A: 1.17e+27, b: -3.54, Ea: 8.915e+04} note: '\Author: WARNING !\Ref: !D. POLINO, C. CAVALLOTTI, JPC A 115(2011) 10281-10289.\COMMENT !\Comment: WARNING' - equation: C7H6 + H <=> C7H5 + H2 # Reaction 9984 rate-constant: {A: 1.9e+08, b: 1.847, Ea: 4965.0} note: '\Author: WARNING !\Ref: !G. DA SILVA, J. W. BOZZELLI, J. PHYS. CHEM. A 113(2009) 12045-12048. \COMMENT !\Comment: WARNING' - equation: C7H6 + OH <=> C7H5 + H2O # Reaction 9985 rate-constant: {A: 1.2e+05, b: 2.621, Ea: -515.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H6 + CH3 <=> C7H5 + CH4 # Reaction 9986 rate-constant: {A: 1.87e+04, b: 2.724, Ea: 6008.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H5 <=> C4H2 + C3H3 # Reaction 9987 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.013 atm, A: 8.71e+92, b: -23.08, Ea: 1.1707e+05} - {P: 0.13 atm, A: 1.82e+102, b: -25.22, Ea: 1.3033e+05} - {P: 1.0 atm, A: 8.51e+82, b: -19.18, Ea: 1.2534e+05} - {P: 10.0 atm, A: 2.4e+56, b: -11.65, Ea: 1.0675e+05} note: '\Author: WARNING !\Ref: !M. DERUDI, D. POLINO, C. CAVALLOTTI, PCCP, 13(2011) 21308-21318 \COMMENT !\Comment: WARNING' - equation: C4H3-N + C3H3 <=> C7H6 # Reaction 9988 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !Y. SAKAI ET AL. PCI32(2009) 411-418 \COMMENT !\Comment: WARNING' - equation: C6H5CH3 + H <=> C6H6 + CH3 # Reaction 9989 rate-constant: {A: 9.494e+05, b: 2.0, Ea: 944.0} note: '\Author: WARNING !\Ref: !ELLIS, C.; SCOTT, M.S.; WALKER, R.W., COMBUST. FLAME 132, 291-304(2003) \COMMENT !\Comment: WARNING' - equation: C6H4CH3 <=> L-C6H4 + CH3 # Reaction 9990 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.5 atm, A: 6.11e+45, b: -8.857, Ea: 9.43506e+04} - {P: 1.0 atm, A: 8.0e+41, b: -7.72, Ea: 9.23003e+04} - {P: 10.0 atm, A: 1.66e+30, b: -4.318, Ea: 8.57569e+04} note: '\Author: WARNING !\Ref: !YUAN ET AL. CNF 2015 162 !\Comment: WARNING' - equation: C6H5CH3 + O <=> OC6H4CH3 + H # Reaction 9991 rate-constant: {A: 1.66e+07, b: 1.8, Ea: 3974.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YUAN ET AL. CNF 2015 !\Comment: WARNING - equation: C6H5CH3 + O <=> HOC6H4CH3 # Reaction 9992 rate-constant: {A: 3.51e+31, b: -4.73, Ea: 3.84286e+04} note: '\Author: WARNING !\Ref: !YUAN ET AL. CNF 2015 !\Comment: WARNING' - equation: C6H5CH3 + O <=> C5H5CH3 + CO # Reaction 9993 rate-constant: {A: 6.02e+15, b: -0.49, Ea: 1.4993e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: C6H5CH3 + OH <=> HOC6H4CH3 + H # Reaction 9994 rate-constant: {A: 31.4, b: 3.365, Ea: 4719.1} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHIJ. PHYS. CHEM. A, 2006, 110(15), 5081-5090 !\Comment: WARNING - equation: C6H5CH2 + O <=> C6H5CHO + H # Reaction 9995 rate-constant: {A: 2.11e+14, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING - equation: C6H5CH2 + O <=> C6H5 + CH2O # Reaction 9996 rate-constant: {A: 5.95e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !Y. SAKAI ET AL. PCI32(2009) 411-418 !\Comment: 0.5A_1.19E14' - equation: C6H5CH2 + O <=> C6H5CH2O # Reaction 9997 rate-constant: {A: 2.28e+14, b: 0.0, Ea: 0.0} note: '\Author: \REF !\Ref: WARNING !\Comment: WARNING' - equation: C6H4CH3 + O <=> OC6H4CH3 # Reaction 9998 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2 + O2 <=> C6H5CH2OO # Reaction 9999 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.85e+44, b: -11.0, Ea: 7884.654} - {P: 1.0 atm, A: 8.489e+40, b: -9.431, Ea: 8302.745} - {P: 10.0 atm, A: 9.374e+29, b: -5.795, Ea: 5591.743} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: NEW CALCULATION BY METTAL AND KLIPPENSTEIN !\Comment: WARNING - equation: C6H5CH2OO <=> C6H5CHO + OH # Reaction 10000 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.622e+07, b: -0.177, Ea: 2.2965976e+04} - {P: 1.0 atm, A: 17.74, b: 2.349, Ea: 2.345295e+04} - {P: 10.0 atm, A: 2.718, b: 3.004, Ea: 2.473115e+04} note: '\Author: WARNING !\Ref: NEW CALCULATION BY METTAL AND KLIPPENSTEIN !\Comment: WARNING' - equation: C6H5CH2 + O2 <=> C6H5CHO + OH # Reaction 10001 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 101.8, b: 2.676, Ea: 9044.677} - {P: 1.0 atm, A: 6.22e+05, b: 1.622, Ea: 1.1858062e+04} - {P: 10.0 atm, A: 1.201e+08, b: 1.022, Ea: 1.4498849e+04} note: '\Author: WARNING !\Ref: NEW CALCULATION BY METTAL AND KLIPPENSTEIN !\Comment: WARNING' - equation: C6H5CH2 + O2 <=> C6H5CH2O + O # Reaction 10002 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 4.0e+04} note: '\Author: WARNING !\Ref: BREZYNSKY84 !\Comment: WARNING' - equation: C6H4CH3 + O2 <=> O-C6H4O2 + CH3 # Reaction 10003 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 9000.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H4CH3 + O2 => O-O2C6H4CH3 # Reaction 10004 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.13e+90, b: -27.98, Ea: -1890.0} - {P: 0.1 atm, A: 6.51e+107, b: -32.05, Ea: 1.222e+04} - {P: 1.0 atm, A: 3.21e+132, b: -38.08, Ea: 3.396e+04} - {P: 10.0 atm, A: 6.57e+179, b: -49.68, Ea: 8.166e+04} - {P: 100.0 atm, A: 1.47e+184, b: -50.24, Ea: 9.204e+04} note: '\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING' - equation: O-O2C6H4CH3 => C6H4CH3 + O2 # Reaction 10005 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.6e+27, b: -5.34, Ea: 4.442e+04} - {P: 0.1 atm, A: 2.78e+29, b: -5.55, Ea: 4.516e+04} - {P: 1.0 atm, A: 1.52e+34, b: -6.56, Ea: 4.879e+04} - {P: 10.0 atm, A: 3.27e+41, b: -8.25, Ea: 5.605e+04} - {P: 100.0 atm, A: 9.47e+41, b: -8.01, Ea: 5.977e+04} note: '\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING' - equation: C6H4CH3 + O2 <=> OC6H4CH3 + O # Reaction 10006 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.62e+18, b: -1.61, Ea: 5060.0} - {P: 0.1 atm, A: 4.99e+18, b: -1.68, Ea: 5320.0} - {P: 1.0 atm, A: 9.18e+20, b: -2.3, Ea: 7370.0} - {P: 10.0 atm, A: 7.27e+43, b: -4.72, Ea: 1.56e+04} - {P: 100.0 atm, A: 1.52e+43, b: -8.3, Ea: 2.91e+04} note: '\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING' - equation: C6H4CH3 + O2 <=> OC6H4CH2 + OH # Reaction 10007 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.48e+09, b: 0.65, Ea: -4200.0} - {P: 0.1 atm, A: 4.98e+09, b: 0.6, Ea: -4060.0} - {P: 1.0 atm, A: 3.7e+12, b: -0.18, Ea: -1520.0} - {P: 10.0 atm, A: 1.74e+24, b: -3.36, Ea: 8980.0} - {P: 100.0 atm, A: 3.72e+40, b: -7.77, Ea: 2.494e+04} note: '\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING' - equation: O-O2C6H4CH3 <=> OC6H4CH3 + O # Reaction 10008 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.76e+24, b: -4.67, Ea: 3.275e+04} - {P: 0.1 atm, A: 2.28e+29, b: -5.69, Ea: 3.632e+04} - {P: 1.0 atm, A: 3.05e+37, b: -7.61, Ea: 4.366e+04} - {P: 10.0 atm, A: 1.64e+43, b: -8.82, Ea: 5.088e+04} - {P: 100.0 atm, A: 3.0e+38, b: -7.15, Ea: 5.114e+04} note: '\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING' - equation: O-O2C6H4CH3 <=> OC6H4CH2 + OH # Reaction 10009 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.58e+29, b: -6.6, Ea: 2.357e+04} - {P: 0.1 atm, A: 3.91e+38, b: -8.69, Ea: 3.214e+04} - {P: 1.0 atm, A: 2.03e+45, b: -10.17, Ea: 4.022e+04} - {P: 10.0 atm, A: 2.14e+44, b: -9.5, Ea: 4.344e+04} - {P: 100.0 atm, A: 6.02e+33, b: -6.25, Ea: 3.947e+04} note: '\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING' - equation: OC6H4CH2 <=> C6H6 + CO # Reaction 10010 rate-constant: {A: 6.31e+14, b: 0.0, Ea: 6.716e+04} note: '\Author: WARNING !\Ref: !YUAN ET AL. CNF 2015 3-21 !\Comment: WARNING' - equation: C6H5CH2 + CH3O2 <=> C6H5CH2O + CH3O # Reaction 10011 rate-constant: {A: 8.2e+04, b: 2.2, Ea: -5130.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+RO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !COMMENT !\Comment: WARNING - equation: C6H5CH2 + C2H5O2 <=> C6H5CH2O + C2H5O # Reaction 10012 rate-constant: {A: 8.2e+04, b: 2.2, Ea: -5130.0} note: '\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING' - equation: C6H4CH3 + HO2 <=> OC6H4CH3 + OH # Reaction 10013 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OO + C6H5CH2OO => C6H5CH2OH + C6H5CHO + O2 # Reaction 10014 rate-constant: {A: 1.4e+10, b: 0.0, Ea: -725.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2_RO2_PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !HERBINET ET AL. 2013 PCI !\Comment: WARNING - equation: C6H5CH2OO + C6H5CH2OO => 2 C6H5CH2O + O2 # Reaction 10015 rate-constant: {A: 6.3e+10, b: 0.0, Ea: -725.0} note: '\Author: WARNING !\Ref: !HERBINET ET AL. 2013 PCI !\Comment: WARNING' - equation: BZCOOH <=> C6H5CH2O + OH # Reaction 10016 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.27e+70, b: -17.9, Ea: 5.72e+04} - {P: 0.001 atm, A: 2.21e+34, b: -8.25, Ea: 5.55e+04} - {P: 0.01 atm, A: 2.0e+69, b: -17.1, Ea: 5.89e+04} - {P: 0.01 atm, A: 2.72e+39, b: -9.37, Ea: 5.92e+04} - {P: 0.1 atm, A: 3.24e+64, b: -15.3, Ea: 5.9e+04} - {P: 0.1 atm, A: 3.51e+42, b: -9.88, Ea: 6.27e+04} - {P: 1.0 atm, A: 1.65e+55, b: -12.3, Ea: 5.67e+04} - {P: 1.0 atm, A: 8.58e+39, b: -8.72, Ea: 6.38e+04} - {P: 10.0 atm, A: 1.36e+43, b: -8.44, Ea: 5.27e+04} - {P: 10.0 atm, A: 7.85e+30, b: -5.73, Ea: 6.16e+04} - {P: 100.0 atm, A: 3.09e+32, b: -5.15, Ea: 4.86e+04} - {P: 100.0 atm, A: 8.96e+19, b: -2.3, Ea: 5.78e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H5CH3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: BZCOOH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING - equation: BZCOOH <=> C6H5CHO + H2O # Reaction 10017 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.51e+53, b: -13.6, Ea: 5.68e+04} - {P: 0.01 atm, A: 2.28e+53, b: -13.2, Ea: 5.9e+04} - {P: 0.1 atm, A: 4.55e+49, b: -11.7, Ea: 5.97e+04} - {P: 1.0 atm, A: 1.24e+41, b: -8.86, Ea: 5.78e+04} - {P: 10.0 atm, A: 1.74e+29, b: -5.1, Ea: 5.39e+04} - {P: 100.0 atm, A: 3.02e+18, b: -1.76, Ea: 4.99e+04} note: '\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING' - equation: BZCOOH <=> C6H5CHOH + OH # Reaction 10018 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.85e+41, b: -10.1, Ea: 5.54e+04} - {P: 0.01 atm, A: 6.49e+45, b: -10.8, Ea: 5.91e+04} - {P: 0.1 atm, A: 3.63e+46, b: -10.6, Ea: 6.17e+04} - {P: 1.0 atm, A: 2.97e+41, b: -8.77, Ea: 6.17e+04} - {P: 10.0 atm, A: 1.19e+31, b: -5.4, Ea: 5.87e+04} - {P: 100.0 atm, A: 1.19e+20, b: -1.97, Ea: 5.47e+04} note: '\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING' - equation: C6H5CH2 + HO2 <=> BZCOOH # Reaction 10019 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.24e+19, b: -3.89, Ea: -6400.0} - {P: 0.01 atm, A: 1.62e+22, b: -4.37, Ea: -5150.0} - {P: 0.1 atm, A: 1.09e+27, b: -5.43, Ea: -1910.0} - {P: 1.0 atm, A: 6.18e+29, b: -5.84, Ea: 1360.0} - {P: 10.0 atm, A: 2.69e+25, b: -4.19, Ea: 1570.0} - {P: 100.0 atm, A: 5.17e+15, b: -1.05, Ea: -1300.0} note: '\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING' - equation: C6H5CH2 + HO2 <=> C6H5CH2O + OH # Reaction 10020 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.44e+05, b: 2.12, Ea: -4990.0} - {P: 0.001 atm, A: 8.27e-16, b: 7.25, Ea: -3080.0} - {P: 0.01 atm, A: 2.79e+06, b: 1.86, Ea: -4400.0} - {P: 0.01 atm, A: 2.37e-15, b: 7.12, Ea: -2790.0} - {P: 0.1 atm, A: 7.55e+09, b: 0.88, Ea: -2070.0} - {P: 0.1 atm, A: 4.56e-13, b: 6.47, Ea: -1270.0} - {P: 1.0 atm, A: 1.49e+15, b: -0.73, Ea: 2430.0} - {P: 1.0 atm, A: 3.5e-08, b: 4.97, Ea: 2660.0} - {P: 10.0 atm, A: 2.29e+18, b: -1.4, Ea: 6510.0} - {P: 10.0 atm, A: 3.89e-03, b: 3.74, Ea: 7400.0} - {P: 100.0 atm, A: 1.3e+13, b: 0.23, Ea: 6950.0} - {P: 100.0 atm, A: 9.22e-06, b: 4.62, Ea: 9140.0} note: '\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING' - equation: C6H5CH2 + HO2 <=> C6H5CHO + H2O # Reaction 10021 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.92e-10, b: 5.85, Ea: -4870.0} - {P: 0.01 atm, A: 1.36e-09, b: 5.61, Ea: -4320.0} - {P: 0.1 atm, A: 2.77e-06, b: 4.67, Ea: -2080.0} - {P: 1.0 atm, A: 1.65, b: 3.05, Ea: 2380.0} - {P: 10.0 atm, A: 1570.0, b: 2.31, Ea: 6560.0} - {P: 100.0 atm, A: 0.0186, b: 3.85, Ea: 7170.0} note: '\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING' - equation: C6H5CH2 + HO2 <=> C6H5CHOH + OH # Reaction 10022 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.62e-13, b: 6.91, Ea: -3980.0} - {P: 0.01 atm, A: 1.05e-12, b: 6.73, Ea: -3590.0} - {P: 0.1 atm, A: 5.36e-10, b: 5.96, Ea: -1780.0} - {P: 1.0 atm, A: 2.18e-04, b: 4.39, Ea: 2410.0} - {P: 10.0 atm, A: 2.18, b: 3.34, Ea: 6970.0} - {P: 100.0 atm, A: 6.01e-04, b: 4.48, Ea: 8260.0} note: '\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING' - equation: C6H5CH2OO + H <=> C6H5CH2O + OH # Reaction 10023 rate-constant: {A: 3.8e+14, b: -0.19, Ea: 1890.0} note: '\Author: WARNING !\Ref: !SILVA ET AL., J CHEM THEORY COMPUT 2009 3191- \COMMENT !\Comment: WARNING' - equation: C6H5CH2OO + H <=> BZCOOH # Reaction 10024 rate-constant: {A: 4.35e+60, b: -15.92, Ea: 1.14e+04} note: '\Author: WARNING !\Ref: !SILVA ET AL., J CHEM THEORY COMPUT 2009 3191- \COMMENT !\Comment: WARNING' - equation: C6H5CH2OO + H <=> C6H5CH2 + HO2 # Reaction 10025 rate-constant: {A: 1.96e+04, b: 2.47, Ea: 1430.0} note: '\Author: WARNING !\Ref: !SILVA ET AL., J CHEM THEORY COMPUT 2009 3191- \COMMENT !\Comment: WARNING' - equation: C6H5CH2O <=> C6H5CHO + H # Reaction 10026 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.04e+32, b: -6.665, Ea: 2.188e+04} - {P: 0.1 atm, A: 6.13e+31, b: -6.261, Ea: 2.236e+04} - {P: 1.0 atm, A: 5.26e+28, b: -5.081, Ea: 2.225e+04} - {P: 10.0 atm, A: 1.68e+22, b: -2.901, Ea: 2.076e+04} - {P: 100.0 atm, A: 2.44e+17, b: -1.307, Ea: 1.954e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !G. DA SILVA AND J W. BOZZELLI 2009 JPC 113 !\Comment: WARNING - equation: C6H5CH2O <=> C6H5 + CH2O # Reaction 10027 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.59e+43, b: -9.513, Ea: 3.905e+04} - {P: 0.1 atm, A: 2.88e+38, b: -7.786, Ea: 3.777e+04} - {P: 1.0 atm, A: 7.21e+33, b: -6.21, Ea: 3.685e+04} - {P: 10.0 atm, A: 1.32e+27, b: -4.009, Ea: 3.507e+04} - {P: 100.0 atm, A: 1.08e+21, b: -2.057, Ea: 3.331e+04} note: '\Author: WARNING !\Ref: !G. DA SILVA AND J W. BOZZELLI 2009 JPC 113 !\Comment: WARNING' - equation: C6H5CH2O <=> C6H6 + HCO # Reaction 10028 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.57e+31, b: -6.215, Ea: 2.576e+04} - {P: 0.1 atm, A: 5.27e+31, b: -6.153, Ea: 2.688e+04} - {P: 1.0 atm, A: 2.37e+32, b: -6.095, Ea: 2.881e+04} - {P: 10.0 atm, A: 3.82e+31, b: -5.663, Ea: 2.984e+04} - {P: 100.0 atm, A: 2.04e+28, b: -4.576, Ea: 2.92e+04} note: '\Author: WARNING !\Ref: !G. DA SILVA AND J W. BOZZELLI 2009 JPC 113 !\Comment: WARNING' - equation: C6H5CH2OO + HO2 <=> BZCOOH + O2 # Reaction 10029 rate-constant: {A: 2.0e+11, b: 0.0, Ea: -1300.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !HERBINET ET AL. 2013 PCI !\Comment: WARNING - equation: BZCOOH + H => C6H5CHO + H2 + OH # Reaction 10030 rate-constant: {A: 6.47, b: 3.98, Ea: 3384.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: BZCOOH + OH => C6H5CHO + H2O + OH # Reaction 10031 rate-constant: {A: 3.0e+05, b: 2.39, Ea: -602.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: BZCOOH + O2 => C6H5CHO + HO2 + OH # Reaction 10032 rate-constant: {A: 2.18e+07, b: 2.5, Ea: 4.6045e+04} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: BZCOOH + HO2 => C6H5CHO + H2O2 + OH # Reaction 10033 rate-constant: {A: 2.45e-05, b: 5.26, Ea: 7475.1} note: '\Author: WARNING !\Ref: BOUNACEUR ET AL !INT J CHEM KINET 37 !\Comment: WARNING' - equation: BZCOOH + CH3 => C6H5CHO + CH4 + OH # Reaction 10034 rate-constant: {A: 2.939e+11, b: 0.0, Ea: 9245.0} note: '\Author: WARNING !\Ref: BOUNACEUR ET AL !INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2O + H <=> C6H5CHO + H2 # Reaction 10035 rate-constant: {A: 1.33e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 !\Comment: WARNING - equation: C6H5CH2O + O <=> C6H5CHO + OH # Reaction 10036 rate-constant: {A: 6.67e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 !\Comment: WARNING' - equation: C6H5CH2O + OH <=> C6H5CHO + H2O # Reaction 10037 rate-constant: {A: 3.33e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 !\Comment: WARNING' - equation: C6H5CH2O + O2 <=> C6H5CHO + HO2 # Reaction 10038 rate-constant: {A: 6.0e+10, b: 0.0, Ea: 1600.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO <=> C6H5CO + H # Reaction 10039 rate-constant: {A: 4.0e+15, b: 0.0, Ea: 8.37e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: BZCOOH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H5CHO ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5 + HCO <=> C6H5CHO # Reaction 10040 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + O2 <=> C6H5CO + HO2 # Reaction 10041 rate-constant: {A: 6.02e+13, b: 0.0, Ea: 3.915e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+O2<=>CH3CO+HO2 2A_3.01E13 - equation: C6H5CHO + H <=> C6H5CO + H2 # Reaction 10042 rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+H<=>CH3CO+H2' - equation: C6H5CHO + O <=> C6H5CO + OH # Reaction 10043 rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+O<=>CH3CO+OH' - equation: C6H5CHO + OH <=> C6H5CO + H2O # Reaction 10044 rate-constant: {A: 3.37e+12, b: 0.0, Ea: -619.0} note: '\Author: WARNING !\Ref: !BASEMECH !\Comment: ANALOGY TO CH3CHO+OH<=>CH3CO+H2O' - equation: C6H5CHO + HO2 <=> C6H5CO + H2O2 # Reaction 10045 rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} note: '\Author: WARNING !\Ref: !BASEMECH !\Comment: ANALOGY TO CH3CHO+HO2<=>CH3CO+H2O2' - equation: C6H5CHO + CH3 <=> C6H5CO + CH4 # Reaction 10046 rate-constant: {A: 1.0e-06, b: 5.6, Ea: 1500.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: 0.5A_2E-6' - equation: C6H5CHO + C2H5 <=> C6H5CO + C2H6 # Reaction 10047 rate-constant: {A: 1.3e+12, b: 0.0, Ea: 7500.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C3H5-A <=> C6H5CO + C3H6 # Reaction 10048 rate-constant: {A: 1.3e+12, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C4H5-I <=> C6H5CO + C4H6 # Reaction 10049 rate-constant: {A: 1.3e+12, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C4H5-N <=> C6H5CO + C4H6 # Reaction 10050 rate-constant: {A: 1.3e+12, b: 0.0, Ea: 7500.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C5H5 <=> C6H5CO + C5H6 # Reaction 10051 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C6H5 <=> C6H5CO + C6H6 # Reaction 10052 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C6H5CH2 <=> C6H5CO + C6H5CH3 # Reaction 10053 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + C6H5O <=> C6H5CO + C6H5OH # Reaction 10054 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + OC6H4CH3 <=> C6H5CO + HOC6H4CH3 # Reaction 10055 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + HOC6H4CH2 <=> C6H5CO + HOC6H4CH3 # Reaction 10056 rate-constant: {A: 1.3e+11, b: 0.0, Ea: 1.15e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHO + H <=> C6H6 + HCO # Reaction 10057 rate-constant: {A: 5.8e+13, b: 0.0, Ea: 8100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5 + CH2O <=> C6H5CHO + H # Reaction 10058 rate-constant: {A: 2.91e+04, b: 2.09, Ea: -411.0} note: '\Author: KPS !\Ref: ADDED FROM MEHL AROMATIC ON 06 / 08 / 2014 !\Comment: WAS MISSING FROM ARAMCO MECHANISM WARNING' - equation: C6H5CHO + OH <=> C6H5 + HOCHO # Reaction 10059 rate-constant: {A: 3.0e+15, b: -1.076, Ea: 0.0} note: '\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+OH<=>CH3+HOCHO' - equation: C6H5 + CO <=> C6H5CO # Reaction 10060 rate-constant: {A: 1.7e+12, b: 0.63, Ea: 1.69e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: OC6H4CH3 + H <=> HOC6H4CH3 # Reaction 10061 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H5CHO ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: HOC6H4CH3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: UNIMOL ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CH2 + H <=> HOC6H4CH3 # Reaction 10062 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H4CH3 + OH <=> HOC6H4CH3 # Reaction 10063 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !SAKAI ET AL. PCI 2009 32 !\Comment: WARNING' - equation: HOC6H4CH3 + O2 <=> OC6H4CH3 + HO2 # Reaction 10064 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3.89e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CH3 + H <=> OC6H4CH3 + H2 # Reaction 10065 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 1.24e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + O <=> OC6H4CH3 + OH # Reaction 10066 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 2900.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + OH <=> OC6H4CH3 + H2O # Reaction 10067 rate-constant: {A: 1.4e+08, b: 1.4, Ea: -960.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + HO2 <=> OC6H4CH3 + H2O2 # Reaction 10068 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + CH3 <=> OC6H4CH3 + CH4 # Reaction 10069 rate-constant: {A: 1.8e+11, b: 0.0, Ea: 7700.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H5 <=> OC6H4CH3 + C6H6 # Reaction 10070 rate-constant: {A: 4.9e+12, b: 0.0, Ea: 4400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C5H5 <=> OC6H4CH3 + C5H6 # Reaction 10071 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C3H5-A <=> OC6H4CH3 + C3H6 # Reaction 10072 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C4H5-I <=> OC6H4CH3 + C4H6 # Reaction 10073 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C4H5-N <=> OC6H4CH3 + C4H6 # Reaction 10074 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H5O <=> OC6H4CH3 + C6H5OH # Reaction 10075 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 9400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H4CH3 <=> OC6H4CH3 + C6H5CH3 # Reaction 10076 rate-constant: {A: 7.9e+13, b: 0.0, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + O2 <=> HOC6H4CH2 + HO2 # Reaction 10077 rate-constant: {A: 2.18e+07, b: 2.5, Ea: 4.6045e+04} note: '\Author: WARNING !\Ref: OEHSCHLAGER C&F(2006)195-208 !\Comment: !MM' - equation: HOC6H4CH3 + H <=> HOC6H4CH2 + H2 # Reaction 10078 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 8400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + O <=> HOC6H4CH2 + OH # Reaction 10079 rate-constant: {A: 6.3e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + OH <=> HOC6H4CH2 + H2O # Reaction 10080 rate-constant: {A: 5.2e+09, b: 1.0, Ea: 870.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + HO2 <=> HOC6H4CH2 + H2O2 # Reaction 10081 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.4e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + CH3 <=> HOC6H4CH2 + CH4 # Reaction 10082 rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C3H5-A <=> HOC6H4CH2 + C3H6 # Reaction 10083 rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C3H3 <=> HOC6H4CH2 + C3H4-P # Reaction 10084 rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C4H5-I <=> HOC6H4CH2 + C4H6 # Reaction 10085 rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C4H5-N <=> HOC6H4CH2 + C4H6 # Reaction 10086 rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C5H5 <=> HOC6H4CH2 + C5H6 # Reaction 10087 rate-constant: {A: 1.6e+11, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H5 <=> HOC6H4CH2 + C6H6 # Reaction 10088 rate-constant: {A: 7.9e+13, b: 0.0, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H5O <=> HOC6H4CH2 + C6H5OH # Reaction 10089 rate-constant: {A: 1.6e+11, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + OC6H4CH3 <=> HOC6H4CH2 + HOC6H4CH3 # Reaction 10090 rate-constant: {A: 1.6e+11, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H5CH2OO <=> HOC6H4CH2 + BZCOOH # Reaction 10091 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 1.4e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + C6H5CH2O <=> HOC6H4CH2 + C6H5CH2OH # Reaction 10092 rate-constant: {A: 1.6e+11, b: 0.0, Ea: 1.11e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH3 + H <=> C6H5OH + CH3 # Reaction 10093 rate-constant: {A: 5.8e+13, b: 0.0, Ea: 8100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: OC6H4CH3 => C6H6 + CO + H # Reaction 10094 rate-constant: {A: 7.6e+11, b: 0.0, Ea: 4.38e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CH2 + HO2 <=> HOC6H4CH2O + OH # Reaction 10095 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: MODIFIED BY MEHL - equation: OC6H4CH3 + HO2 <=> OCH3C6H4O + OH # Reaction 10096 rate-constant: {A: 8.21e+04, b: 2.2, Ea: -5130.0} note: '\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING' - equation: OCH3C6H4O <=> C5H4O + CH3CO # Reaction 10097 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 3.5e+04} note: '\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING' - equation: OCH3C6H4O <=> O-C6H4O2 + CH3 # Reaction 10098 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2.5e+04} note: '\Author: WARNING !\Ref: !MM ADDED IN ANALOGY TO C6H5O+HO2 !\Comment: WARNING' - equation: HOC6H4CH2 + CH3 <=> C6H5OH + C2H4 # Reaction 10099 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CH2 + O2 <=> HOC6H4CH2OO # Reaction 10100 rate-constant: {A: 4.6e+11, b: 0.0, Ea: -380.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CH2 + O2 <=> HOC6H4CH2O + O # Reaction 10101 rate-constant: {A: 6.3e+12, b: 0.0, Ea: 4.0e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH2OO <=> HOC6H4CHO + OH # Reaction 10102 rate-constant: {A: 3.4e+09, b: 1.0, Ea: 3.75e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CH2O <=> HOC6H4CHO + H # Reaction 10103 rate-constant: {A: 1.99e+13, b: 0.0, Ea: 1.8728e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !SAKAI,HPLIMIT' - equation: HOC6H4CH2O <=> C6H4OH + CH2O # Reaction 10104 rate-constant: {A: 8.55e+13, b: 0.0, Ea: 2.6017e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !SAKAI,HPLIMIT' - equation: HOC6H4CH2O + O2 <=> HOC6H4CHO + HO2 # Reaction 10105 rate-constant: {A: 6.0e+10, b: 0.0, Ea: 1600.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>RH+RH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CH2O + OH <=> HOC6H4CH2OOH # Reaction 10106 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: HOC6H4CH2 + HO2 <=> HOC6H4CH2OOH # Reaction 10107 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CHO + H <=> HOC6H4CO + H2 # Reaction 10108 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3200.0} note: |- =========================================================================================================== \SUBSPECIES: HOC6H4CHO =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: HOC6H4CHO + O <=> HOC6H4CO + OH # Reaction 10109 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 1800.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CHO + OH <=> HOC6H4CO + H2O # Reaction 10110 rate-constant: {A: 7.8e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CHO + HO2 <=> HOC6H4CO + H2O2 # Reaction 10111 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.1e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CHO + CH3 <=> HOC6H4CO + CH4 # Reaction 10112 rate-constant: {A: 2.0e-06, b: 5.6, Ea: 1500.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: HOC6H4CO <=> C6H5O + CO # Reaction 10113 rate-constant: {A: 4.0e+14, b: 0.0, Ea: 2.95e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ALPHA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5CH2O + H <=> C6H5CH2OH # Reaction 10114 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- =========================================================================================================== \ENDSUBSPECIES: HOC6H4CHO =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: HOC6H4CH3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H5CH2OH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: UNIMOL ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: MM TEST - equation: C6H5CH2OH <=> C6H5CH2 + OH # Reaction 10115 rate-constant: {A: 2.084e+18, b: -0.615, Ea: 9.25406e+04} note: '\Author: \REF !\Ref: WARNING !\Comment: ANALOGY TO REVERSE REACTION OF CH3OH<=>CH3+OH HL FROM BASEMECH' - equation: C6H5CH2OH + O2 <=> C6H5CHOH + HO2 # Reaction 10116 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5.015e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH_R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: BASEMECH !\Comment: YJ ANALOGY TO C2H5OH+O2<=>SC2H4OH+HO2 - equation: C6H5CH2OH + H <=> C6H5CHOH + H2 # Reaction 10117 rate-constant: {A: 8.0e+13, b: 0.0, Ea: 6400.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + O <=> C6H5CHOH + OH # Reaction 10118 rate-constant: {A: 4.2e+11, b: 0.0, Ea: -2000.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + OH <=> C6H5CHOH + H2O # Reaction 10119 rate-constant: {A: 3.9e+09, b: 1.0, Ea: -1100.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + HO2 <=> C6H5CHOH + H2O2 # Reaction 10120 rate-constant: {A: 2.7e+11, b: 0.0, Ea: 1.2e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + CH3 <=> C6H5CHOH + CH4 # Reaction 10121 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 9100.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C3H3 <=> C6H5CHOH + C3H4-P # Reaction 10122 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C3H5-A <=> C6H5CHOH + C3H6 # Reaction 10123 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C4H5-I <=> C6H5CHOH + C4H6 # Reaction 10124 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C4H5-N <=> C6H5CHOH + C4H6 # Reaction 10125 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C5H5 <=> C6H5CHOH + C5H6 # Reaction 10126 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 9100.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C6H5 <=> C6H5CHOH + C6H6 # Reaction 10127 rate-constant: {A: 5.2e+13, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C6H5O <=> C6H5CHOH + C6H5OH # Reaction 10128 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C6H5CH2 <=> C6H5CHOH + C6H5CH3 # Reaction 10129 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C6H4CH3 <=> C6H5CHOH + C6H5CH3 # Reaction 10130 rate-constant: {A: 5.2e+13, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + OC6H4CH3 <=> C6H5CHOH + HOC6H4CH3 # Reaction 10131 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + HOC6H4CH2 <=> C6H5CHOH + HOC6H4CH3 # Reaction 10132 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + C6H5CH2O <=> C6H5CHOH + C6H5CH2OH # Reaction 10133 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 9100.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CH2OH + O2 <=> C6H5CH2O + HO2 # Reaction 10134 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 5.634e+04} note: '\Author: WARNING !\Ref: !KUIWEN MOD 7 FROM BUTANOL ISOMERS MECHANISM !\Comment: WARNING' - equation: C6H5CHO + H <=> C6H5CHOH # Reaction 10135 rate-constant: {A: 1.336e+35, b: -6.616, Ea: 2.05917e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: YJZ !\Ref: WARNING !\Comment: WARNING - equation: C6H5CH2OH + H <=> C6H6 + CH2OH # Reaction 10136 rate-constant: {A: 5.8e+13, b: 0.0, Ea: 8100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5C2H5 <=> C6H5CH2 + CH3 # Reaction 10137 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 7.23e+90, b: -22.1, Ea: 1.16e+05} - {P: 0.197 atm, A: 1.16e+77, b: -18.0, Ea: 1.09e+05} - {P: 1.0 atm, A: 6.41e+60, b: -13.2, Ea: 9.94e+04} - {P: 100.0 atm, A: 5.01e+26, b: -3.17, Ea: 7.86e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H5CH2OH ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H5C2H5 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING - equation: C6H5C2H5 <=> C6H5CHCH3 + H # Reaction 10138 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 3.13e+97, b: -24.2, Ea: 1.34e+05} - {P: 0.197 atm, A: 1.25e+82, b: -19.6, Ea: 1.27e+05} - {P: 1.0 atm, A: 3.95e+60, b: -13.3, Ea: 1.15e+05} - {P: 100.0 atm, A: 6.12e+16, b: -0.6, Ea: 8.94e+04} note: '\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING' - equation: C6H5C2H5 <=> C6H5CH2CH2 + H # Reaction 10139 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 1.28e+117, b: -30.0, Ea: 1.57e+05} - {P: 0.197 atm, A: 2.18e+101, b: -25.1, Ea: 1.52e+05} - {P: 1.0 atm, A: 4.77e+76, b: -17.8, Ea: 1.39e+05} - {P: 100.0 atm, A: 3.59e+17, b: -0.561, Ea: 1.05e+05} note: '\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING' - equation: C6H5C2H5 + H <=> C6H5CHCH3 + H2 # Reaction 10140 rate-constant: {A: 397.0, b: 3.44, Ea: 3120.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING - equation: C6H5C2H5 + OH <=> C6H5CHCH3 + H2O # Reaction 10141 rate-constant: {A: 5.17e+09, b: 1.0, Ea: 870.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5C2H5 + O2 <=> C6H5CHCH3 + HO2 # Reaction 10142 rate-constant: {A: 1.81e+12, b: 0.0, Ea: 3.974e+04} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5C2H5 + O <=> C6H5CHCH3 + OH # Reaction 10143 rate-constant: {A: 6.6e+05, b: 2.43, Ea: 1210.0} note: '\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + HO2 <=> C6H5CHCH3 + H2O2 # Reaction 10144 rate-constant: {A: 6800.0, b: 2.55, Ea: 1.0114e+04} note: '\Author: WARNING !\Ref: WALKER !\Comment: WARNING' - equation: C6H5C2H5 + CH3 <=> C6H5CHCH3 + CH4 # Reaction 10145 rate-constant: {A: 3.69, b: 3.31, Ea: 4002.0} note: '\Author: WARNING !\Ref: M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + C2H3 <=> C6H5CHCH3 + C2H4 # Reaction 10146 rate-constant: {A: 1000.0, b: 3.1, Ea: 8829.0} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C2H5 <=> C6H5CHCH3 + C2H6 # Reaction 10147 rate-constant: {A: 5.01e+10, b: 0.0, Ea: 1.04e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C3H5-A <=> C6H5CHCH3 + C3H6 # Reaction 10148 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C3H5-T <=> C6H5CHCH3 + C3H6 # Reaction 10149 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C3H5-S <=> C6H5CHCH3 + C3H6 # Reaction 10150 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C6H5 <=> C6H5CHCH3 + C6H6 # Reaction 10151 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C6H5CHCH3 <=> C6H5CHCH3 + C6H5C2H5 # Reaction 10152 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + CH3O <=> C6H5CHCH3 + CH3OH # Reaction 10153 rate-constant: {A: 40.0, b: 2.9, Ea: 8609.0} note: '\Author: WARNING !\Ref: M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + C4H5-I <=> C6H5CHCH3 + C4H6 # Reaction 10154 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H5 + C4H5-N <=> C6H5CHCH3 + C4H6 # Reaction 10155 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H5 + C5H5 <=> C6H5CHCH3 + C5H6 # Reaction 10156 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 9100.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H5 + C6H5O <=> C6H5CHCH3 + C6H5OH # Reaction 10157 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H5 + C6H5CH2 <=> C6H5CHCH3 + C6H5CH3 # Reaction 10158 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 1.62e+04} note: '\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + OC6H4CH3 <=> C6H5CHCH3 + HOC6H4CH3 # Reaction 10159 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H5 + HOC6H4CH2 <=> C6H5CHCH3 + HOC6H4CH3 # Reaction 10160 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 1.31e+04} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H5 + O2 <=> C6H5CH2CH2 + HO2 # Reaction 10161 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 5.229e+04} note: '\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + H <=> C6H5CH2CH2 + H2 # Reaction 10162 rate-constant: {A: 6.65e+05, b: 2.54, Ea: 6756.0} note: '\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + O <=> C6H5CH2CH2 + OH # Reaction 10163 rate-constant: {A: 9.8e+05, b: 2.43, Ea: 4750.0} note: '\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + OH <=> C6H5CH2CH2 + H2O # Reaction 10164 rate-constant: {A: 5.27e+09, b: 0.97, Ea: 1586.0} note: '\Author: WARNING !\Ref: ! !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + HO2 <=> C6H5CH2CH2 + H2O2 # Reaction 10165 rate-constant: {A: 2.38e+04, b: 2.55, Ea: 1.649e+04} note: '\Author: WARNING !\Ref: ! !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + CH3 <=> C6H5CH2CH2 + CH4 # Reaction 10166 rate-constant: {A: 0.4521, b: 3.65, Ea: 7154.0} note: '\Author: WARNING !\Ref: ! !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5C2H5 + C2H3 <=> C6H5CH2CH2 + C2H4 # Reaction 10167 rate-constant: {A: 600.0, b: 3.3, Ea: 1.0502e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C2H5 <=> C6H5CH2CH2 + C2H6 # Reaction 10168 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 1.23e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C3H5-A <=> C6H5CH2CH2 + C3H6 # Reaction 10169 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C3H5-T <=> C6H5CH2CH2 + C3H6 # Reaction 10170 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C3H5-S <=> C6H5CH2CH2 + C3H6 # Reaction 10171 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C6H5 <=> C6H5CH2CH2 + C6H6 # Reaction 10172 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C6H5CH2 <=> C6H5CH2CH2 + C6H5CH3 # Reaction 10173 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + C6H5CHCH3 <=> C6H5CH2CH2 + C6H5C2H5 # Reaction 10174 rate-constant: {A: 7.94e+11, b: 0.0, Ea: 2.05e+04} note: '\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING' - equation: C6H5C2H5 + CH3O <=> C6H5CH2CH2 + CH3OH # Reaction 10175 rate-constant: {A: 2.17e+11, b: 0.0, Ea: 6458.0} note: '\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING' - equation: C6H5CH2CH2 + O2 <=> C6H5CH2CH2OO # Reaction 10176 rate-constant: {A: 4.52e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING - equation: C6H5CHCH3 + O2 <=> C6H5CHOOCH3 # Reaction 10177 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 3000.0} note: '\Author: WARNING !\Ref: !Y. MURAKAMI, T. OGUCHI, K. HASHIMOTO, Y. NOSAKA, J. PHYS. CHEM. A 113(2009) 10652--10666. !\Comment: WARNING' - equation: C6H5CH2CH2OO <=> C6H5C2H3 + HO2 # Reaction 10178 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.6e+46, b: -10.5, Ea: 3.82e+04} - {P: 1.0 atm, A: 6.74e+21, b: -2.9, Ea: 3.12e+04} - {P: 10.0 atm, A: 9.35e+28, b: -4.52, Ea: 3.35e+04} - {P: 100.0 atm, A: 1.0e+10, b: 0.86, Ea: 2.76e+04} note: '\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING' - equation: C6H5CHOOCH3 <=> C6H5C2H3 + HO2 # Reaction 10179 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.02e+53, b: -12.9, Ea: 3.85e+04} - {P: 1.0 atm, A: 1.63e+40, b: -8.81, Ea: 3.53e+04} - {P: 10.0 atm, A: 9.42e+30, b: -5.63, Ea: 3.28e+04} - {P: 100.0 atm, A: 1.0e+11, b: 0.76, Ea: 2.72e+04} note: '\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING' - equation: C6H5CHOOCH3 <=> C6H5CHO + CH3O # Reaction 10180 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.77e+72, b: -21.5, Ea: 7.98e+04} - {P: 1.0 atm, A: 2.78e+84, b: -23.8, Ea: 8.62e+04} - {P: 10.0 atm, A: 7.19e+69, b: -18.4, Ea: 8.42e+04} note: '\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING' - equation: C6H5C2H5 + H <=> C6H6 + C2H5 # Reaction 10181 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5100.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5C2H3 + H <=> C6H5CH2CH2 # Reaction 10182 rate-constant: {A: 2.5e+11, b: 0.5, Ea: 2620.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING - equation: C2H4 + C6H5 <=> C6H5CH2CH2 # Reaction 10183 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5CHCH3 <=> C6H5C2H3 + H # Reaction 10184 rate-constant: {A: 3.16e+13, b: 0.0, Ea: 5.0669e+04} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5CHCH3 + O2 <=> C6H5C2H3 + HO2 # Reaction 10185 rate-constant: {A: 7.0e+11, b: 0.0, Ea: 1.5e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5CH2CH2 + O2 <=> C6H5C2H3 + HO2 # Reaction 10186 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5CHCH3 + HO2 => C6H5CHO + CH3 + OH # Reaction 10187 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5CH2CH2 + HO2 => C6H5CH2 + CH2O + OH # Reaction 10188 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C6H5C2H3 <=> C6H6 + C2H2 # Reaction 10189 rate-constant: {A: 1.58e+11, b: 0.0, Ea: 5.844e+04} note: |- =========================================================================================================== \SUBSPECIES: C6H5C2H3 =========================================================================================================== ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING - equation: C6H5CCH2 + H <=> C6H5C2H3 # Reaction 10190 rate-constant: {A: 1.11e+16, b: -0.817, Ea: 690.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5 + C2H3 <=> C6H5C2H3 # Reaction 10191 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C6H5C2H3 + O2 <=> C6H5CCH2 + HO2 # Reaction 10192 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.79e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING - equation: C6H5C2H3 + H <=> C6H5CCH2 + H2 # Reaction 10193 rate-constant: {A: 3.23e+07, b: 2.095, Ea: 1.5842e+04} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5C2H3 + OH <=> C6H5CCH2 + H2O # Reaction 10194 rate-constant: {A: 2.11e+13, b: 0.0, Ea: 4571.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5C2H3 + H <=> C6H5CHCH + H2 # Reaction 10195 rate-constant: {A: 5.07e+07, b: 1.93, Ea: 1.2951e+04} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5C2H3 + OH <=> C6H5CHCH + H2O # Reaction 10196 rate-constant: {A: 2.02e+13, b: 0.0, Ea: 5955.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5C2H3 + O <=> C6H5CHCH + OH # Reaction 10197 rate-constant: {A: 7.55e+06, b: 1.91, Ea: 3736.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5 + C2H4 <=> C6H5C2H3 + H # Reaction 10198 rate-constant: {A: 2.51e+12, b: 0.0, Ea: 6200.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING - equation: C6H5C2H3 + O <=> C6H5 + CH2CHO # Reaction 10199 rate-constant: {A: 3.5e+13, b: 0.0, Ea: 2832.0} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5CCH2 + O2 <=> C6H5O + CH2CO # Reaction 10200 rate-constant: {A: 1.88e+12, b: 0.0, Ea: 7469.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING - equation: C6H5 + C2H2 <=> C6H5CCH2 # Reaction 10201 rate-constant: {A: 1.1e+41, b: -8.61, Ea: 1.8152e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING - equation: C6H5 + C2H2 <=> C6H5CHCH # Reaction 10202 rate-constant: {A: 6.7e+34, b: -7.04, Ea: 1.0987e+04} note: '\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING' - equation: C6H5 + C2H2 <=> C6H5C2H + H # Reaction 10203 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 8.56e+17, b: -1.33, Ea: 1.27e+04} - {P: 1.0 atm, A: 1.1e+31, b: -4.83, Ea: 2.66e+04} - {P: 10.0 atm, A: 3.38e+33, b: -5.39, Ea: 3.27e+04} - {P: 100.0 atm, A: 1.13e+33, b: -5.11, Ea: 3.78e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H5CH2 + C6H5CH2 <=> C14H14 # Reaction 10204 rate-constant: {A: 1.23e+18, b: -1.26, Ea: 1560.62} note: |- =========================================================================================================== \ENDSUBSPECIES: C6H5C2H3 =========================================================================================================== ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H5C2H5 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C14H14 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: FRIDLYAND ET AL., JPCA, 2013 !\Comment: 10A-FACTOR_1.23E17 ANALOGY WITH ALLYL+ALLYL - equation: C14H13 + H <=> C14H14 # Reaction 10205 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C14H14 + H <=> C14H13 + H2 # Reaction 10206 rate-constant: {A: 5.02e+04, b: 2.5, Ea: -1670.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALLYLIC SECONDARY H ABSTRACTION FROM HENRY'S LECTURE - equation: C14H14 + O2 <=> C14H13 + HO2 # Reaction 10207 rate-constant: {A: 2.8e+12, b: 0.0, Ea: 3.5e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !OEHLSCHLAEGER2005' - equation: C14H14 + O <=> C14H13 + OH # Reaction 10208 rate-constant: {A: 7.96e+10, b: 0.7, Ea: 3110.0} note: "\\Author: WARNING !\\Ref: WARNING !\\Comment: ANALOGY TO ALLYLIC\ \ SECONDARY H ABSTRACTION FROM HENRY'S LECTURE" - equation: C14H14 + OH <=> C14H13 + H2O # Reaction 10209 rate-constant: {A: 3.17e+06, b: 2.0, Ea: -1430.0} note: "\\Author: WARNING !\\Ref: WARNING !\\Comment: ANALOGY TO ALLYLIC\ \ SECONDARY H ABSTRACTION FROM HENRY'S LECTURE" - equation: C14H14 + HO2 <=> C14H13 + H2O2 # Reaction 10210 rate-constant: {A: 6320.0, b: 2.6, Ea: 1.07e+04} note: "\\Author: WARNING !\\Ref: WARNING !\\Comment: ANALOGY TO ALLYLIC\ \ SECONDARY H ABSTRACTION FROM HENRY'S LECTURE" - equation: C14H14 + CH3 <=> C14H13 + CH4 # Reaction 10211 rate-constant: {A: 1.59e+12, b: 0.0, Ea: 6930.0} note: "\\Author: WARNING !\\Ref: WARNING !\\Comment: ANALOGY TO ALLYLIC\ \ SECONDARY H ABSTRACTION FROM HENRY'S LECTURE" - equation: C14H14 + C3H5-A <=> C14H13 + C3H6 # Reaction 10212 rate-constant: {A: 2.2e+12, b: 0.0, Ea: 9100.0} note: '\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING' - equation: C14H14 + C6H5CH2 <=> C14H13 + C6H5CH3 # Reaction 10213 rate-constant: {A: 2.2e+11, b: 0.0, Ea: 9100.0} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING' - equation: C14H14 + C6H5 <=> C14H13 + C6H6 # Reaction 10214 rate-constant: {A: 1.06e+14, b: 0.0, Ea: 9949.0} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !BOUNACEUR2005,TABLEV ESTIMATED AA' - equation: C14H14 + C6H5O <=> C14H13 + C6H5OH # Reaction 10215 rate-constant: {A: 5.43e+12, b: 0.0, Ea: 2.0923e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C6H5CH3+C6H5O' - equation: C14H13 <=> C14H12 + H # Reaction 10216 rate-constant: {A: 7.9e+15, b: 0.0, Ea: 5.1864e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING - equation: C14H13 + O2 <=> C14H13OO # Reaction 10217 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: C14H13 + O2 <=> C6H5CHO + C6H5CH2O # Reaction 10218 rate-constant: {A: 3.94e+50, b: -11.5, Ea: 4.225e+04} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !C2H5+O2,A-FACTOR*(4 / 5)' - equation: C14H13OO <=> C14H12OOH # Reaction 10219 rate-constant: {A: 2.59e+12, b: 0.0, Ea: 2.1374e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RO2<=>QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: C14H12 + HO2 <=> C14H12OOH # Reaction 10220 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.053e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH<=>ALKENE_HO2 ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: C14H12OOH + O2 <=> C14H12O2H-1O2 # Reaction 10221 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: QOOH+O2<=>O2QOOH ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: C14H12O2H-1O2 <=> C14H11O-1O2H + OH # Reaction 10222 rate-constant: {A: 1.295e+12, b: 0.0, Ea: 1.8374e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: O2QOOH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: C14H11O-1O2H => C6H5CHO + C6H5CO + OH # Reaction 10223 rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.3e+04} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C14H13 + HO2 => C6H5CH2 + C6H5CHO + OH # Reaction 10224 rate-constant: {A: 1.92e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+HO2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H5+HO2 - equation: C14H13 + HO2 <=> C14H13OOH # Reaction 10225 rate-constant: {A: 1.44e+32, b: -6.01, Ea: 6053.6} note: '\Author: WARNING !\Ref: ANALOGY TO C3H5-A+HO2<=>AC3H5OOH !\Comment: WARNING' - equation: C14H13 + HO2 <=> C14H13O + OH # Reaction 10226 rate-constant: {A: 1.64e+04, b: 2.74, Ea: 1144.4} note: '\Author: WARNING !\Ref: ANALOGY TO C3H5-A+HO2<=>C3H5O+OH FROM BASEMECH !\Comment: WARNING' - equation: C14H13 + HO2 <=> C14H12O + H2O # Reaction 10227 rate-constant: {A: 5.07e-05, b: 4.59, Ea: 927.5} note: '\Author: WARNING !\Ref: ANALOGY TO C3H5-A+HO2<=>C2H3CHO+H2O FROM BASEMECH !\Comment: WARNING' - equation: C14H13O + OH <=> C14H13OOH # Reaction 10228 rate-constant: {A: 5.651e+20, b: -2.417, Ea: 3153.3} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: KHP_HOMOLYTIC_FISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: ANALOGY TO REVERSED REACTION OF AC3H5OOH<=>C3H5O+OH FROM BASEMECH !\Comment: WARNING - equation: C14H12O + H2O <=> C14H13OOH # Reaction 10229 rate-constant: {A: 5.44e+09, b: 0.473, Ea: 1.09e+05} note: '\Author: WARNING !\Ref: ANALOGY TO REVERSED REACTION OF AC3H5OOH<=>C2H3CHO+H2O FROM BASEMECH !\Comment: WARNING' - equation: C14H13OOH + C6H5CH2 <=> C14H13OO + C6H5CH3 # Reaction 10230 rate-constant: {A: 1.44e+10, b: 0.0, Ea: 1.77e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING - equation: C14H13OO + HO2 <=> C14H13OOH + O2 # Reaction 10231 rate-constant: {A: 1.75e+10, b: 0.0, Ea: -3275.0} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: !C7H15O2-1+HO2<=>C7H15O2H-1+O2' - equation: C14H13OO + H2O2 <=> C14H13OOH + HO2 # Reaction 10232 rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: H2O2+C7H15O2-1<=>HO2+C7H15O2H-1' - equation: C6H5CH2 + C6H5CHO <=> C14H13O # Reaction 10233 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 1.29e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: !C7H15O-4<=>NC3H7CHO+NC3H7 - equation: C14H12 + O2 <=> C14H11 + HO2 # Reaction 10234 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.82e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H4+O2<=>C2H3+HO2 - equation: C14H12 + H <=> C14H11 + H2 # Reaction 10235 rate-constant: {A: 8.42e-03, b: 4.62, Ea: 2583.0} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H4+H<=>C2H3+H2' - equation: C14H12 + OH <=> C14H11 + H2O # Reaction 10236 rate-constant: {A: 2.02e+13, b: 0.0, Ea: 5955.0} note: '\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H4+OH<=>C2H3+H2O' - equation: C14H12 + O <=> C14H11 + OH # Reaction 10237 rate-constant: {A: 4.2e+11, b: 0.0, Ea: -1940.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C14H12 + HO2 <=> C14H11 + H2O2 # Reaction 10238 rate-constant: {A: 2.7e+11, b: 0.0, Ea: 1.164e+04} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C14H12 + CH3 <=> C14H11 + CH4 # Reaction 10239 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 8827.0} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C14H12 + C3H5-A <=> C14H11 + C3H6 # Reaction 10240 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 8827.0} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C14H12 + C6H5O <=> C14H11 + C6H5OH # Reaction 10241 rate-constant: {A: 5.43e+12, b: 0.0, Ea: 2.0923e+04} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C14H12 + C6H5CH2 <=> C14H11 + C6H5CH3 # Reaction 10242 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 8827.0} note: '\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING' - equation: C14H12 + O <=> C6H5CO + C6H5CH2 # Reaction 10243 rate-constant: {A: 7950.0, b: 1.66, Ea: 657.4} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONO ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING - equation: C14H11 => C6H5 + C2H + C6H5 # Reaction 10244 rate-constant: {A: 1.074e+25, b: -2.217, Ea: 8.84746e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING - equation: C14H11 + O2 <=> C6H5CO + C6H5CHO # Reaction 10245 rate-constant: {A: 1.7e+29, b: -5.31, Ea: 6500.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H3+O2<=>CH2O+HCO - equation: C5H5 + CH3 <=> C5H5CH3 # Reaction 10246 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.66e+109, b: -29.182, Ea: 4.19e+04} - {P: 1.0 atm, A: 2.46e+105, b: -27.028, Ea: 4.7902e+04} - {P: 10.0 atm, A: 1.65e+94, b: -23.472, Ea: 4.5093e+04} - {P: 100.0 atm, A: 5.66e+69, b: -16.254, Ea: 3.2127e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C14H14 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C5H5CH3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C5H5CH3 <=> C5H5CH3-1 # Reaction 10247 rate-constant: {A: 2.34e+08, b: 1.2, Ea: 2.48e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 <=> C5H5CH3-2 # Reaction 10248 rate-constant: {A: 5.51e+06, b: 2.1, Ea: 2.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 <=> C5H4CH3 + H # Reaction 10249 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.29e+79, b: -20.731, Ea: 9.5033e+04} - {P: 1.0 atm, A: 7.35e+96, b: -24.412, Ea: 1.16183e+05} - {P: 10.0 atm, A: 1.68e+97, b: -23.987, Ea: 1.22273e+05} - {P: 100.0 atm, A: 2.87e+86, b: -20.509, Ea: 1.20231e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 <=> C5H4CH3 + H # Reaction 10250 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.29e+79, b: -20.731, Ea: 9.5033e+04} - {P: 1.0 atm, A: 7.35e+96, b: -24.412, Ea: 1.16183e+05} - {P: 10.0 atm, A: 1.68e+97, b: -23.987, Ea: 1.22273e+05} - {P: 100.0 atm, A: 2.87e+86, b: -20.509, Ea: 1.20231e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 <=> C5H4CH3 + H # Reaction 10251 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.29e+79, b: -20.731, Ea: 9.5033e+04} - {P: 1.0 atm, A: 7.35e+96, b: -24.412, Ea: 1.16183e+05} - {P: 10.0 atm, A: 1.68e+97, b: -23.987, Ea: 1.22273e+05} - {P: 100.0 atm, A: 2.87e+86, b: -20.509, Ea: 1.20231e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 <=> C5H5CH2-1 + H # Reaction 10252 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.42e+77, b: -20.516, Ea: 9.4447e+04} - {P: 1.0 atm, A: 2.15e+96, b: -24.548, Ea: 1.16868e+05} - {P: 10.0 atm, A: 1.32e+98, b: -24.509, Ea: 1.24098e+05} - {P: 100.0 atm, A: 1.9e+86, b: -20.703, Ea: 1.2156e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 <=> C5H5CH2-2 + H # Reaction 10253 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.87e+97, b: -26.826, Ea: 1.07563e+05} - {P: 1.0 atm, A: 2.5e+100, b: -25.948, Ea: 1.22058e+05} - {P: 10.0 atm, A: 2.0e+103, b: -26.137, Ea: 1.3063e+05} - {P: 100.0 atm, A: 4.3e+93, b: -22.869, Ea: 1.30319e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 <=> C5H5CH2 + H # Reaction 10254 type: pressure-dependent-Arrhenius rate-constants: - {P: 1.0 atm, A: 1.7e+110, b: -29.741, Ea: 1.35237e+05} - {P: 10.0 atm, A: 1.3e+116, b: -30.383, Ea: 1.47457e+05} - {P: 100.0 atm, A: 9.42e+113, b: -28.918, Ea: 1.54867e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 <=> FULVENE + H2 # Reaction 10255 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.11e+76, b: -21.499, Ea: 9.6689e+04} - {P: 1.0 atm, A: 7.75e+93, b: -25.069, Ea: 1.18634e+05} - {P: 10.0 atm, A: 3.4e+96, b: -25.228, Ea: 1.2685e+05} - {P: 100.0 atm, A: 8.31e+83, b: -21.161, Ea: 1.24263e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 <=> FULVENE + H2 # Reaction 10256 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.11e+76, b: -21.499, Ea: 9.6689e+04} - {P: 1.0 atm, A: 7.75e+93, b: -25.069, Ea: 1.18634e+05} - {P: 10.0 atm, A: 3.4e+96, b: -25.228, Ea: 1.2685e+05} - {P: 100.0 atm, A: 8.31e+83, b: -21.161, Ea: 1.24263e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 <=> FULVENE + H2 # Reaction 10257 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.11e+76, b: -21.499, Ea: 9.6689e+04} - {P: 1.0 atm, A: 7.75e+93, b: -25.069, Ea: 1.18634e+05} - {P: 10.0 atm, A: 3.4e+96, b: -25.228, Ea: 1.2685e+05} - {P: 100.0 atm, A: 8.31e+83, b: -21.161, Ea: 1.24263e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + O2 <=> C5H5CH2 + HO2 # Reaction 10258 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 5.6974e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + H <=> C5H5CH2 + H2 # Reaction 10259 rate-constant: {A: 1.62e+05, b: 2.666, Ea: 7645.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + O <=> C5H5CH2 + OH # Reaction 10260 rate-constant: {A: 4.31e+07, b: 1.858, Ea: 5275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + OH <=> C5H5CH2 + H2O # Reaction 10261 rate-constant: {A: 2.01e+06, b: 2.11, Ea: 1367.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + HO2 <=> C5H5CH2 + H2O2 # Reaction 10262 rate-constant: {A: 5.05, b: 3.777, Ea: 1.7524e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + CH3 <=> C5H5CH2 + CH4 # Reaction 10263 rate-constant: {A: 2.62, b: 3.494, Ea: 8599.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + CH3O2 <=> C5H5CH2 + CH3O2H # Reaction 10264 rate-constant: {A: 2.53, b: 3.777, Ea: 1.7524e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + C6H5O <=> C5H5CH2 + C6H5OH # Reaction 10265 rate-constant: {A: 5.61e+07, b: 2.0, Ea: 2.6419e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + O2 <=> C5H4CH3 + HO2 # Reaction 10266 rate-constant: {A: 1.22e+13, b: 0.0, Ea: 3.3074e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + H <=> C5H4CH3 + H2 # Reaction 10267 rate-constant: {A: 5.41e+04, b: 2.666, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + O <=> C5H4CH3 + OH # Reaction 10268 rate-constant: {A: 1.44e+07, b: 1.858, Ea: 2188.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + OH <=> C5H4CH3 + H2O # Reaction 10269 rate-constant: {A: 6.7e+05, b: 2.11, Ea: -1707.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + HO2 <=> C5H4CH3 + H2O2 # Reaction 10270 rate-constant: {A: 1.68, b: 3.777, Ea: 5632.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + CH3 <=> C5H4CH3 + CH4 # Reaction 10271 rate-constant: {A: 0.873, b: 3.494, Ea: 1504.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + CH3O2 <=> C5H4CH3 + CH3O2H # Reaction 10272 rate-constant: {A: 0.842, b: 3.777, Ea: 5632.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3 + C6H5O <=> C5H4CH3 + C6H5OH # Reaction 10273 rate-constant: {A: 1.16e+07, b: 2.0, Ea: 1.0799e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + O2 <=> C5H5CH2-1 + HO2 # Reaction 10274 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 3.5974e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + H <=> C5H5CH2-1 + H2 # Reaction 10275 rate-constant: {A: 1.62e+05, b: 2.666, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + O <=> C5H5CH2-1 + OH # Reaction 10276 rate-constant: {A: 4.31e+07, b: 1.858, Ea: 2563.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + OH <=> C5H5CH2-1 + H2O # Reaction 10277 rate-constant: {A: 2.01e+06, b: 2.11, Ea: -1334.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + HO2 <=> C5H5CH2-1 + H2O2 # Reaction 10278 rate-constant: {A: 5.05, b: 3.777, Ea: 7075.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + CH3 <=> C5H5CH2-1 + CH4 # Reaction 10279 rate-constant: {A: 2.62, b: 3.494, Ea: 2365.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + CH3O2 <=> C5H5CH2-1 + CH3O2H # Reaction 10280 rate-constant: {A: 2.53, b: 3.777, Ea: 7075.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + C6H5O <=> C5H5CH2-1 + C6H5OH # Reaction 10281 rate-constant: {A: 1.64e+06, b: 2.0, Ea: 1.2694e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + O2 <=> C5H4CH3 + HO2 # Reaction 10282 rate-constant: {A: 2.44e+13, b: 0.0, Ea: 3.5974e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + H <=> C5H4CH3 + H2 # Reaction 10283 rate-constant: {A: 1.08e+05, b: 2.666, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + O <=> C5H4CH3 + OH # Reaction 10284 rate-constant: {A: 2.87e+07, b: 1.858, Ea: 2563.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + OH <=> C5H4CH3 + H2O # Reaction 10285 rate-constant: {A: 1.34e+06, b: 2.11, Ea: -1334.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + HO2 <=> C5H4CH3 + H2O2 # Reaction 10286 rate-constant: {A: 3.37, b: 3.777, Ea: 7075.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + CH3 <=> C5H4CH3 + CH4 # Reaction 10287 rate-constant: {A: 1.75, b: 3.494, Ea: 2365.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + CH3O2 <=> C5H4CH3 + CH3O2H # Reaction 10288 rate-constant: {A: 1.68, b: 3.777, Ea: 7075.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-1 + C6H5O <=> C5H4CH3 + C6H5OH # Reaction 10289 rate-constant: {A: 1.1e+06, b: 2.0, Ea: 1.2694e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + O2 <=> C5H5CH2-2 + HO2 # Reaction 10290 rate-constant: {A: 2.7e+14, b: 0.0, Ea: 4.2174e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + H <=> C5H5CH2-2 + H2 # Reaction 10291 rate-constant: {A: 1.62e+05, b: 2.666, Ea: 1885.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + O <=> C5H5CH2-2 + OH # Reaction 10292 rate-constant: {A: 4.31e+07, b: 1.858, Ea: 3364.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + OH <=> C5H5CH2-2 + H2O # Reaction 10293 rate-constant: {A: 2.01e+06, b: 2.11, Ea: -536.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + HO2 <=> C5H5CH2-2 + H2O2 # Reaction 10294 rate-constant: {A: 5.05, b: 3.777, Ea: 1.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + CH3 <=> C5H5CH2-2 + CH4 # Reaction 10295 rate-constant: {A: 2.62, b: 3.494, Ea: 4205.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + CH3O2 <=> C5H5CH2-2 + CH3O2H # Reaction 10296 rate-constant: {A: 2.53, b: 3.777, Ea: 1.016e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + C6H5O <=> C5H5CH2-2 + C6H5OH # Reaction 10297 rate-constant: {A: 1.76e+06, b: 2.0, Ea: 1.6746e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + O2 <=> C5H4CH3 + HO2 # Reaction 10298 rate-constant: {A: 2.44e+13, b: 0.0, Ea: 3.6374e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + H <=> C5H4CH3 + H2 # Reaction 10299 rate-constant: {A: 1.08e+05, b: 2.666, Ea: 1400.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + O <=> C5H4CH3 + OH # Reaction 10300 rate-constant: {A: 2.87e+07, b: 1.858, Ea: 2602.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + OH <=> C5H4CH3 + H2O # Reaction 10301 rate-constant: {A: 1.34e+06, b: 2.11, Ea: -1295.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + HO2 <=> C5H4CH3 + H2O2 # Reaction 10302 rate-constant: {A: 3.37, b: 3.777, Ea: 7224.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + CH3 <=> C5H4CH3 + CH4 # Reaction 10303 rate-constant: {A: 1.75, b: 3.494, Ea: 2454.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + CH3O2 <=> C5H4CH3 + CH3O2H # Reaction 10304 rate-constant: {A: 1.68, b: 3.777, Ea: 7224.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH3-2 + C6H5O <=> C5H4CH3 + C6H5OH # Reaction 10305 rate-constant: {A: 7.33e+06, b: 2.0, Ea: 1.289e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + FULVENE <=> C5H5CH2 # Reaction 10306 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + FULVENE <=> C5H5CH2-1 # Reaction 10307 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + FULVENE <=> C5H5CH2-2 # Reaction 10308 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H4CH3 <=> FULVENE + H # Reaction 10309 rate-constant: {A: 5.96e+12, b: 0.0, Ea: 5.6888e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H4CH3 <=> C5H5CH2 # Reaction 10310 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5.04e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2 <=> CYC6H7 # Reaction 10311 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 1.74e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2-1 <=> CYC6H7 # Reaction 10312 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 7.34e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2-2 <=> CYC6H7 # Reaction 10313 rate-constant: {A: 5.7e+12, b: 0.0, Ea: 7.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2-2 <=> C5H5CH2-1 # Reaction 10314 rate-constant: {A: 3.7e+13, b: 0.0, Ea: 3.15e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2-1 <=> C5H5CH2 # Reaction 10315 rate-constant: {A: 7.4e+13, b: 0.0, Ea: 4.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + CH3 <=> C5H5CH2-1 + H # Reaction 10316 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 7.62e+13, b: -0.299, Ea: 1.1643e+04} - {P: 1.0 atm, A: 6.87e+27, b: -4.121, Ea: 2.4025e+04} - {P: 10.0 atm, A: 9.37e+43, b: -8.499, Ea: 3.9456e+04} - {P: 100.0 atm, A: 1.78e+45, b: -8.653, Ea: 4.6052e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + CH3 <=> C5H4CH3 + H # Reaction 10317 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.2e+16, b: -0.576, Ea: 1.087e+04} - {P: 1.0 atm, A: 4.6e+31, b: -4.843, Ea: 2.4755e+04} - {P: 10.0 atm, A: 4.34e+44, b: -8.33, Ea: 3.8025e+04} - {P: 100.0 atm, A: 1.35e+45, b: -8.266, Ea: 4.4134e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + CH3 <=> C5H5CH2-2 + H # Reaction 10318 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.38e+14, b: -0.41, Ea: 1.7047e+04} - {P: 1.0 atm, A: 1.29e+23, b: -2.805, Ea: 2.4722e+04} - {P: 10.0 atm, A: 5.79e+38, b: -7.078, Ea: 3.9068e+04} - {P: 100.0 atm, A: 5.58e+45, b: -8.84, Ea: 4.9395e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5 + CH3 <=> C5H5CH2 + H # Reaction 10319 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.42e+25, b: -3.525, Ea: 4.1061e+04} - {P: 1.0 atm, A: 4.5e+26, b: -3.713, Ea: 4.1625e+04} - {P: 10.0 atm, A: 1.4e+33, b: -5.498, Ea: 4.7166e+04} - {P: 100.0 atm, A: 2.81e+44, b: -8.54, Ea: 5.8595e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2 + O2 <=> FULVENE + HO2 # Reaction 10320 duplicate: true rate-constant: {A: 1.31e-09, b: 5.66, Ea: 6061.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H5CH2 + O2 <=> FULVENE + HO2 # Reaction 10321 duplicate: true rate-constant: {A: 8.05, b: 3.32, Ea: 1.2857e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H6 + CH3 <=> C5H5CH3 + H # Reaction 10322 rate-constant: {A: 6.31e+10, b: 0.0, Ea: 7492.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONH ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC MM 1988PER / RIC621 !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C9H7 + H <=> IND # Reaction 10323 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C5H5CH3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: IND ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: IND + O2 <=> C9H7 + HO2 # Reaction 10324 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.715e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: IND + HO2 <=> C9H7 + H2O2 # Reaction 10325 rate-constant: {A: 1.1e+04, b: 2.6, Ea: 1.29e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + OH <=> C9H7 + H2O # Reaction 10326 rate-constant: {A: 3.08e+06, b: 2.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + H <=> C9H7 + H2 # Reaction 10327 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2484.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + O <=> C9H7 + OH # Reaction 10328 rate-constant: {A: 4.8e+04, b: 2.71, Ea: 1100.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + C2H3 <=> C9H7 + C2H4 # Reaction 10329 rate-constant: {A: 0.12, b: 4.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + C6H5O <=> C9H7 + C6H5OH # Reaction 10330 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 8000.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + CH3 <=> C9H7 + CH4 # Reaction 10331 rate-constant: {A: 1190.0, b: 2.902, Ea: 6058.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IND + C6H5 <=> C9H7 + C6H6 # Reaction 10332 rate-constant: {A: 0.1, b: 4.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C9H7 + O <=> C9H6O + H # Reaction 10333 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C9H7 + O2 <=> C9H6O + OH # Reaction 10334 rate-constant: {A: 1.74e+07, b: 1.3, Ea: 1.76673e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C9H7 + HO2 => C9H6O + H + OH # Reaction 10335 rate-constant: {A: 1.24e+13, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C9H7 + OH => C9H6O + H2 # Reaction 10336 rate-constant: {A: 4.08e+12, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C9H6O => C-C6H4 + C2H2 + CO # Reaction 10337 rate-constant: {A: 3.37e+44, b: -8.0, Ea: 1.0867591e+05} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: IND + H <=> C3H3 + C6H6 # Reaction 10338 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC ! !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C3H3 + C4H4 <=> C6H5CH2 # Reaction 10339 rate-constant: {A: 6.53e+05, b: 1.28, Ea: -4610.0} note: '\AUTHOR: !\REF: !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !\COMMENT:' - equation: IND + H => C6H5 + 0.5 C3H4-A + 0.5 C3H4-P # Reaction 10340 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 3000.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: IND + OH => C6H5 + C2H4 + CO # Reaction 10341 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H9 + H <=> C10H10 # Reaction 10342 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: IND ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C10H10 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C10H10 + O2 <=> C10H9 + HO2 # Reaction 10343 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 3.715e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C10H10 + HO2 <=> C10H9 + H2O2 # Reaction 10344 rate-constant: {A: 1.1e+04, b: 2.6, Ea: 1.29e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + OH <=> C10H9 + H2O # Reaction 10345 rate-constant: {A: 3.08e+06, b: 2.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + H <=> C10H9 + H2 # Reaction 10346 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2484.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + O <=> C10H9 + OH # Reaction 10347 rate-constant: {A: 4.8e+04, b: 2.71, Ea: 1100.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + C2H3 <=> C10H9 + C2H4 # Reaction 10348 rate-constant: {A: 0.12, b: 4.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + C6H5O <=> C10H9 + C6H5OH # Reaction 10349 rate-constant: {A: 3.16e+11, b: 0.0, Ea: 8000.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + CH3 <=> C10H9 + CH4 # Reaction 10350 rate-constant: {A: 0.18, b: 4.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + C6H5 <=> C10H9 + C6H6 # Reaction 10351 rate-constant: {A: 0.1, b: 4.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + C5H5 <=> C10H9 + C5H6 # Reaction 10352 rate-constant: {A: 1.1e+11, b: 0.0, Ea: 5505.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H10 + C4H5-N <=> C10H9 + C4H6 # Reaction 10353 rate-constant: {A: 0.1, b: 4.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H9 <=> NAPH + H # Reaction 10354 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 3.9e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C10H10 + H <=> C4H5-N + C6H6 # Reaction 10355 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_ADDITIONMISC ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 - equation: C10H10 + OH <=> CH2CHCHCHO + C6H6 # Reaction 10356 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: C10H9 + HO2 => C6H5CHO + C3H3 + OH # Reaction 10357 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015' - equation: NAPH <=> NAPH- + H # Reaction 10358 rate-constant: {A: 8.6e+60, b: -12.48, Ea: 1.48076e+05} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C10H10 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: NAPH ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPH <=> NAPHV + H # Reaction 10359 rate-constant: {A: 8.6e+60, b: -12.48, Ea: 1.48076e+05} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + H <=> NAPH- + H2 # Reaction 10360 rate-constant: {A: 2.65e+08, b: 1.87, Ea: 1.709608e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH+R_ABSTRACTION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPH + OH <=> NAPH- + H2O # Reaction 10361 rate-constant: {A: 963.0, b: 3.02, Ea: 4373.8} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + C2H3 <=> NAPH- + C2H4 # Reaction 10362 rate-constant: {A: 0.408, b: 4.02, Ea: 8803.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + H <=> NAPHV + H2 # Reaction 10363 rate-constant: {A: 2.65e+08, b: 1.87, Ea: 1.709608e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + OH <=> NAPHV + H2O # Reaction 10364 rate-constant: {A: 963.0, b: 3.02, Ea: 4373.8} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + C2H3 <=> NAPHV + C2H4 # Reaction 10365 rate-constant: {A: 0.408, b: 4.02, Ea: 8803.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPHV + O2 <=> NAPHO + O # Reaction 10366 rate-constant: {A: 8.57e+20, b: -2.27, Ea: 7189.29} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O2<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPH- + O2 <=> NAPHO + O # Reaction 10367 rate-constant: {A: 8.57e+20, b: -2.27, Ea: 7189.29} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPHV + O <=> NAPHO # Reaction 10368 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+O<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPH- + O <=> NAPHO # Reaction 10369 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH- + OH <=> NAPHO + H # Reaction 10370 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+OH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPHV + OH <=> NAPHO + H # Reaction 10371 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPHO <=> C9H7 + CO # Reaction 10372 rate-constant: {A: 2.9e+10, b: 0.0, Ea: 3.642447e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: RADICAL_BETA_SCISSION ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPHO + O => C9H6O + CO + H # Reaction 10373 rate-constant: {A: 1.68e+14, b: 0.0, Ea: 0.0} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: R+R<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPHO + O2 => C9H6O + CO + OH # Reaction 10374 rate-constant: {A: 6.51e+07, b: 1.3, Ea: 1.76673e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + C3H3 => FLUORENE + H # Reaction 10375 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 2.3e+04} note: |- ___________________________________________________________________________________________________________ \REACTIONCLASS: AROMATIC_GROWTH ___________________________________________________________________________________________________________ \Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT - equation: NAPH + C5H5 => C14H10 + CH3 # Reaction 10376 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 2.3e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: NAPH + C6H5 => C16H10 + H + H2 # Reaction 10377 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1.0e+04} note: '\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT' - equation: XC6D2 <=> BC5H9-C + CH3 # Reaction 10378 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.0e+78, b: -18.7, Ea: 1.3e+05} - {P: 0.01 atm, A: 7.5e+59, b: -13.6, Ea: 1.1329e+05} - {P: 0.1 atm, A: 2.4e+77, b: -17.9, Ea: 1.32e+05} - {P: 0.1 atm, A: 8.0e+60, b: -13.7, Ea: 1.1489e+05} - {P: 1.0 atm, A: 2.0e+76, b: -17.2, Ea: 1.34e+05} - {P: 1.0 atm, A: 2.8e+55, b: -11.8, Ea: 1.1384e+05} - {P: 10.0 atm, A: 3.212e+72, b: -15.8, Ea: 1.36e+05} - {P: 10.0 atm, A: 4.06e+47, b: -9.27, Ea: 1.1151e+05} - {P: 100.0 atm, A: 8.6e+64, b: -13.4, Ea: 1.35e+05} - {P: 100.0 atm, A: 2.89e+39, b: -6.7, Ea: 1.0874e+05} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: NAPH ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: AROMATIC ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: TME ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: SN WARNING !\Ref: WARNING !\Comment: 4*APROPENE ANALOGYWARNING - equation: XC6D2 <=> XC6D1-3 + H # Reaction 10379 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.6e+75, b: -17.6, Ea: 1.2e+05} - {P: 0.01 atm, A: 1.2e+55, b: -12.3, Ea: 1.012e+05} - {P: 0.1 atm, A: 7.0e+70, b: -16.0, Ea: 1.2e+05} - {P: 0.1 atm, A: 5.4e+43, b: -8.87, Ea: 9.6365e+04} - {P: 1.0 atm, A: 4.0e+71, b: -15.9, Ea: 1.2486e+05} - {P: 1.0 atm, A: 2.4e+43, b: -8.51, Ea: 9.8004e+04} - {P: 10.0 atm, A: 2.5e+66, b: -14.2, Ea: 1.25e+05} - {P: 10.0 atm, A: 1.8e+36, b: -6.26, Ea: 9.5644e+04} - {P: 100.0 atm, A: 3.2e+57, b: -11.5, Ea: 1.22e+05} - {P: 100.0 atm, A: 1.7e+29, b: -4.06, Ea: 9.3114e+04} note: '\Author: SN WARNING !\Ref: PROPENE *4 YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING' - equation: B12DE3M + CH3 <=> XC6D1-3 # Reaction 10380 rate-constant: {A: 2500.0, b: 2.48, Ea: 5730.0} note: '\Author: SN !\Ref: AC5H10 !\Comment: WARNING' - equation: XC6-2 <=> XC6D2 + H # Reaction 10381 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.1e+48, b: -11.66, Ea: 4.39e+04} - {P: 0.1 atm, A: 3.5e+39, b: -8.64, Ea: 4.249e+04} - {P: 1.0 atm, A: 4.7e+29, b: -5.3, Ea: 4.03e+04} - {P: 10.0 atm, A: 5.2e+22, b: -2.98, Ea: 3.866e+04} - {P: 100.0 atm, A: 1.18e+18, b: -1.45, Ea: 3.751e+04} - {P: 1000.0 atm, A: 1.2e+14, b: -0.16, Ea: 3.639e+04} note: '\Author: SN !\Ref: 2*BC5H10 RATE, BC5H11<=>BC5H10+H !\Comment: WARNING' - equation: XC6-1 <=> C3H6 + IC3H7 # Reaction 10382 rate-constant: {A: 1.33e+16, b: -0.77, Ea: 3.066e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: XC6-2 <=> XC6-1 # Reaction 10383 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.68e+14, b: -2.27, Ea: 3.086e+04} - {P: 0.1 atm, A: 2.45e+08, b: 0.1, Ea: 3.071e+04} - {P: 1.0 atm, A: 0.979, b: 3.1, Ea: 2.94e+04} - {P: 10.0 atm, A: 2.72e-03, b: 4.1, Ea: 2.939e+04} - {P: 100.0 atm, A: 2.58e-03, b: 4.24, Ea: 2.992e+04} - {P: 1000.0 atm, A: 4.17e-05, b: 4.89, Ea: 2.97e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 <=> XC6D13-1AR + H # Reaction 10384 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.16e+74, b: -17.61, Ea: 1.2037e+05} - {P: 0.01 atm, A: 2.98e+54, b: -12.32, Ea: 1.012e+05} - {P: 0.1 atm, A: 1.73e+70, b: -16.01, Ea: 1.1951e+05} - {P: 0.1 atm, A: 1.38e+43, b: -8.87, Ea: 9.6365e+04} - {P: 1.0 atm, A: 1.08e+71, b: -15.91, Ea: 1.2486e+05} - {P: 1.0 atm, A: 6.28e+42, b: -8.51, Ea: 9.8004e+04} - {P: 10.0 atm, A: 6.4e+65, b: -14.219, Ea: 1.2498e+05} - {P: 10.0 atm, A: 4.73e+35, b: -6.26, Ea: 9.5644e+04} - {P: 100.0 atm, A: 8.05e+56, b: -11.52, Ea: 1.2182e+05} - {P: 100.0 atm, A: 4.35e+28, b: -4.06, Ea: 9.3114e+04} note: '\Author: SN !WAGNON1@LLNL.GOV !AS C3H6=C3H5-A+H YE PROCI 35(2015) 223-230 !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 <=> C3H5-T + C3H5-T # Reaction 10385 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.88e+78, b: -18.7, Ea: 1.3e+05} - {P: 0.01 atm, A: 1.69e+59, b: -13.6, Ea: 1.1329e+05} - {P: 0.1 atm, A: 8.73e+76, b: -17.9, Ea: 1.32e+05} - {P: 0.1 atm, A: 2.0e+60, b: -13.7, Ea: 1.1489e+05} - {P: 1.0 atm, A: 5.8e+75, b: -17.2, Ea: 1.34e+05} - {P: 1.0 atm, A: 6.7e+54, b: -11.8, Ea: 1.1384e+05} - {P: 10.0 atm, A: 8.12e+71, b: -15.8, Ea: 1.36e+05} - {P: 10.0 atm, A: 1.06e+47, b: -9.27, Ea: 1.1151e+05} - {P: 100.0 atm, A: 2.15e+64, b: -13.4, Ea: 1.35e+05} - {P: 100.0 atm, A: 7.29e+38, b: -6.7, Ea: 1.0874e+05} note: '\Author: SN WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-3 <=> XC6D13 + H # Reaction 10386 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.38e+68, b: -16.66, Ea: 7.061e+04} - {P: 0.01 atm, A: 4.87e+41, b: -9.36, Ea: 5.493e+04} - {P: 0.1 atm, A: 2.04e+65, b: -15.47, Ea: 7.185e+04} - {P: 0.1 atm, A: 2.09e+35, b: -7.16, Ea: 5.367e+04} - {P: 1.0 atm, A: 1.25e+62, b: -14.2, Ea: 7.32e+04} - {P: 1.0 atm, A: 7.81e+29, b: -5.28, Ea: 5.26e+04} - {P: 10.0 atm, A: 1.06e+60, b: -13.27, Ea: 7.574e+04} - {P: 10.0 atm, A: 5.46e+24, b: -3.52, Ea: 5.155e+04} - {P: 100.0 atm, A: 1.33e+52, b: -10.75, Ea: 7.435e+04} - {P: 100.0 atm, A: 1.59e+19, b: -1.67, Ea: 5.022e+04} note: '\Author: SN !WAGNON1@LLNL.GOV !LI JPCA 121(2017) 7433-7445 C4H71-3=C4H6+H !\Ref: WARNING !\Comment: WARNING' - equation: XC6D1-4 <=> XC6D13 + H # Reaction 10387 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.57e+61, b: -15.34, Ea: 5.351e+04} - {P: 0.01 atm, A: 2.48e+31, b: -6.49, Ea: 3.863e+04} - {P: 0.1 atm, A: 2.61e+55, b: -13.05, Ea: 5.32e+04} - {P: 0.1 atm, A: 1.57e+29, b: -5.7, Ea: 3.829e+04} - {P: 1.0 atm, A: 1.85e+50, b: -11.21, Ea: 5.329e+04} - {P: 1.0 atm, A: 1.2e+24, b: -3.93, Ea: 3.729e+04} - {P: 10.0 atm, A: 5.76e+44, b: -9.32, Ea: 5.314e+04} - {P: 10.0 atm, A: 2.75e+19, b: -2.34, Ea: 3.636e+04} - {P: 100.0 atm, A: 1.91e+29, b: -4.64, Ea: 4.596e+04} - {P: 100.0 atm, A: 6.41e+20, b: -2.84, Ea: 3.654e+04} note: '\Author: SN !WAGNON1@LLNL.GOV ! !C4H71-4=C4H6+H LI JPCA 121(2017) 7433-7445 !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 + H <=> XC6D13-1AR + H2 # Reaction 10388 rate-constant: {A: 7.2e+05, b: 2.455, Ea: 4361.2} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 + CH3 <=> XC6D13-1AR + CH4 # Reaction 10389 rate-constant: {A: 110.0, b: 3.27, Ea: 6000.0} note: '\Author: SN !\Ref: PRIMARY ALLYLIC RATE !RULE !\Comment: WARNING' - equation: C3H5-T + C3H6 <=> XC6D1-4 # Reaction 10390 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M-3 + CH3 <=> XC6D13 # Reaction 10391 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M-3 <=> BUTA123TRIENE + CH3 # Reaction 10392 rate-constant: {A: 2.5e+10, b: 1.22866, Ea: 5.7e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: XC6D2 + H <=> BC5H10 + CH3 # Reaction 10393 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.0e+19, b: -1.71979462, Ea: 7303.58052} - {P: 0.1 atm, A: 1.25e+27, b: -3.85920702, Ea: 1.30947947e+04} - {P: 1.0 atm, A: 4.16e+31, b: -5.03135957, Ea: 1.83405586e+04} - {P: 10.0 atm, A: 4.3e+26, b: -3.39703976, Ea: 1.94913021e+04} - {P: 100.0 atm, A: 1.0e+11, b: 1.3035533, Ea: 1.50855325e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2MJ <=> C5H6 + H # Reaction 10394 rate-constant: {A: 4.0e+11, b: 0.0, Ea: 2.1e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: B12DE3M + H <=> BC5H9-C # Reaction 10395 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 6.44e+102, b: -27.51, Ea: 5.1768e+04} - {P: 0.001 atm, A: 1.1e+54, b: -14.29, Ea: 1.0809e+04} - {P: 0.039 atm, A: 1.55e+53, b: -13.1, Ea: 1.4472e+04} - {P: 0.039 atm, A: 9.88e+44, b: -11.21, Ea: 8212.0} - {P: 1.0 atm, A: 1.9e+53, b: -12.59, Ea: 1.6726e+04} - {P: 1.0 atm, A: 2.82e+40, b: -9.42, Ea: 7850.0} - {P: 10.0 atm, A: 7.96e+51, b: -11.82, Ea: 1.8286e+04} - {P: 10.0 atm, A: 2.6e+35, b: -7.57, Ea: 7147.0} - {P: 100.0 atm, A: 4.22e+52, b: -11.64, Ea: 2.2262e+04} - {P: 100.0 atm, A: 9.88e+29, b: -5.53, Ea: 6581.0} note: '\Author: SN C3H4-A+H=C3H5-T !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: XC6D13 + H <=> C3H5-T + C3H6 # Reaction 10396 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.8e+22, b: -2.339, Ea: 1.0878e+04} - {P: 0.001 atm, A: 2.2e+40, b: -7.801, Ea: 2.1077e+04} - {P: 0.01 atm, A: 1.26e+24, b: -2.862, Ea: 1.2347e+04} - {P: 0.01 atm, A: 6.4e+46, b: -9.595, Ea: 2.6612e+04} - {P: 0.1 atm, A: 2.0e+30, b: -4.627, Ea: 1.7466e+04} - {P: 0.1 atm, A: 5.2e+53, b: -11.426, Ea: 3.4105e+04} - {P: 1.0 atm, A: 1.32e+37, b: -6.431, Ea: 2.3659e+04} - {P: 1.0 atm, A: 1.5e+58, b: -12.501, Ea: 4.1634e+04} - {P: 10.0 atm, A: 8.7e+39, b: -7.118, Ea: 2.8443e+04} - {P: 10.0 atm, A: 9.2e+57, b: -12.233, Ea: 4.7657e+04} - {P: 100.0 atm, A: 3.0e+35, b: -5.722, Ea: 2.9659e+04} - {P: 100.0 atm, A: 8.4e+51, b: -10.341, Ea: 5.123e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: B13DE2M + H <=> B12DE3M + H # Reaction 10397 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.1e+33, b: -6.16, Ea: 2.385e+04} - {P: 0.01 atm, A: 2.65e+14, b: 0.12, Ea: 1.702e+04} - {P: 0.1 atm, A: 1.95e+35, b: -6.2, Ea: 2.719e+04} - {P: 0.1 atm, A: 6.37e+13, b: 0.33, Ea: 1.798e+04} - {P: 1.0 atm, A: 3.23e+34, b: -5.68, Ea: 3.013e+04} - {P: 1.0 atm, A: 6.98e+09, b: 1.48, Ea: 1.776e+04} - {P: 10.0 atm, A: 4.1e+13, b: 0.542, Ea: 2.0894e+04} - {P: 100.0 atm, A: 7.87e+21, b: -1.67, Ea: 3.068e+04} - {P: 100.0 atm, A: 4.56e+12, b: -0.01, Ea: 1.93e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: B12DE3M <=> B13DE2M # Reaction 10398 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0395 atm, A: 3.24e+78, b: -18.9, Ea: 1.03e+05} - {P: 0.0789 atm, A: 1.74e+77, b: -18.46, Ea: 1.04e+05} - {P: 0.158 atm, A: 7.08e+74, b: -17.71, Ea: 1.03e+05} - {P: 0.316 atm, A: 1.86e+72, b: -16.91, Ea: 1.02e+05} note: |2- FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5% \Author: SN !\Ref: WARNING !\Comment: WARNING - equation: C2H2 + H2CC <=> BUTA123TRIENE # Reaction 10399 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 5.8e+49, b: -11.69, Ea: 2.395e+04} - {P: 0.0009869 atm, A: 7.22e+187, b: -55.43, Ea: 6.994e+04} - {P: 0.009869 atm, A: 1.51e+52, b: -12.03, Ea: 2.979e+04} - {P: 0.009869 atm, A: 8.71e+82, b: -22.44, Ea: 3.343e+04} - {P: 0.09869 atm, A: 1.05e+43, b: -9.83, Ea: 2.021e+04} - {P: 0.09869 atm, A: 5.74e+53, b: -12.15, Ea: 3.583e+04} - {P: 0.9869 atm, A: 2.22e+50, b: -10.96, Ea: 3.672e+04} - {P: 0.9869 atm, A: 1.1e+41, b: -9.11, Ea: 2.075e+04} - {P: 9.869 atm, A: 2.15e+46, b: -9.63, Ea: 3.743e+04} - {P: 9.869 atm, A: 6.63e+37, b: -8.01, Ea: 2.175e+04} - {P: 98.69 atm, A: 1.47e+40, b: -7.69, Ea: 3.799e+04} - {P: 98.69 atm, A: 5.37e+30, b: -5.91, Ea: 2.07e+04} note: '\Author: SN !\Ref: WARNING !\Comment: WARNING' - equation: C2H2 + H2CC <=> MCP # Reaction 10400 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 8.89e+55, b: -12.76, Ea: 5.664e+04} - {P: 0.0009869 atm, A: 6.5e+29, b: -6.45, Ea: 1.217e+04} - {P: 0.009869 atm, A: 2.95e+58, b: -13.08, Ea: 6.561e+04} - {P: 0.009869 atm, A: 2.22e+22, b: -4.02, Ea: 9796.0} - {P: 0.09869 atm, A: 4.59e+35, b: -6.79, Ea: 4.262e+04} - {P: 0.09869 atm, A: 2.57e+12, b: -1.12, Ea: 1857.0} - {P: 0.9869 atm, A: 1.34e+42, b: -8.31, Ea: 5.071e+04} - {P: 0.9869 atm, A: 1.69e+33, b: -6.98, Ea: 1.106e+04} - {P: 9.869 atm, A: 1.73e+176, b: -42.89, Ea: 2.372e+05} - {P: 9.869 atm, A: 1.58e+32, b: -6.23, Ea: 1.302e+04} - {P: 98.69 atm, A: 3.71e+33, b: -6.21, Ea: 1.827e+04} - {P: 98.69 atm, A: 5.91e+74, b: -19.73, Ea: 2.696e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: MCP <=> C4H4 # Reaction 10401 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 4.39e+59, b: -13.52, Ea: 8.983e+04} - {P: 0.0009869 atm, A: 1.53e+51, b: -12.17, Ea: 5.554e+04} - {P: 0.009869 atm, A: 1.08e+65, b: -14.55, Ea: 1.02e+05} - {P: 0.009869 atm, A: 7.02e+48, b: -11.14, Ea: 5.623e+04} - {P: 0.09869 atm, A: 6.75e+92, b: -21.42, Ea: 1.455e+05} - {P: 0.09869 atm, A: 1.88e+44, b: -9.49, Ea: 5.6e+04} - {P: 0.9869 atm, A: 3.57e+183, b: -44.43, Ea: 2.855e+05} - {P: 0.9869 atm, A: 8.81e+37, b: -7.39, Ea: 5.464e+04} - {P: 9.869 atm, A: 1.05e+37, b: -6.85, Ea: 5.724e+04} - {P: 9.869 atm, A: 2.89e+113, b: -31.33, Ea: 7.976e+04} - {P: 98.69 atm, A: 5.81e+47, b: -9.59, Ea: 7.172e+04} - {P: 98.69 atm, A: 4.45e+23, b: -3.1, Ea: 4.792e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: MCP <=> BUTA123TRIENE # Reaction 10402 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 2.37e+82, b: -19.77, Ea: 1.281e+05} - {P: 0.0009869 atm, A: 3.92e+41, b: -9.35, Ea: 6.982e+04} - {P: 0.009869 atm, A: 9.4e+27, b: -4.84, Ea: 7.811e+04} - {P: 0.009869 atm, A: 2.3e+27, b: -5.01, Ea: 6.212e+04} - {P: 0.09869 atm, A: 1.56e+46, b: -9.49, Ea: 9.297e+04} - {P: 0.09869 atm, A: 1.75e+40, b: -8.67, Ea: 6.583e+04} - {P: 0.9869 atm, A: 8.11e+106, b: -25.06, Ea: 1.751e+05} - {P: 0.9869 atm, A: 2.72e+43, b: -9.15, Ea: 6.933e+04} - {P: 9.869 atm, A: 1.9e+42, b: -8.39, Ea: 7.204e+04} - {P: 9.869 atm, A: 2.1e+183, b: -53.24, Ea: 1.177e+05} - {P: 98.69 atm, A: 1.55e+58, b: -12.46, Ea: 9.058e+04} - {P: 98.69 atm, A: 7.94e+29, b: -4.79, Ea: 6.488e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: BUTA123TRIENE <=> C4H4 # Reaction 10403 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0009869 atm, A: 2.42e+64, b: -15.26, Ea: 9.656e+04} - {P: 0.0009869 atm, A: 1.55e+198, b: -57.65, Ea: 1.402e+05} - {P: 0.009869 atm, A: 3.51e+66, b: -15.52, Ea: 1.018e+05} - {P: 0.009869 atm, A: 2.21e+96, b: -25.69, Ea: 1.038e+05} - {P: 0.09869 atm, A: 4.56e+73, b: -17.15, Ea: 1.127e+05} - {P: 0.09869 atm, A: 6.21e+46, b: -10.03, Ea: 8.718e+04} - {P: 0.9869 atm, A: 4.12e+54, b: -12.34, Ea: 9.214e+04} - {P: 0.9869 atm, A: 3.31e+64, b: -14.32, Ea: 1.093e+05} - {P: 9.869 atm, A: 9.36e+47, b: -10.29, Ea: 9.166e+04} - {P: 9.869 atm, A: 2.88e+58, b: -12.4, Ea: 1.094e+05} - {P: 98.69 atm, A: 1.09e+49, b: -9.57, Ea: 1.08e+05} - {P: 98.69 atm, A: 7.31e+39, b: -7.95, Ea: 8.981e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5D1T3 + H <=> B13DE2M-3 # Reaction 10404 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 6.1e+53, b: -13.19, Ea: 1.42e+04} - {P: 0.0263 atm, A: 8.6e+52, b: -12.85, Ea: 1.43e+04} - {P: 0.12 atm, A: 2.1e+52, b: -12.44, Ea: 1.55e+04} - {P: 1.0 atm, A: 4.9e+51, b: -11.92, Ea: 1.77e+04} - {P: 10.0 atm, A: 1.5e+48, b: -10.58, Ea: 1.88e+04} note: '\Author: SN !WAGNON1@LLNL.GOV !WANG JPCA 98(1994) 11465-11489 C4H4 !\Ref: WARNING !\Comment: WARNING' - equation: IC5D1T3-4J + H2 <=> H + IC5D1T3 # Reaction 10405 rate-constant: {A: 4.1e+05, b: 2.39, Ea: 864.0} note: '\Author: SN !ACETYLENE !\Ref: L.B. HARDING ET AL. J. CHEM. PHYS. 76, 10(1982) 5172 !\Comment: WARNING' - equation: C3H5-T + C2H <=> IC5D1T3 # Reaction 10406 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H5-T + C2H2 <=> IC5D1T3 + H # Reaction 10407 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0132 atm, A: 7.2e+13, b: -0.48, Ea: 6100.0} - {P: 0.0263 atm, A: 5.0e+14, b: -0.71, Ea: 6700.0} - {P: 0.12 atm, A: 4.6e+16, b: -1.25, Ea: 8400.0} - {P: 1.0 atm, A: 2.0e+18, b: -1.68, Ea: 1.06e+04} - {P: 10.0 atm, A: 4.9e+16, b: -1.13, Ea: 1.18e+04} note: '\Author: SN !\Ref: WARNING PRIMARY !SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: IC5D1T3-1J + C2H2 => C6H5CH2 # Reaction 10408 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.26e+18, b: -3.825, Ea: 2.1675e+04} - {P: 0.01 atm, A: 1.67e+19, b: -3.817, Ea: 2.1302e+04} - {P: 0.1 atm, A: 5.86e+24, b: -5.082, Ea: 2.4663e+04} - {P: 1.0 atm, A: 5.94e+30, b: -6.43, Ea: 2.9602e+04} - {P: 10.0 atm, A: 1.92e+33, b: -6.747, Ea: 3.4091e+04} - {P: 100.0 atm, A: 2.02e+29, b: -5.207, Ea: 3.6576e+04} note: '\Author: SN !\Ref: C3H5-A+C2H2 !\Comment: WARNING' - equation: IC5D1T3-1V <=> CH3 + C4H2 # Reaction 10409 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 3.14e+47, b: -11.831, Ea: 3.7444e+04} - {P: 0.01 atm, A: 3.15e+51, b: -12.664, Ea: 3.9966e+04} - {P: 0.1 atm, A: 1.57e+55, b: -13.367, Ea: 4.3283e+04} - {P: 1.0 atm, A: 5.73e+56, b: -13.424, Ea: 4.6207e+04} - {P: 10.0 atm, A: 4.57e+54, b: -12.413, Ea: 4.7696e+04} - {P: 100.0 atm, A: 4.85e+47, b: -10.001, Ea: 4.6862e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5D1T3-4J + C2H2 => C6H5CH2 # Reaction 10410 rate-constant: {A: 4.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5D1T3 + H <=> IC5D1T3-1V + H2 # Reaction 10411 duplicate: true rate-constant: {A: 510.1, b: 3.234, Ea: 1.2357e+04} note: '\Author: SN !C3H6+H<=>C3H5-S+H2 WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: IC5D1T3 + H <=> IC5D1T3-1V + H2 # Reaction 10412 duplicate: true rate-constant: {A: 396.9, b: 3.252, Ea: 1.2007e+04} note: '\Author: SN !C3H6+H<=>C3H5-S+H2 WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING' - equation: IC5D1T3 + CH3 <=> IC5D1T3-1V + CH4 # Reaction 10413 rate-constant: {A: 719.0, b: 2.938, Ea: 1.3913e+04} note: '\Author: SN !\Ref: KUN WANG, CBS-QB3 03.2014 !C3H6+CH3<=>C3H5-S+CH4 !\Comment: WARNING' - equation: IC5D1T3 + CH3 <=> IC5D1T3-1J + CH4 # Reaction 10414 rate-constant: {A: 55.2, b: 3.27, Ea: 7150.0} note: '\Author: SN !C3H6+CH3<=>C3H5-A+CH4 !\Ref: WARNING !\Comment: WARNING' - equation: IC5D1T3 + H <=> IC5D1T3-1J + H2 # Reaction 10415 rate-constant: {A: 3.644e+05, b: 2.455, Ea: 4361.2} note: '\Author: SN !C3H6+H<=>C3H5-A+H2 WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: REFIT TO REMOVE NEGATIVE A-FACTOR' - equation: C2H + C3H4-A <=> IC5D1T3-1J # Reaction 10416 rate-constant: {A: 945.0, b: 2.67, Ea: 6850.0} note: '\Author: SN !C2H3+C3H4-A<=>B13DE2MJ !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING' - equation: XC6D2 + H <=> C3H6 + IC3H7 # Reaction 10417 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 4.87e+10, b: 0.63, Ea: 9807.0} - {P: 0.1 atm, A: 1.2e+17, b: -1.16, Ea: 1.447e+04} - {P: 1.0 atm, A: 3.68e+20, b: -2.06, Ea: 1.885e+04} - {P: 10.0 atm, A: 8.22e+15, b: -0.53, Ea: 2.054e+04} - {P: 100.0 atm, A: 9.13, b: 3.99, Ea: 1.826e+04} - {P: 1000.0 atm, A: 6.63e-20, b: 9.91, Ea: 1.343e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H4-A + C3H5-T <=> XC6D13-1AR # Reaction 10418 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 7800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: B12DE3M + H <=> B13DE2M-3 + H2 # Reaction 10419 rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2490.0} note: '\Author: SN !\Ref: C4H612+H<=>C4H5-I+H2 WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: B12DE3M + CH3 <=> B13DE2M-3 + CH4 # Reaction 10420 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 1.85e+04} note: '\Author: SN !\Ref: C4H612+CH3<=>C4H5-I+CH4 WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING' - equation: IC5T1 <=> B12DE3M # Reaction 10421 rate-constant: {A: 6.9e+13, b: 0.0, Ea: 6.4569552e+04} note: '\Author: SN !\Ref: C4H6-2<=>C4H612PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING' - equation: C4H6-2 + CH3 <=> BC5H9-C # Reaction 10422 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 1.78e+42, b: -10.4, Ea: 1.3647e+04} - {P: 0.039 atm, A: 4.32e+37, b: -8.79, Ea: 1.3594e+04} - {P: 1.0 atm, A: 1.19e+44, b: -10.19, Ea: 1.8728e+04} - {P: 1.0 atm, A: 8.49e+35, b: -8.43, Ea: 1.2356e+04} - {P: 10.0 atm, A: 6.02e+43, b: -9.74, Ea: 2.0561e+04} - {P: 10.0 atm, A: 3.04e+32, b: -7.01, Ea: 1.2357e+04} - {P: 100.0 atm, A: 1.42e+42, b: -8.91, Ea: 2.2235e+04} - {P: 100.0 atm, A: 1.69e+27, b: -5.07, Ea: 1.169e+04} note: '\Author: SN !\Ref: CH3+C2H2=C3H5-S MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING' - equation: IC5T1 + CH3 <=> IC5T1-3 + CH4 # Reaction 10423 rate-constant: {A: 140.0, b: 2.92, Ea: 4300.0} note: '\Author: SN !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC5T1 + H <=> IC5T1-3 + H2 # Reaction 10424 rate-constant: {A: 2.0e+04, b: 2.2, Ea: 2500.0} note: '\Author: SN !\Ref: ESTIMATE !\Comment: WARNING' - equation: IC5D1T3 + H <=> IC5T1-3 # Reaction 10425 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.73956633e+61, b: -15.3227045, Ea: 1.70532182e+04} - {P: 0.1 atm, A: 1.35152506e+57, b: -13.5640258, Ea: 1.71159581e+04} - {P: 1.0 atm, A: 1.18344142e+47, b: -10.2255249, Ea: 1.46880129e+04} - {P: 10.0 atm, A: 1.17235992e+36, b: -6.69847535, Ea: 1.13111983e+04} - {P: 100.0 atm, A: 4.46407033e+23, b: -2.83965302, Ea: 6678.01904} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC5T1 + CH3 <=> IC5T1-4 + CH4 # Reaction 10426 rate-constant: {A: 0.9, b: 3.65, Ea: 7154.0} note: '\Author: SN !\Ref: ALKANE RATE RULE !\Comment: WARNING' - equation: IC5T1 + H <=> IC5T1-4 + H2 # Reaction 10427 rate-constant: {A: 1.56e+08, b: 1.943, Ea: 7898.325} note: '\Author: SN !IC4H10+H<=>IC4H9+H2 !\Ref: WARNING !\Comment: WARNING' - equation: IC5T1-4 <=> C2H + C3H6 # Reaction 10428 rate-constant: {A: 4.56e+21, b: -2.48, Ea: 6.59e+04} note: |- DONG 0605!IC5T1-4=C2H+C3H6 +1.33000000E+016 -7.70000000E-001 +3.06600000E+004 !\Author: SN !\Ref: AC5H11<=>C3H6+C2H5 !\Comment: WARNING DONG 0605!PLOG / +1.00000000E-002 +1.09000000E+045 -1.05200000E+001 +3.71900000E+004 / DONG 0605!PLOG / +1.00000000E-001 +8.30000000E+036 -7.69000000E+000 +3.56700000E+004 / DONG 0605!PLOG / +1.00000000E+000 +3.02000000E+028 -4.85000000E+000 +3.37500000E+004 / DONG 0605!PLOG / +1.00000000E+001 +1.30000000E+023 -3.06000000E+000 +3.24900000E+004 / DONG 0605!PLOG / +1.00000000E+002 +2.89000000E+019 -1.85000000E+000 +3.15900000E+004 / DONG 0605!PLOG / +1.00000000E+003 +1.33000000E+016 -7.70000000E-001 +3.06600000E+004 / - equation: IC5T1-4 <=> CH3 + C4H4 # Reaction 10429 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.5e+47, b: -11.38, Ea: 3.955e+04} - {P: 0.1 atm, A: 1.22e+39, b: -8.43, Ea: 3.816e+04} - {P: 1.0 atm, A: 5.55e+29, b: -5.26, Ea: 3.61e+04} - {P: 10.0 atm, A: 3.2e+23, b: -3.17, Ea: 3.466e+04} - {P: 100.0 atm, A: 1.97e+19, b: -1.78, Ea: 3.364e+04} - {P: 1000.0 atm, A: 3.61e+15, b: -0.57, Ea: 3.26e+04} note: '\Author: SN ! !AC5H11<=>C4H8-1+CH3 !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 <=> C3H4-P + C3H6 # Reaction 10430 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0394737 atm, A: 1.41254e+64, b: -14.55, Ea: 1.145e+05} - {P: 0.0789474 atm, A: 3.71535e+60, b: -13.47, Ea: 1.13e+05} - {P: 0.157895 atm, A: 3.01995e+56, b: -12.24, Ea: 1.111e+05} - {P: 0.315789 atm, A: 8.91251e+51, b: -10.91, Ea: 1.087e+05} note: '\Author: SN !C4H6<=>C2H2+C2H4JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 + H <=> B13DE2M + CH3 # Reaction 10431 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 5.0e+15, b: -0.514, Ea: 4054.0} - {P: 0.01 atm, A: 7.1e+15, b: -0.569, Ea: 4064.0} - {P: 0.1 atm, A: 1.16e+22, b: -2.327, Ea: 8278.0} - {P: 1.0 atm, A: 3.0e+30, b: -4.675, Ea: 1.4611e+04} - {P: 10.0 atm, A: 1.0e+37, b: -6.442, Ea: 2.0902e+04} - {P: 100.0 atm, A: 1.26e+38, b: -6.611, Ea: 2.5275e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: XC6D13 + H <=> IC3H7 + C3H4-P # Reaction 10432 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.001 atm, A: 2.45e+28, b: -4.831, Ea: 1.9829e+04} - {P: 0.001 atm, A: 5.9e+27, b: -4.451, Ea: 1.8323e+04} - {P: 0.01 atm, A: 2.76e+34, b: -6.521, Ea: 2.4661e+04} - {P: 0.01 atm, A: 2.09e+24, b: -3.466, Ea: 1.6311e+04} - {P: 0.1 atm, A: 1.69e+40, b: -8.065, Ea: 3.0567e+04} - {P: 0.1 atm, A: 2.49e+28, b: -4.628, Ea: 1.8794e+04} - {P: 1.0 atm, A: 1.02e+46, b: -9.558, Ea: 3.7936e+04} - {P: 1.0 atm, A: 3.34e+37, b: -7.203, Ea: 2.5176e+04} - {P: 10.0 atm, A: 1.67e+52, b: -11.151, Ea: 4.7256e+04} - {P: 10.0 atm, A: 7.22e+48, b: -10.345, Ea: 3.4672e+04} - {P: 100.0 atm, A: 4.53e+59, b: -13.096, Ea: 5.924e+04} - {P: 100.0 atm, A: 2.51e+59, b: -13.159, Ea: 4.6457e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH3 + H <=> NH2 + H2 # Reaction 10433 rate-constant: {A: 6.4e+05, b: 2.39, Ea: 1.0171e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: TME ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \KINETICS_MODULE: NOX ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NH3 + O <=> NH2 + OH # Reaction 10434 rate-constant: {A: 9.4e+06, b: 1.94, Ea: 6460.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH3 + HO2 <=> NH2 + H2O2 # Reaction 10435 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 2.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + H2 <=> NH2 + H # Reaction 10436 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 1.5417e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + O <=> HNO + H # Reaction 10437 rate-constant: {A: 6.6e+14, b: -0.5, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + O <=> NH + OH # Reaction 10438 duplicate: true rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + O <=> NH + OH # Reaction 10439 duplicate: true rate-constant: {A: 0.86, b: 4.01, Ea: 1673.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + OH <=> NH + H2O # Reaction 10440 rate-constant: {A: 3.3e+06, b: 1.949, Ea: -217.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HO2 <=> HNO + H2O # Reaction 10441 duplicate: true rate-constant: {A: 1.6e+07, b: 0.55, Ea: 525.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HO2 <=> HNO + H2O # Reaction 10442 duplicate: true rate-constant: {A: 5.7e+15, b: -1.12, Ea: 707.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HO2 <=> HON + H2O # Reaction 10443 rate-constant: {A: 2.1e+07, b: 0.64, Ea: 811.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + O2 <=> H2NO + O # Reaction 10444 rate-constant: {A: 2.6e+11, b: 0.4872, Ea: 2.905e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + O2 <=> HNO + OH # Reaction 10445 rate-constant: {A: 0.029, b: 3.764, Ea: 1.8185e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NH2 <=> NH3 + NH # Reaction 10446 rate-constant: {A: 5.6, b: 3.53, Ea: 552.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NH <=> NH3 + N # Reaction 10447 rate-constant: {A: 9600.0, b: 2.46, Ea: 107.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + N <=> N2 + H + H # Reaction 10448 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HNO <=> NH3 + NO # Reaction 10449 rate-constant: {A: 590.0, b: 2.95, Ea: -3469.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HONO <=> NH3 + NO2 # Reaction 10450 rate-constant: {A: 71.0, b: 3.02, Ea: -4940.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NO2 <=> H2NO + NO # Reaction 10451 rate-constant: {A: 8.6e+11, b: 0.11, Ea: -1186.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NO2 <=> N2O + H2O # Reaction 10452 rate-constant: {A: 2.2e+11, b: 0.11, Ea: -1186.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + H <=> N + H2 # Reaction 10453 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + O <=> NO + H # Reaction 10454 rate-constant: {A: 9.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + OH <=> HNO + H # Reaction 10455 rate-constant: {A: 3.2e+14, b: -0.376, Ea: -46.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + OH <=> N + H2O # Reaction 10456 rate-constant: {A: 1.6e+07, b: 1.733, Ea: -576.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + O2 <=> HNO + O # Reaction 10457 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 1.385e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + O2 <=> NO + OH # Reaction 10458 rate-constant: {A: 9.9e+10, b: 0.0, Ea: 1530.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + NH <=> NH2 + N # Reaction 10459 rate-constant: {A: 0.57, b: 3.88, Ea: 342.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + N <=> N2 + H # Reaction 10460 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + NO <=> N2O + H # Reaction 10461 rate-constant: {A: 2.7e+15, b: -0.78, Ea: 20.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + NO <=> N2 + OH # Reaction 10462 rate-constant: {A: 6.8e+14, b: -0.78, Ea: 20.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + HONO <=> NH2 + NO2 # Reaction 10463 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + NO2 <=> N2O + OH # Reaction 10464 rate-constant: {A: 4.1e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH + NO2 <=> HNO + NO # Reaction 10465 rate-constant: {A: 5.9e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N + OH <=> NO + H # Reaction 10466 rate-constant: {A: 3.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N + O2 <=> NO + O # Reaction 10467 rate-constant: {A: 9.03e+09, b: 1.0, Ea: 6498.0} note: '\Author: YJZ !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF. DATE, 1994, 23 !\Comment: WARNING' - equation: N + NO <=> N2 + O # Reaction 10468 rate-constant: {A: 1.128e+13, b: 0.14, Ea: 0.0} note: '\Author: YJZ !\Ref: ABIAN, ALZUETA AND GLARBORG, IJCK, 2015, 47(8) !\Comment: 1.2A_9.4E12' - equation: NNH <=> N2 + H # Reaction 10469 rate-constant: {A: 1.0e+09, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + H <=> N2 + H2 # Reaction 10470 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + O <=> N2O + H # Reaction 10471 rate-constant: {A: 1.9e+14, b: -0.274, Ea: -22.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + O <=> N2 + OH # Reaction 10472 rate-constant: {A: 1.2e+13, b: 0.145, Ea: -217.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + O <=> NH + NO # Reaction 10473 rate-constant: {A: 5.2e+11, b: 0.381, Ea: -409.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + OH <=> N2 + H2O # Reaction 10474 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + O2 <=> N2 + HO2 # Reaction 10475 rate-constant: {A: 5.6e+14, b: -0.385, Ea: -13.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + NH <=> N2 + NH2 # Reaction 10476 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + NH2 <=> N2 + NH3 # Reaction 10477 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NNH + NO <=> N2 + HNO # Reaction 10478 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH (+M) <=> NH2 + OH (+M) # Reaction 10479 type: falloff low-P-rate-constant: {A: 5.4e+37, b: -5.96, Ea: 6.6783e+04} high-P-rate-constant: {A: 1.4e+20, b: -1.31, Ea: 6.408e+04} Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + H <=> HNOH + H2 # Reaction 10480 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 6249.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + H <=> H2NO + H2 # Reaction 10481 rate-constant: {A: 2.4e+08, b: 1.5, Ea: 5067.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + O <=> HNOH + OH # Reaction 10482 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 3865.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + O <=> H2NO + OH # Reaction 10483 rate-constant: {A: 1.7e+08, b: 1.5, Ea: 3010.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + OH <=> HNOH + H2O # Reaction 10484 rate-constant: {A: 1.5e+04, b: 2.61, Ea: -3537.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + OH <=> H2NO + H2O # Reaction 10485 rate-constant: {A: 1.5e+05, b: 2.28, Ea: -1296.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + NH2 <=> HNOH + NH3 # Reaction 10486 rate-constant: {A: 0.11, b: 4.0, Ea: -97.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + NH2 <=> H2NO + NH3 # Reaction 10487 rate-constant: {A: 9.5, b: 3.42, Ea: -1013.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + NH <=> HNOH + NH2 # Reaction 10488 rate-constant: {A: 2.9e-03, b: 4.4, Ea: 1564.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + NH <=> H2NO + NH2 # Reaction 10489 rate-constant: {A: 1.5e-03, b: 4.6, Ea: 2424.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + HO2 <=> HNOH + H2O2 # Reaction 10490 rate-constant: {A: 2.9e+04, b: 2.69, Ea: 9557.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2OH + HO2 <=> H2NO + H2O2 # Reaction 10491 rate-constant: {A: 1.4e+04, b: 2.69, Ea: 6418.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + M <=> HNO + H + M # Reaction 10492 type: three-body rate-constant: {A: 2.8e+24, b: -2.83, Ea: 6.4915e+04} efficiencies: {H2O: 10.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + M <=> HNOH + M # Reaction 10493 type: three-body rate-constant: {A: 1.1e+29, b: -4.0, Ea: 4.4e+04} efficiencies: {H2O: 10.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + H <=> HNO + H2 # Reaction 10494 rate-constant: {A: 3.0e+07, b: 2.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + H <=> NH2 + OH # Reaction 10495 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + O <=> HNO + OH # Reaction 10496 rate-constant: {A: 3.0e+07, b: 2.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + OH <=> HNO + H2O # Reaction 10497 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + HO2 <=> HNO + H2O2 # Reaction 10498 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + NH2 <=> HNO + NH3 # Reaction 10499 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + NO <=> HNO + HNO # Reaction 10500 rate-constant: {A: 2.0e+04, b: 2.0, Ea: 1.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + NO2 <=> HONO + HNO # Reaction 10501 rate-constant: {A: 4.4e+04, b: 2.64, Ea: 4040.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + M <=> HNO + H + M # Reaction 10502 type: three-body rate-constant: {A: 2.0e+24, b: -2.84, Ea: 5.8934e+04} efficiencies: {H2O: 10.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + H <=> NH2 + OH # Reaction 10503 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + H <=> HNO + H2 # Reaction 10504 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 378.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + O <=> HNO + OH # Reaction 10505 duplicate: true rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + O <=> HNO + OH # Reaction 10506 duplicate: true rate-constant: {A: 3.3e+08, b: 1.5, Ea: -358.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + OH <=> HNO + H2O # Reaction 10507 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + HO2 <=> HNO + H2O2 # Reaction 10508 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + HO2 <=> NH2OH + O2 # Reaction 10509 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + O2 <=> HNO + HO2 # Reaction 10510 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 2.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + NH2 <=> NH3 + HNO # Reaction 10511 rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1152.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + NO2 <=> HONO + HNO # Reaction 10512 rate-constant: {A: 6.0e+11, b: 0.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + H <=> NO + H2 # Reaction 10513 rate-constant: {A: 6.6e+10, b: 0.94, Ea: 495.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + O <=> NO + OH # Reaction 10514 rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + HO2 <=> HNO2 + OH # Reaction 10515 rate-constant: {A: 2000.0, b: 2.36, Ea: 8980.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + HNO <=> N2O + H2O # Reaction 10516 rate-constant: {A: 9.0e+08, b: 0.0, Ea: 3100.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO + HO2 <=> NO2 + OH # Reaction 10517 rate-constant: {A: 2.1e+12, b: 0.0, Ea: -497.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO + O (+M) <=> NO2 (+M) # Reaction 10518 type: falloff low-P-rate-constant: {A: 9.44e+24, b: -2.87, Ea: 1551.0} high-P-rate-constant: {A: 1.3e+15, b: -0.75, Ea: 0.0} Troe: {A: 0.962, T3: 10.0, T1: 7962.0} efficiencies: {AR: 0.6, O2: 0.8, NO: 1.8, N2O: 4.4, CO2: 6.0, NO2: 6.2, H2O: 10.0} note: '\Author: YJZ !\Ref: TSANG AND HERRON, JPCRD, 1991,20(4) !\Comment: WARNING' - equation: NO2 + O <=> NO + O2 # Reaction 10519 rate-constant: {A: 5.86e+12, b: 0.0, Ea: -238.0} note: '\Author: YJZ !\Ref: TSANG AND HERRON, JPCRD, 1991,20(4) !\Comment: BIG EFFECT ON CO 1.5A_3.91E12' - equation: NO2 + HO2 <=> HONO + O2 # Reaction 10520 rate-constant: {A: 1.9, b: 3.32, Ea: 3044.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO2 + HO2 <=> HNO2 + O2 # Reaction 10521 rate-constant: {A: 19.0, b: 3.26, Ea: 4983.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO2 + NO2 <=> NO + NO + O2 # Reaction 10522 rate-constant: {A: 4.5e+12, b: 0.0, Ea: 2.7599e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO2 + NO2 <=> NO3 + NO # Reaction 10523 rate-constant: {A: 9.6e+09, b: 0.73, Ea: 2.09e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO + O <=> NO2 + OH # Reaction 10524 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 5960.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO + OH <=> NO2 + H2O # Reaction 10525 rate-constant: {A: 1.7e+12, b: 0.0, Ea: -520.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO + NO2 <=> HONO2 + NO # Reaction 10526 rate-constant: {A: 2.0e+11, b: 0.0, Ea: 3.27e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO + HONO <=> NO + NO2 + H2O # Reaction 10527 rate-constant: {A: 0.35, b: 3.64, Ea: 1.214e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO2 + O <=> NO2 + OH # Reaction 10528 rate-constant: {A: 1.7e+08, b: 1.5, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO2 + OH <=> NO2 + H2O # Reaction 10529 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO2 + O (+M) <=> NO3 (+M) # Reaction 10530 type: falloff low-P-rate-constant: {A: 2.5e+20, b: -1.5, Ea: 0.0} high-P-rate-constant: {A: 3.5e+12, b: 0.24, Ea: 0.0} Troe: {A: 0.71, T3: 1.0e-30, T1: 1700.0, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO3 + H <=> NO2 + OH # Reaction 10531 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO3 + O <=> NO2 + O2 # Reaction 10532 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO3 + OH <=> NO2 + HO2 # Reaction 10533 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO3 + HO2 <=> NO2 + O2 + OH # Reaction 10534 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO3 + NO2 <=> NO + NO2 + O2 # Reaction 10535 rate-constant: {A: 5.0e+10, b: 0.0, Ea: 2940.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO2 + OH (+M) <=> HONO2 (+M) # Reaction 10536 type: falloff low-P-rate-constant: {A: 3.13e+25, b: -3.0, Ea: 0.0} high-P-rate-constant: {A: 1.63e+13, b: 0.0, Ea: 0.0} Troe: {A: 0.41, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: HONO2 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: YJZ !\Ref: TROE, JPCA, 2012, 116(24) !\Comment: WARNING - equation: HONO2 + H <=> H2 + NO3 # Reaction 10537 rate-constant: {A: 5.6e+08, b: 1.5, Ea: 1.64e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO2 + H <=> H2O + NO2 # Reaction 10538 rate-constant: {A: 61.0, b: 3.3, Ea: 6285.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO2 + H <=> OH + HONO # Reaction 10539 rate-constant: {A: 3.8e+05, b: 2.3, Ea: 6976.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HONO2 + OH <=> H2O + NO3 # Reaction 10540 rate-constant: {A: 1.0e+10, b: 0.0, Ea: -1240.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO + HO2 + M <=> HNO3 + M # Reaction 10541 type: three-body rate-constant: {A: 1.5e+24, b: -3.5, Ea: 2200.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: HONO2 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: HNO3 ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: YJZ !\Ref: KONNOV, COMBUS. FLAME, 2009, 156(11) !\Comment: WARNING - equation: HNO3 + H <=> NO3 + H2 # Reaction 10542 rate-constant: {A: 5.56e+08, b: 1.5, Ea: 1.64e+04} note: '\Author: YJZ !\Ref: BOUGHTON ET AL., CHEMICAL PHYSICS, 1997, 214(2-3) !\Comment: WARNING' - equation: HNO3 + H <=> NO2 + H2O # Reaction 10543 rate-constant: {A: 60.8, b: 3.3, Ea: 6285.0} note: '\Author: YJZ !\Ref: BOUGHTON ET AL., CHEMICAL PHYSICS, 1997, 214(2-3) !\Comment: WARNING' - equation: HNO3 + H <=> HONO + OH # Reaction 10544 rate-constant: {A: 3.82e+05, b: 2.3, Ea: 6976.0} note: '\Author: YJZ !\Ref: BOUGHTON ET AL., CHEMICAL PHYSICS, 1997, 214(2-3) !\Comment: WARNING' - equation: HNO3 + OH <=> NO3 + H2O # Reaction 10545 rate-constant: {A: 1.03e+10, b: 0.0, Ea: -1240.0} note: '\Author: YJZ !\Ref: XIA AND LIN, JCP, 2001, 114(10) !\Comment: WARNING' - equation: HON + M <=> NO + H + M # Reaction 10546 type: three-body rate-constant: {A: 5.1e+19, b: -1.73, Ea: 1.6045e+04} efficiencies: {AR: 0.7, CO2: 2.0, H2O: 7.0} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: HNO3 ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: HON ---------------------------------------------------------------------------------------------------------------------------------- \MECHCOMMENTS: HON CHEMISTRY HAS HIGH-SENSITIVITY TO NO FORMATION ---------------------------------------------------------------------------------------------------------------------------------- ___________________________________________________________________________________________________________ \REACTIONCLASS: RH<=>PRODUCTS ___________________________________________________________________________________________________________ \Author: YJZ !\Ref: DEAN AND BOZZELLI, IN COMBUSTION CHEMISTRY OF NITROGEN, 2000 !\Comment: DB M=N2 - equation: HON + H <=> HNO + H # Reaction 10547 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: YJZ !\Ref: DEAN AND BOZZELLI, IN COMBUSTION CHEMISTRY OF NITROGEN, 2000 !\Comment: *** DB' - equation: HON + H <=> NH + OH # Reaction 10548 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: YJZ !\Ref: DEAN AND BOZZELLI, IN COMBUSTION CHEMISTRY OF NITROGEN, 2000 !\Comment: *** DB 0.5_A_2.0E13' - equation: HON + O <=> NO + OH # Reaction 10549 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: YJZ !\Ref: DEAN AND BOZZELLI, IN COMBUSTION CHEMISTRY OF NITROGEN, 2000 !\Comment: *** DB' - equation: HON + OH <=> HONO + H # Reaction 10550 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: YJZ !\Ref: DEAN AND BOZZELLI, IN COMBUSTION CHEMISTRY OF NITROGEN, 2000 !\Comment: *** DB' - equation: HON + O2 <=> NO2 + OH # Reaction 10551 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 4968.0} note: '\Author: YJZ !\Ref: DEAN AND BOZZELLI, IN COMBUSTION CHEMISTRY OF NITROGEN, 2000 !\Comment: *** DB' - equation: N2O (+M) <=> N2 + O (+M) # Reaction 10552 type: falloff low-P-rate-constant: {A: 7.2e+14, b: 0.0, Ea: 5.741e+04} high-P-rate-constant: {A: 1.69e+11, b: 0.0, Ea: 5.7653e+04} efficiencies: {O2: 1.4, N2: 1.7, NO: 3.0, N2O: 3.5, H2O: 12.0} note: '\Author: YJZ !\Ref: ZUEV AND STARIKOVSKII, KHIM. FIZ, 1991, 10 !\Comment: WARNING' - equation: N2O + H <=> N2 + OH # Reaction 10553 rate-constant: {A: 6.4e+07, b: 1.835, Ea: 1.3492e+04} note: '\Author: YJZ !\Ref: KLIPPENSTEIN ET AL., CNF, 2011, 158 !\Comment: WARNING' - equation: N2O + H <=> OHV + N2 # Reaction 10554 rate-constant: {A: 1.6e+14, b: 0.0, Ea: 5.03e+04} note: '\Author: YJZ !\Ref: HIDAKA J. PHY. CHEM.,1985, 89, 4903 !\Comment: WARNING' - equation: N2O + O <=> N2 + O2 # Reaction 10555 rate-constant: {A: 3.69e+12, b: 0.0, Ea: 1.5936e+04} note: '\Author: YJZ !\Ref: MEAGHER J ET AL., JPCA, 2000, 104(25) !\Comment: 0.8A_3.69E12' - equation: N2O + O <=> NO + NO # Reaction 10556 rate-constant: {A: 9.15e+13, b: 0.0, Ea: 2.7679e+04} note: '\Author: YJZ !\Ref: MEAGHER J ET AL., JPCA, 2000, 104(25) !\Comment: 1.2A_9.15E13' - equation: N2O + OH <=> HO2 + N2 # Reaction 10557 rate-constant: {A: 0.013, b: 4.72, Ea: 3.656e+04} note: '\Author: YJZ !\Ref: MEBEL ET AL., IJCK, 1996, 28(9) !\Comment: WARNING' - equation: N2O + OH <=> HNO + NO # Reaction 10558 rate-constant: {A: 1.2e-04, b: 4.33, Ea: 2.508e+04} note: '\Author: YJZ !\Ref: MEBEL ET AL., IJCK, 1996, 28(9) !\Comment: WARNING' - equation: N2O + NO <=> NO2 + N2 # Reaction 10559 rate-constant: {A: 5.3e+05, b: 2.23, Ea: 4.6281e+04} note: '\Author: YJZ !\Ref: MEBEL ET AL., IJCK, 1996, 28(9) !\Comment: WARNING' - equation: NH2 + NH2 <=> N2H2 + H2 # Reaction 10560 rate-constant: {A: 1.7e+08, b: 1.62, Ea: 1.1783e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NH2 <=> H2NN + H2 # Reaction 10561 rate-constant: {A: 7.2e+04, b: 1.88, Ea: 8802.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NH <=> N2H2 + H # Reaction 10562 rate-constant: {A: 4.3e+14, b: -0.272, Ea: -77.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + NH2 <=> N2H3 + OH # Reaction 10563 rate-constant: {A: 10.0, b: 3.46, Ea: -467.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNOH + NH2 <=> H2NN + H2O # Reaction 10564 rate-constant: {A: 8.8e+16, b: -1.08, Ea: 1113.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NH2 (+M) <=> N2H4 (+M) # Reaction 10565 type: falloff low-P-rate-constant: {A: 1.6e+34, b: -5.49, Ea: 1987.0} high-P-rate-constant: {A: 5.6e+14, b: -0.414, Ea: 66.0} Troe: {A: 0.31, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 <=> H2NN + H2 # Reaction 10566 rate-constant: {A: 1.4e+14, b: 0.0, Ea: 7.4911e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + H <=> N2H3 + H2 # Reaction 10567 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 2500.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + H <=> NH3 + NH2 # Reaction 10568 rate-constant: {A: 2.3e+05, b: 1.42, Ea: 8202.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + O <=> N2H3 + OH # Reaction 10569 rate-constant: {A: 1.5e+11, b: 0.0, Ea: -1270.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + O <=> N2H2 + H2O # Reaction 10570 rate-constant: {A: 2.9e+11, b: 0.0, Ea: -1270.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + OH <=> N2H3 + H2O # Reaction 10571 rate-constant: {A: 1.3e+13, b: 0.0, Ea: -318.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + NH2 <=> N2H3 + NH3 # Reaction 10572 rate-constant: {A: 0.76, b: 4.0, Ea: 4048.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + NO <=> N2H3 + HNO # Reaction 10573 rate-constant: {A: 60.0, b: 3.16, Ea: 3.0845e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + NO2 <=> N2H3 + HONO # Reaction 10574 rate-constant: {A: 82.0, b: 3.13, Ea: 8860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H4 + NO2 <=> N2H3 + HNO2 # Reaction 10575 rate-constant: {A: 0.024, b: 4.14, Ea: 7946.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + H <=> N2H2 + H2 # Reaction 10576 rate-constant: {A: 2.4e+08, b: 1.5, Ea: -10.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + O <=> N2H2 + OH # Reaction 10577 rate-constant: {A: 1.7e+08, b: 1.5, Ea: -646.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + O <=> NH2 + HNO # Reaction 10578 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + O => NH2 + NO + H # Reaction 10579 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + OH <=> N2H2 + H2O # Reaction 10580 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + OH <=> H2NN + H2O # Reaction 10581 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + OH <=> NH3 + HNO # Reaction 10582 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 1.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + HO2 <=> N2H2 + H2O2 # Reaction 10583 rate-constant: {A: 1.4e+04, b: 2.69, Ea: -1600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + HO2 <=> N2H4 + O2 # Reaction 10584 rate-constant: {A: 9.2e+05, b: 1.94, Ea: 2126.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + NH2 <=> N2H2 + NH3 # Reaction 10585 rate-constant: {A: 9.2e+05, b: 1.94, Ea: -1152.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + NH2 <=> H2NN + NH3 # Reaction 10586 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 + NH <=> N2H2 + NH2 # Reaction 10587 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + H <=> NNH + H2 # Reaction 10588 rate-constant: {A: 1.1e+14, b: 0.0, Ea: 3128.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + O <=> NNH + OH # Reaction 10589 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 497.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + O <=> NH2 + NO # Reaction 10590 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + OH <=> NNH + H2O # Reaction 10591 rate-constant: {A: 59.0, b: 3.4, Ea: 1360.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + NH2 <=> NNH + NH3 # Reaction 10592 rate-constant: {A: 0.088, b: 4.05, Ea: 1610.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + NH <=> NNH + NH2 # Reaction 10593 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 + NO <=> N2O + NH2 # Reaction 10594 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 1.1922e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN <=> NNH + H # Reaction 10595 rate-constant: {A: 3.4e+26, b: -4.83, Ea: 4.6228e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN <=> N2 + H2 # Reaction 10596 rate-constant: {A: 2.5e+14, b: 0.0, Ea: 5.2785e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN <=> N2H2 # Reaction 10597 rate-constant: {A: 1.3e+14, b: 0.0, Ea: 4.6931e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + H <=> NNH + H2 # Reaction 10598 rate-constant: {A: 4.8e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + H <=> N2H2 + H # Reaction 10599 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + O <=> NNH + OH # Reaction 10600 rate-constant: {A: 3.3e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + O <=> NH2 + NO # Reaction 10601 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + OH <=> NNH + H2O # Reaction 10602 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + OH => NH2 + NO + H # Reaction 10603 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + HO2 => NH2 + NO + OH # Reaction 10604 rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + HO2 <=> NNH + H2O2 # Reaction 10605 rate-constant: {A: 2.9e+04, b: 2.69, Ea: -1600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + O2 <=> NH2 + NO2 # Reaction 10606 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 5961.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NN + NH2 <=> NNH + NH3 # Reaction 10607 rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1152.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + M <=> H + CN + M # Reaction 10608 type: three-body rate-constant: {A: 3.4e+35, b: -5.13, Ea: 1.33e+05} efficiencies: {N2: 0.0, O2: 1.5, H2O: 10.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + N2 <=> H + CN + N2 # Reaction 10609 rate-constant: {A: 3.6e+26, b: -2.6, Ea: 1.2489e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + M <=> HNC + M # Reaction 10610 type: three-body rate-constant: {A: 1.6e+26, b: -3.23, Ea: 5.49e+04} efficiencies: {AR: 0.7, CO2: 2.0, H2O: 7.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + H2 <=> HCN + H # Reaction 10611 rate-constant: {A: 1.1e+05, b: 2.6, Ea: 1908.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + O <=> NCO + H # Reaction 10612 rate-constant: {A: 1.4e+04, b: 2.64, Ea: 4980.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + O <=> NH + CO # Reaction 10613 rate-constant: {A: 3500.0, b: 2.64, Ea: 4980.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + O <=> CN + OH # Reaction 10614 rate-constant: {A: 4.2e+10, b: 0.4, Ea: 2.0665e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + OH <=> CN + H2O # Reaction 10615 rate-constant: {A: 3.9e+06, b: 1.83, Ea: 1.03e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + OH <=> HOCN + H # Reaction 10616 rate-constant: {A: 5.9e+04, b: 2.4, Ea: 1.25e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + OH <=> HNCO + H # Reaction 10617 rate-constant: {A: 2.0e-03, b: 4.0, Ea: 1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + OH <=> NH2 + CO # Reaction 10618 rate-constant: {A: 7.8e-04, b: 4.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + O2 <=> CN + HO2 # Reaction 10619 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 7.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCN + CN <=> NCCN + H # Reaction 10620 rate-constant: {A: 1.5e+07, b: 1.71, Ea: 1530.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNC + H <=> HCN + H # Reaction 10621 rate-constant: {A: 7.8e+13, b: 0.0, Ea: 3600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNC + O <=> NH + CO # Reaction 10622 rate-constant: {A: 4.6e+12, b: 0.0, Ea: 2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNC + OH <=> HNCO + H # Reaction 10623 rate-constant: {A: 3.6e+12, b: 0.0, Ea: -479.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNC + OH <=> CN + H2O # Reaction 10624 rate-constant: {A: 300.0, b: 3.16, Ea: 1.06e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + O <=> CO + N # Reaction 10625 rate-constant: {A: 1.9e+12, b: 0.46, Ea: 723.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + OH <=> NCO + H # Reaction 10626 rate-constant: {A: 1.0e+15, b: -0.437, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + O2 <=> NCO + O # Reaction 10627 rate-constant: {A: 5.8e+12, b: 0.0, Ea: -417.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + O2 <=> NO + CO # Reaction 10628 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -417.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + NO <=> NCO + N # Reaction 10629 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 4.21e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + NO2 <=> NCO + NO # Reaction 10630 rate-constant: {A: 5.3e+15, b: -0.752, Ea: 344.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + NO2 <=> CO + N2O # Reaction 10631 rate-constant: {A: 4.9e+14, b: -0.752, Ea: 344.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + NO2 <=> N2 + CO2 # Reaction 10632 rate-constant: {A: 3.7e+14, b: -0.752, Ea: 344.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + HNO <=> HCN + NO # Reaction 10633 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + HONO <=> HCN + NO2 # Reaction 10634 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + HNCO <=> HCN + NCO # Reaction 10635 rate-constant: {A: 3.2e+13, b: 0.0, Ea: 9670.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + HNCO <=> HNCN + CO # Reaction 10636 rate-constant: {A: 7.7e+13, b: 0.0, Ea: 9430.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + NCO <=> NCN + CO # Reaction 10637 rate-constant: {A: 1.3e+13, b: 0.0, Ea: -308.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + M <=> CO + NH + M # Reaction 10638 type: three-body rate-constant: {A: 1.1e+16, b: 0.0, Ea: 8.6e+04} efficiencies: {N2: 1.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + H <=> NH2 + CO # Reaction 10639 rate-constant: {A: 3.6e+04, b: 2.49, Ea: 2345.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + H <=> NCO + H2 # Reaction 10640 rate-constant: {A: 9.0e+07, b: 1.66, Ea: 1.39e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + O <=> NCO + OH # Reaction 10641 rate-constant: {A: 2.2e+06, b: 2.11, Ea: 1.143e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + O <=> NH + CO2 # Reaction 10642 rate-constant: {A: 9.6e+07, b: 1.41, Ea: 8520.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + O <=> HNO + CO # Reaction 10643 rate-constant: {A: 1.5e+08, b: 1.57, Ea: 4.4012e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + OH <=> NCO + H2O # Reaction 10644 rate-constant: {A: 3.5e+07, b: 1.5, Ea: 3600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + HO2 <=> NCO + H2O2 # Reaction 10645 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 2.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + O2 <=> HNO + CO2 # Reaction 10646 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.89e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + H2O <=> NH3 + CO2 # Reaction 10647 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 4.85e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + NH <=> NH2 + NCO # Reaction 10648 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 2.37e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCO + HNCO <=> HNCNH + CO2 # Reaction 10649 rate-constant: {A: 6.9e+11, b: 0.0, Ea: 4.21e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCN + H <=> HNCO + H # Reaction 10650 rate-constant: {A: 3.1e+08, b: 0.84, Ea: 1917.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCN + H <=> NH2 + CO # Reaction 10651 rate-constant: {A: 1.2e+08, b: 0.61, Ea: 2076.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCN + H <=> H2 + NCO # Reaction 10652 rate-constant: {A: 2.4e+08, b: 1.5, Ea: 6617.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCN + O <=> OH + NCO # Reaction 10653 rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4133.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCN + OH <=> H2O + NCO # Reaction 10654 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -248.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCN + NH2 <=> NCO + NH3 # Reaction 10655 rate-constant: {A: 9.2e+05, b: 1.94, Ea: 3646.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO <=> HCN + O # Reaction 10656 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.0e+30, b: -6.03, Ea: 6.0733e+04} - {P: 1.0 atm, A: 4.2e+31, b: -6.12, Ea: 6.121e+04} - {P: 10.0 atm, A: 5.9e+31, b: -5.85, Ea: 6.1935e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + H <=> HCN + OH # Reaction 10657 rate-constant: {A: 7.2e+10, b: 0.841, Ea: 8612.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + O <=> HCO + NO # Reaction 10658 rate-constant: {A: 6.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + O <=> NCO + OH # Reaction 10659 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + OH <=> CO + H2NO # Reaction 10660 rate-constant: {A: 1.0e+13, b: 0.0, Ea: -1490.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + OH <=> HCO + HNO # Reaction 10661 rate-constant: {A: 6.0e+12, b: 0.0, Ea: -1490.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + CN <=> HCN + NCO # Reaction 10662 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNO + NCO <=> HCN + NO + CO # Reaction 10663 rate-constant: {A: 9.6e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + M <=> N + CO + M # Reaction 10664 type: three-body rate-constant: {A: 2.2e+14, b: 0.0, Ea: 5.405e+04} efficiencies: {N2: 1.5} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + H <=> CO + NH # Reaction 10665 rate-constant: {A: 7.2e+13, b: 0.0, Ea: 1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + O <=> NO + CO # Reaction 10666 rate-constant: {A: 2.0e+15, b: -0.5, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + OH <=> HON + CO # Reaction 10667 rate-constant: {A: 5.3e+12, b: -0.07, Ea: 5126.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + OH <=> H + CO + NO # Reaction 10668 rate-constant: {A: 8.3e+12, b: -0.05, Ea: 1.8042e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + HO2 <=> HNCO + O2 # Reaction 10669 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + O2 <=> NO + CO2 # Reaction 10670 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + NO <=> N2O + CO # Reaction 10671 rate-constant: {A: 4.0e+19, b: -2.19, Ea: 1743.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + NO <=> N2 + CO2 # Reaction 10672 rate-constant: {A: 1.5e+21, b: -2.74, Ea: 1824.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + NO2 <=> CO + NO + NO # Reaction 10673 rate-constant: {A: 2.5e+11, b: 0.0, Ea: -707.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + NO2 <=> CO2 + N2O # Reaction 10674 rate-constant: {A: 3.0e+12, b: 0.0, Ea: -707.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + HNO <=> HNCO + NO # Reaction 10675 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + HONO <=> HNCO + NO2 # Reaction 10676 rate-constant: {A: 3.6e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + NH3 <=> HNCO + NH2 # Reaction 10677 rate-constant: {A: 2.8e+04, b: 2.48, Ea: 980.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + N <=> N2 + CO # Reaction 10678 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCO + NCO => CO + CO + N2 # Reaction 10679 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN <=> CH2CN + H # Reaction 10680 rate-constant: {A: 7.9e+14, b: 0.0, Ea: 9.494e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + H <=> HCN + CH3 # Reaction 10681 rate-constant: {A: 4.4e+10, b: 0.8, Ea: 6800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + H <=> HNC + CH3 # Reaction 10682 rate-constant: {A: 2.8e+15, b: -0.32, Ea: 2.003e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + H <=> CH2CN + H2 # Reaction 10683 rate-constant: {A: 6.0e+04, b: 3.01, Ea: 8522.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + O <=> CH3 + NCO # Reaction 10684 rate-constant: {A: 6.0e+09, b: 1.8, Ea: 8130.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + O <=> CH2CN + OH # Reaction 10685 rate-constant: {A: 4.7e+08, b: 1.18, Ea: 1.436e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + OH <=> CH2CN + H2O # Reaction 10686 rate-constant: {A: 2.0e+07, b: 2.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + CH3 <=> CH2CN + CH4 # Reaction 10687 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CN + CN <=> CH2CN + HCN # Reaction 10688 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CN + O <=> CH2O + CN # Reaction 10689 rate-constant: {A: 1.3e+12, b: 0.64, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2OH + CN <=> CH2CN + OH # Reaction 10690 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CO + NO2 <=> NO + CO2 # Reaction 10691 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 3.38e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CO + N2O <=> N2 + CO2 # Reaction 10692 rate-constant: {A: 2.7e+11, b: 0.0, Ea: 2.0237e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CO2 + N <=> NO + CO # Reaction 10693 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 2.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CO2 + CN <=> NCO + CO # Reaction 10694 rate-constant: {A: 3.7e+06, b: 2.16, Ea: 2.69e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HOCO + NO <=> CO + HONO # Reaction 10695 rate-constant: {A: 1.5e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + NO2 <=> HONO + HCO # Reaction 10696 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + NO2 <=> HNO2 + HCO # Reaction 10697 rate-constant: {A: 0.11, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + CN <=> HCO + HCN # Reaction 10698 rate-constant: {A: 1700.0, b: 2.72, Ea: -1427.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2O + NCO <=> HNCO + HCO # Reaction 10699 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + NO <=> HNO + CO # Reaction 10700 rate-constant: {A: 6.9e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + HNO <=> NO + CH2O # Reaction 10701 rate-constant: {A: 0.58, b: 3.84, Ea: 115.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + NO2 <=> NO + CO2 + H # Reaction 10702 rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + NO2 <=> HONO + CO # Reaction 10703 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + NO2 <=> NO + CO + OH # Reaction 10704 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCO + NCO <=> HNCO + CO # Reaction 10705 rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + NH2 <=> CH3 + NH3 # Reaction 10706 rate-constant: {A: 1500.0, b: 3.01, Ea: 9940.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + NO2 <=> CH3 + HONO # Reaction 10707 duplicate: true rate-constant: {A: 0.11, b: 4.28, Ea: 2.63e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + NO2 <=> CH3 + HONO # Reaction 10708 duplicate: true rate-constant: {A: 74.0, b: 3.42, Ea: 3.31e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + NO2 <=> CH3 + HNO2 # Reaction 10709 rate-constant: {A: 0.4, b: 4.18, Ea: 3.12e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + CN <=> CH3 + HCN # Reaction 10710 rate-constant: {A: 8.6e+05, b: 2.3, Ea: -32.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH4 + NCO <=> CH3 + HNCO # Reaction 10711 rate-constant: {A: 9.8e+12, b: 0.0, Ea: 8120.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH2 <=> CH4 + NH # Reaction 10712 rate-constant: {A: 2.8e+06, b: 1.94, Ea: 9210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH2 <=> CH2 + NH3 # Reaction 10713 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 7570.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH <=> CH2NH + H # Reaction 10714 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH <=> N + CH4 # Reaction 10715 rate-constant: {A: 8.2e+05, b: 1.87, Ea: 5852.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + N <=> H2CN + H # Reaction 10716 rate-constant: {A: 7.1e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + H2NO <=> CH3O + NH2 # Reaction 10717 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + H2NO <=> CH4 + HNO # Reaction 10718 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 2961.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + HNO <=> NO + CH4 # Reaction 10719 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + HNO <=> CH3NO + H # Reaction 10720 rate-constant: {A: 8100.0, b: 2.4, Ea: 6160.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NO <=> HCN + H2O # Reaction 10721 rate-constant: {A: 0.15, b: 3.52, Ea: 3950.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NO <=> H2CN + OH # Reaction 10722 rate-constant: {A: 0.15, b: 3.52, Ea: 3950.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NO2 <=> CH3O + NO # Reaction 10723 rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + CN <=> CH2CN + H # Reaction 10724 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + HOCN <=> CH3CN + OH # Reaction 10725 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 2000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2 + N2 <=> HCN + NH # Reaction 10726 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 7.4e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2 + N <=> HCN + H # Reaction 10727 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2 + NO <=> HCNO + H # Reaction 10728 rate-constant: {A: 3.1e+12, b: 0.0, Ea: -378.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2 + NO <=> HCN + OH # Reaction 10729 rate-constant: {A: 3.9e+11, b: 0.0, Ea: -378.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2 + NO2 <=> CH2O + NO # Reaction 10730 rate-constant: {A: 5.9e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + NH3 <=> CH2NH2 + H # Reaction 10731 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + NO <=> HCN + OH # Reaction 10732 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + NO <=> CH2 + NO # Reaction 10733 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2(S) + N2O <=> CH2O + N2 # Reaction 10734 rate-constant: {A: 3.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + N2 <=> H + NCN # Reaction 10735 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.9e+08, b: 1.06, Ea: 1.596e+04} - {P: 0.03 atm, A: 5.9e+08, b: 1.06, Ea: 1.595e+04} - {P: 0.1 atm, A: 6.2e+08, b: 1.05, Ea: 1.596e+04} - {P: 0.3 atm, A: 9.0e+08, b: 1.01, Ea: 1.612e+04} - {P: 1.0 atm, A: 2.5e+09, b: 0.89, Ea: 1.662e+04} - {P: 3.0 atm, A: 9.2e+09, b: 0.75, Ea: 1.741e+04} - {P: 10.0 atm, A: 3.0e+10, b: 0.62, Ea: 1.848e+04} - {P: 30.0 atm, A: 3.8e+10, b: 0.62, Ea: 1.946e+04} - {P: 100.0 atm, A: 9.5e+09, b: 0.81, Ea: 2.034e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + N2 <=> HNCN # Reaction 10736 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 6.0e+23, b: -4.41, Ea: 1.441e+04} - {P: 0.03 atm, A: 7.3e+23, b: -4.3, Ea: 1.476e+04} - {P: 0.1 atm, A: 7.3e+23, b: -4.17, Ea: 1.52e+04} - {P: 0.3 atm, A: 4.8e+23, b: -4.0, Ea: 1.557e+04} - {P: 1.0 atm, A: 1.4e+23, b: -3.74, Ea: 1.582e+04} - {P: 3.0 atm, A: 1.7e+22, b: -3.38, Ea: 1.584e+04} - {P: 10.0 atm, A: 6.8e+20, b: -2.9, Ea: 1.569e+04} - {P: 30.0 atm, A: 1.8e+19, b: -2.37, Ea: 1.543e+04} - {P: 100.0 atm, A: 3.1e+17, b: -1.78, Ea: 1.524e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NH3 <=> H2CN + H + H # Reaction 10737 rate-constant: {A: 4.4e+13, b: 0.0, Ea: -630.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + N <=> CN + H # Reaction 10738 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NO <=> CO + NH # Reaction 10739 rate-constant: {A: 9.1e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NO <=> NCO + H # Reaction 10740 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NO <=> HCN + O # Reaction 10741 rate-constant: {A: 7.9e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NO <=> CN + OH # Reaction 10742 rate-constant: {A: 1.1e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NO <=> HCO + N # Reaction 10743 rate-constant: {A: 6.8e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + NO2 <=> HCO + NO # Reaction 10744 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CN + N <=> C + N2 # Reaction 10745 rate-constant: {A: 5.9e+14, b: -0.4, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH + N2O <=> HCN + NO # Reaction 10746 rate-constant: {A: 1.9e+13, b: 0.0, Ea: -511.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C + NO <=> CN + O # Reaction 10747 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C + NO <=> CO + N # Reaction 10748 rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C + N2O <=> CN + NO # Reaction 10749 rate-constant: {A: 4.8e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OH + NO2 <=> HONO + CH2OH # Reaction 10750 rate-constant: {A: 150.0, b: 3.32, Ea: 2.0035e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3OH + NO2 <=> HNO2 + CH2OH # Reaction 10751 rate-constant: {A: 2400.0, b: 2.9, Ea: 2.747e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + HNO <=> NO + CH3OH # Reaction 10752 rate-constant: {A: 3.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + NO <=> HNO + CH2O # Reaction 10753 duplicate: true rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2017.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + NO <=> HNO + CH2O # Reaction 10754 duplicate: true rate-constant: {A: 2.5e+18, b: -2.56, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + NO2 <=> HONO + CH2O # Reaction 10755 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 2285.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2OH + HNO <=> NO + CH3OH # Reaction 10756 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2OH + NO <=> HNCO + H2O # Reaction 10757 rate-constant: {A: 1.0e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2OH + NO2 <=> HONO + CH2O # Reaction 10758 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O2 + NO <=> CH3O + NO2 # Reaction 10759 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + NH2 <=> C2H5 + NH3 # Reaction 10760 rate-constant: {A: 45.0, b: 3.46, Ea: 5600.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + NO2 <=> C2H5 + HONO # Reaction 10761 duplicate: true rate-constant: {A: 3.3, b: 3.84, Ea: 2.39e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + NO2 <=> C2H5 + HONO # Reaction 10762 duplicate: true rate-constant: {A: 85.0, b: 3.45, Ea: 3.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + NO2 <=> C2H5 + HNO2 # Reaction 10763 rate-constant: {A: 320.0, b: 3.19, Ea: 2.65e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + CN <=> C2H5 + HCN # Reaction 10764 rate-constant: {A: 1.2e+08, b: 1.8, Ea: -994.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H6 + NCO <=> C2H5 + HNCO # Reaction 10765 rate-constant: {A: 1.5e-09, b: 6.89, Ea: -2910.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + N <=> C2H4 + NH # Reaction 10766 rate-constant: {A: 4.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + N <=> CH3 + H2CN # Reaction 10767 rate-constant: {A: 2.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + NO2 <=> C2H5O + NO # Reaction 10768 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + NH2 <=> C2H3 + NH3 # Reaction 10769 rate-constant: {A: 5.3e+12, b: 0.0, Ea: 1.0274e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + NO <=> HCN + CH2O # Reaction 10770 rate-constant: {A: 7.0e+21, b: -3.382, Ea: 1025.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + HONO <=> C2H4 + NO2 # Reaction 10771 rate-constant: {A: 8.1e+05, b: 1.87, Ea: 5504.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + HNO2 <=> C2H4 + NO2 # Reaction 10772 rate-constant: {A: 8.1e+05, b: 1.87, Ea: 4838.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H3 + NO2 <=> CH2CHO + NO # Reaction 10773 rate-constant: {A: 7.7e+14, b: -0.6, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H2 + NCO <=> HCCO + HCN # Reaction 10774 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 1815.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H + NH3 <=> C2H2 + NH2 # Reaction 10775 rate-constant: {A: 7.2e+12, b: 0.0, Ea: -735.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H + NO <=> HCN + CO # Reaction 10776 rate-constant: {A: 4.6e+13, b: 0.0, Ea: 570.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H + NO <=> CN + HCO # Reaction 10777 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 570.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H + NO2 <=> HCCO + NO # Reaction 10778 rate-constant: {A: 4.6e+13, b: 0.0, Ea: -258.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2 + N2 <=> CN + CN # Reaction 10779 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 4.173e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2 + NO <=> C2O + N # Reaction 10780 rate-constant: {A: 2.3e+13, b: 0.0, Ea: 8640.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5O + NO <=> CH3CHO + HNO # Reaction 10781 rate-constant: {A: 6.6e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5O + NO2 <=> CH3CHO + HONO # Reaction 10782 rate-constant: {A: 1.7e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC2H4OH + NO2 => CH2O + CH2OH + NO # Reaction 10783 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHO + NO2 <=> CH2CO + HONO # Reaction 10784 rate-constant: {A: 2.0e+15, b: -0.68, Ea: 1430.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CO + NO2 => CH3 + CO2 + NO # Reaction 10785 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCCO + N <=> HCN + CO # Reaction 10786 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCCO + NO <=> HCNO + CO # Reaction 10787 rate-constant: {A: 7.5e+12, b: 0.0, Ea: -676.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCCO + NO <=> HCN + CO2 # Reaction 10788 rate-constant: {A: 2.1e+12, b: 0.0, Ea: -676.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCCO + NO2 <=> HCNO + CO2 # Reaction 10789 rate-constant: {A: 1.6e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2O + NO <=> CO + NCO # Reaction 10790 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 670.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2O + NO2 <=> CO2 + NCO # Reaction 10791 rate-constant: {A: 5.1e+13, b: 0.0, Ea: 125.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + M <=> C + N2 + M # Reaction 10792 type: three-body rate-constant: {A: 8.9e+14, b: 0.0, Ea: 6.21e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + NCN <=> HNCN # Reaction 10793 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.9e+23, b: -4.34, Ea: 5347.0} - {P: 0.03 atm, A: 3.3e+25, b: -4.71, Ea: 4102.0} - {P: 0.1 atm, A: 5.6e+27, b: -5.13, Ea: 3741.0} - {P: 0.3 atm, A: 1.7e+29, b: -5.36, Ea: 3947.0} - {P: 1.0 atm, A: 1.5e+30, b: -5.43, Ea: 4415.0} - {P: 3.0 atm, A: 2.6e+30, b: -5.34, Ea: 4870.0} - {P: 10.0 atm, A: 1.2e+30, b: -5.09, Ea: 5275.0} - {P: 30.0 atm, A: 1.9e+29, b: -4.72, Ea: 5476.0} - {P: 100.0 atm, A: 5.1e+27, b: -4.15, Ea: 5370.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + H <=> HCN + N # Reaction 10794 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.2e+11, b: 0.71, Ea: 5321.0} - {P: 0.03 atm, A: 2.2e+11, b: 0.71, Ea: 5321.0} - {P: 0.1 atm, A: 2.2e+11, b: 0.71, Ea: 5321.0} - {P: 0.3 atm, A: 2.2e+11, b: 0.71, Ea: 5321.0} - {P: 1.0 atm, A: 2.2e+11, b: 0.71, Ea: 5321.0} - {P: 3.0 atm, A: 2.2e+11, b: 0.71, Ea: 5321.0} - {P: 10.0 atm, A: 2.2e+11, b: 0.71, Ea: 5322.0} - {P: 30.0 atm, A: 2.3e+11, b: 0.7, Ea: 5327.0} - {P: 100.0 atm, A: 2.5e+11, b: 0.69, Ea: 5371.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + H <=> HNC + N # Reaction 10795 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.9e-04, b: 4.7, Ea: 2440.0} - {P: 0.03 atm, A: 3.9e-04, b: 4.7, Ea: 2440.0} - {P: 0.1 atm, A: 4.0e-04, b: 4.7, Ea: 2440.0} - {P: 0.3 atm, A: 4.0e-04, b: 4.7, Ea: 2438.0} - {P: 1.0 atm, A: 4.3e-04, b: 4.69, Ea: 2434.0} - {P: 3.0 atm, A: 4.9e-04, b: 4.67, Ea: 2423.0} - {P: 10.0 atm, A: 7.1e-04, b: 4.62, Ea: 2408.0} - {P: 30.0 atm, A: 1.7e-03, b: 4.52, Ea: 2622.0} - {P: 100.0 atm, A: 9.6e-03, b: 4.32, Ea: 3641.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + O <=> CN + NO # Reaction 10796 rate-constant: {A: 2.5e+13, b: 0.17, Ea: -34.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + OH <=> NCNOH # Reaction 10797 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.6e+31, b: -6.65, Ea: 2718.0} - {P: 0.03 atm, A: 2.9e+31, b: -6.59, Ea: 2940.0} - {P: 0.05 atm, A: 3.8e+31, b: -6.55, Ea: 3042.0} - {P: 0.1 atm, A: 2.2e+32, b: -6.7, Ea: 3421.0} - {P: 0.3 atm, A: 1.6e+32, b: -6.51, Ea: 3578.0} - {P: 1.0 atm, A: 1.8e+32, b: -6.37, Ea: 3924.0} - {P: 3.0 atm, A: 5.4e+31, b: -6.08, Ea: 4106.0} - {P: 10.0 atm, A: 6.5e+30, b: -5.67, Ea: 4217.0} - {P: 30.0 atm, A: 2.2e+29, b: -5.11, Ea: 4086.0} - {P: 100.0 atm, A: 1.5e+27, b: -4.35, Ea: 3691.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + OH <=> NCO + NH # Reaction 10798 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 8.6e+14, b: -0.95, Ea: 734.0} - {P: 0.03 atm, A: 2.6e+15, b: -1.08, Ea: 1128.0} - {P: 0.05 atm, A: 5.4e+15, b: -1.17, Ea: 1391.0} - {P: 0.1 atm, A: 1.7e+16, b: -1.3, Ea: 1843.0} - {P: 0.3 atm, A: 1.4e+17, b: -1.55, Ea: 2791.0} - {P: 1.0 atm, A: 1.7e+18, b: -1.83, Ea: 4143.0} - {P: 3.0 atm, A: 1.0e+19, b: -2.03, Ea: 5607.0} - {P: 10.0 atm, A: 2.2e+19, b: -2.08, Ea: 7339.0} - {P: 30.0 atm, A: 6.4e+18, b: -1.88, Ea: 8866.0} - {P: 100.0 atm, A: 6.3e+16, b: -1.25, Ea: 1.022e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + OH <=> HCN + NO # Reaction 10799 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.9e+05, b: 2.04, Ea: 1505.0} - {P: 0.03 atm, A: 6.9e+05, b: 1.94, Ea: 1748.0} - {P: 0.05 atm, A: 1.2e+06, b: 1.87, Ea: 1902.0} - {P: 0.1 atm, A: 2.9e+06, b: 1.76, Ea: 2163.0} - {P: 0.3 atm, A: 1.9e+07, b: 1.54, Ea: 2727.0} - {P: 1.0 atm, A: 2.6e+08, b: 1.22, Ea: 3593.0} - {P: 3.0 atm, A: 4.1e+09, b: 0.89, Ea: 4624.0} - {P: 10.0 atm, A: 7.1e+10, b: 0.56, Ea: 5985.0} - {P: 30.0 atm, A: 3.9e+11, b: 0.38, Ea: 7329.0} - {P: 100.0 atm, A: 2.6e+11, b: 0.48, Ea: 8655.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + O2 <=> NCO + NO # Reaction 10800 rate-constant: {A: 1.3e+12, b: 0.0, Ea: 2.3167e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + NO <=> CN + N2O # Reaction 10801 rate-constant: {A: 1.9e+12, b: 0.0, Ea: 6280.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + NCN <=> CN + CN + N2 # Reaction 10802 rate-constant: {A: 3.7e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCN + H2 <=> HNCN + H # Reaction 10803 rate-constant: {A: 4.1e+13, b: 0.0, Ea: 2.41e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCN + O <=> HNC + NO # Reaction 10804 rate-constant: {A: 1.2e+14, b: -0.05, Ea: 72.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCN + O <=> NH + NCO # Reaction 10805 rate-constant: {A: 5.6e+13, b: -0.05, Ea: 72.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCN + O <=> CN + HNO # Reaction 10806 rate-constant: {A: 9.4e+12, b: -0.05, Ea: 72.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCN + OH <=> NCN + H2O # Reaction 10807 rate-constant: {A: 1.0e+05, b: 2.48, Ea: -1887.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCN + O2 <=> NCN + HO2 # Reaction 10808 rate-constant: {A: 1.3e+08, b: 1.28, Ea: 2.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH <=> NCO + NH # Reaction 10809 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 2.1e+35, b: -7.73, Ea: 5.642e+04} - {P: 0.03 atm, A: 4.0e+35, b: -7.67, Ea: 5.687e+04} - {P: 0.05 atm, A: 4.0e+35, b: -7.61, Ea: 5.708e+04} - {P: 0.1 atm, A: 8.5e+36, b: -7.93, Ea: 5.793e+04} - {P: 0.3 atm, A: 8.6e+34, b: -7.2, Ea: 5.79e+04} - {P: 1.0 atm, A: 5.8e+36, b: -7.62, Ea: 5.964e+04} - {P: 3.0 atm, A: 1.0e+36, b: -7.27, Ea: 6.054e+04} - {P: 10.0 atm, A: 7.1e+34, b: -6.81, Ea: 6.164e+04} - {P: 30.0 atm, A: 6.2e+32, b: -6.1, Ea: 6.24e+04} - {P: 100.0 atm, A: 1.9e+29, b: -4.97, Ea: 6.285e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH => NCNO + H # Reaction 10810 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 9.9e-28, b: 8.75, Ea: 5.068e+04} - {P: 0.03 atm, A: 1500.0, b: 0.49, Ea: 7.177e+04} - {P: 0.05 atm, A: 1.6e-16, b: 5.85, Ea: 5.696e+04} - {P: 0.1 atm, A: 1.6e-04, b: 2.58, Ea: 6.416e+04} - {P: 0.3 atm, A: 0.93, b: 1.66, Ea: 6.419e+04} - {P: 1.0 atm, A: 2.1e+10, b: -1.12, Ea: 6.684e+04} - {P: 3.0 atm, A: 1.5e+15, b: -2.31, Ea: 6.706e+04} - {P: 10.0 atm, A: 5.9e+20, b: -3.63, Ea: 6.841e+04} - {P: 30.0 atm, A: 1.7e+24, b: -4.35, Ea: 6.914e+04} - {P: 100.0 atm, A: 9.2e+26, b: -4.81, Ea: 6.996e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH <=> HCN + NO # Reaction 10811 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1.5e+23, b: -4.81, Ea: 5.257e+04} - {P: 0.03 atm, A: 1.2e+24, b: -4.88, Ea: 5.381e+04} - {P: 0.05 atm, A: 5.4e+24, b: -4.97, Ea: 5.449e+04} - {P: 0.1 atm, A: 1.2e+27, b: -5.53, Ea: 5.596e+04} - {P: 0.3 atm, A: 1.7e+27, b: -5.35, Ea: 5.696e+04} - {P: 1.0 atm, A: 4.2e+30, b: -6.14, Ea: 5.926e+04} - {P: 3.0 atm, A: 2.1e+31, b: -6.14, Ea: 6.046e+04} - {P: 10.0 atm, A: 3.4e+31, b: -5.99, Ea: 6.165e+04} - {P: 30.0 atm, A: 5.3e+30, b: -5.57, Ea: 6.246e+04} - {P: 100.0 atm, A: 4.3e+28, b: -4.78, Ea: 6.295e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH + H <=> HNCN + OH # Reaction 10812 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH + O => NCNO + OH # Reaction 10813 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH + O <=> CN + HONO # Reaction 10814 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNOH + OH => NCNO + H2O # Reaction 10815 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNO + H => HNC + NO # Reaction 10816 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NCNO + O => NCO + NO # Reaction 10817 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCNH + H <=> HNCN + H2 # Reaction 10818 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCNH + O <=> HNCN + OH # Reaction 10819 rate-constant: {A: 3.4e+08, b: 1.5, Ea: 4630.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNCNH + OH <=> HNCN + H2O # Reaction 10820 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -89.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NO (+M) <=> CH3NO (+M) # Reaction 10821 type: falloff low-P-rate-constant: {A: 2.5e+16, b: 0.0, Ea: -2841.0} high-P-rate-constant: {A: 9.0e+12, b: 0.0, Ea: 192.0} Troe: {A: 5.0, T3: 1.0e-30, T1: 120.0, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + H <=> CH2NO + H2 # Reaction 10822 rate-constant: {A: 4.4e+08, b: 1.5, Ea: 378.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + O <=> CH2NO + OH # Reaction 10823 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 3616.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + OH <=> CH2NO + H2O # Reaction 10824 rate-constant: {A: 3.6e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + CH3 <=> CH2NO + CH4 # Reaction 10825 rate-constant: {A: 7.9e+05, b: 1.87, Ea: 5415.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + NH2 <=> CH2NO + NH3 # Reaction 10826 rate-constant: {A: 2.8e+06, b: 1.94, Ea: 1073.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + O <=> CH3 + NO2 # Reaction 10827 rate-constant: {A: 1.7e+06, b: 2.08, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO + OH <=> CH3 + HONO # Reaction 10828 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 994.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO <=> HNCO + H # Reaction 10829 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 6.9e+41, b: -9.3, Ea: 5.1702e+04} - {P: 1.0 atm, A: 2.3e+42, b: -9.11, Ea: 5.3838e+04} - {P: 10.0 atm, A: 1.7e+38, b: -7.64, Ea: 5.3579e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + H <=> CH3 + NO # Reaction 10830 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + H <=> HCNO + H2 # Reaction 10831 rate-constant: {A: 4.8e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + O <=> CH2O + NO # Reaction 10832 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + O <=> HCNO + OH # Reaction 10833 rate-constant: {A: 3.3e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + OH <=> CH2OH + NO # Reaction 10834 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + OH <=> HCNO + H2O # Reaction 10835 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + O2 <=> CH2O + NO2 # Reaction 10836 rate-constant: {A: 1.1e+23, b: -3.29, Ea: 3895.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + CH3 <=> C2H5 + NO # Reaction 10837 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + CH3 <=> HCNO + CH4 # Reaction 10838 rate-constant: {A: 1.6e+06, b: 1.87, Ea: -1113.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + NH2 <=> CH2NH2 + NO # Reaction 10839 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO + NH2 <=> HCNO + NH3 # Reaction 10840 rate-constant: {A: 1.8e+06, b: 1.94, Ea: -1152.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + NO <=> C2H5NO # Reaction 10841 rate-constant: {A: 1.4e+11, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + H => C2H4 + NO + H2 # Reaction 10842 rate-constant: {A: 9.8e+13, b: 0.0, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + H <=> CH3CHNO + H2 # Reaction 10843 rate-constant: {A: 4.4e+08, b: 1.5, Ea: 378.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + O => C2H4 + NO + OH # Reaction 10844 rate-constant: {A: 1.1e-07, b: 6.5, Ea: 274.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + O <=> CH3CHNO + OH # Reaction 10845 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 3616.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + OH => C2H4 + NO + H2O # Reaction 10846 rate-constant: {A: 9.2e+06, b: 2.0, Ea: 990.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + OH <=> CH3CHNO + H2O # Reaction 10847 rate-constant: {A: 3.6e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + HO2 => C2H4 + NO + H2O2 # Reaction 10848 rate-constant: {A: 1.1e+05, b: 2.5, Ea: 1.685e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO + O2 => C2H4 + NO + HO2 # Reaction 10849 rate-constant: {A: 7.3e+05, b: 2.5, Ea: 4.916e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNO <=> C2H4 + NO # Reaction 10850 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNO + H <=> CHCHNO + H2 # Reaction 10851 rate-constant: {A: 4.4e+08, b: 1.5, Ea: 378.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNO + H <=> C2H3 + HNO # Reaction 10852 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 2782.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNO + O <=> CHCHNO + OH # Reaction 10853 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 3616.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNO + O <=> C2H3 + NO2 # Reaction 10854 rate-constant: {A: 1.7e+08, b: 2.08, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNO + OH <=> CHCHNO + H2O # Reaction 10855 rate-constant: {A: 3.6e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNO + OH <=> C2H3 + HONO # Reaction 10856 rate-constant: {A: 2.5e+12, b: 0.0, Ea: 994.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCHNO <=> C2H2 + NO # Reaction 10857 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 890.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 <=> CH3 + NO2 # Reaction 10858 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0066 atm, A: 2.68e+50, b: -11.48, Ea: 7.1011e+04} - {P: 0.0394 atm, A: 1.04e+48, b: -10.68, Ea: 6.7928e+04} - {P: 0.0788 atm, A: 1.19e+48, b: -10.6, Ea: 6.7175e+04} - {P: 0.1 atm, A: 3.78e+50, b: -11.15, Ea: 7.2239e+04} - {P: 0.1575 atm, A: 9.51e+47, b: -10.47, Ea: 6.694e+04} - {P: 1.0 atm, A: 2.93e+49, b: -10.52, Ea: 7.3097e+04} - {P: 10.0 atm, A: 1.39e+46, b: -9.27, Ea: 7.3087e+04} - {P: 100.0 atm, A: 5.22e+21, b: -1.56, Ea: 6.1309e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 <=> CH3O + NO # Reaction 10859 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.851e+48, b: -11.02, Ea: 6.6953e+04} - {P: 0.2 atm, A: 1.644e+48, b: -10.88, Ea: 6.7057e+04} - {P: 0.5 atm, A: 4.932e+47, b: -10.635, Ea: 6.7138e+04} - {P: 1.0 atm, A: 4.932e+47, b: -10.635, Ea: 6.7138e+04} - {P: 2.0 atm, A: 2.333e+46, b: -10.11, Ea: 6.7089e+04} - {P: 5.0 atm, A: 1.349e+45, b: -9.66, Ea: 6.6924e+04} - {P: 10.0 atm, A: 1.002e+44, b: -9.265, Ea: 6.6722e+04} - {P: 20.0 atm, A: 6.266e+42, b: -8.85, Ea: 6.6507e+04} - {P: 50.0 atm, A: 6.266e+42, b: -7.85, Ea: 6.6507e+04} - {P: 100.0 atm, A: 9.078e+39, b: -7.875, Ea: 6.6229e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 <=> HCNO + H2O # Reaction 10860 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0066 atm, A: 4.45e+41, b: -10.11, Ea: 6.6464e+04} - {P: 0.1 atm, A: 1.66e+39, b: -9.0, Ea: 6.7452e+04} - {P: 1.0 atm, A: 1.83e+38, b: -8.3, Ea: 6.9462e+04} - {P: 10.0 atm, A: 2.22e+36, b: -7.33, Ea: 7.1024e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + H <=> CH3 + HNO2 # Reaction 10861 rate-constant: {A: 3.3e+12, b: 0.0, Ea: 3730.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + H <=> CH3NO + OH # Reaction 10862 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 3730.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + H <=> CH2NO2 + H2 # Reaction 10863 rate-constant: {A: 4.9e+13, b: 0.0, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + O <=> CH2NO2 + OH # Reaction 10864 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5350.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + OH <=> CH2NO2 + H2O # Reaction 10865 rate-constant: {A: 5.0e+05, b: 2.0, Ea: 1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + HO2 <=> CH2NO2 + H2O2 # Reaction 10866 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 2.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + O2 <=> CH2NO2 + HO2 # Reaction 10867 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 5.7e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + CH3 <=> CH2NO2 + CH4 # Reaction 10868 rate-constant: {A: 0.55, b: 4.0, Ea: 8300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + CH3O <=> CH2NO2 + CH3OH # Reaction 10869 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 7000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NO2 + NO2 <=> CH2NO2 + HONO # Reaction 10870 rate-constant: {A: 3.0e+11, b: 0.0, Ea: 3.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO2 <=> CH2O + NO # Reaction 10871 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.05 atm, A: 5.0e+11, b: 0.0, Ea: 3.6e+04} - {P: 1.0 atm, A: 1.0e+13, b: 0.0, Ea: 3.6e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO2 + H <=> CH3 + NO2 # Reaction 10872 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO2 + O <=> CH2O + NO2 # Reaction 10873 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO2 + OH <=> CH2OH + NO2 # Reaction 10874 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO2 + OH <=> CH2O + HONO # Reaction 10875 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NO2 + CH3 <=> C2H5 + NO2 # Reaction 10876 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 <=> C2H5 + NO2 # Reaction 10877 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.0066 atm, A: 2.68e+50, b: -11.48, Ea: 7.1011e+04} - {P: 0.0394 atm, A: 1.04e+48, b: -10.68, Ea: 6.7928e+04} - {P: 0.0788 atm, A: 1.19e+48, b: -10.6, Ea: 6.7175e+04} - {P: 0.1 atm, A: 3.78e+50, b: -11.15, Ea: 7.2239e+04} - {P: 0.1575 atm, A: 9.51e+47, b: -10.47, Ea: 6.694e+04} - {P: 1.0 atm, A: 2.93e+49, b: -10.52, Ea: 7.3097e+04} - {P: 10.0 atm, A: 1.39e+46, b: -9.27, Ea: 7.3087e+04} - {P: 100.0 atm, A: 5.22e+21, b: -1.56, Ea: 6.1309e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 <=> CH3CH2ONO # Reaction 10878 rate-constant: {A: 2.1e+10, b: 1.0, Ea: 6.066e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + H <=> CH2CH2NO2 + H2 # Reaction 10879 rate-constant: {A: 9.8e+13, b: 0.0, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + H <=> CH3CHNO2 + H2 # Reaction 10880 rate-constant: {A: 2.6e+07, b: 1.65, Ea: 2827.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + H <=> C2H5NO + OH # Reaction 10881 rate-constant: {A: 1.4e+12, b: 0.0, Ea: 3730.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + O <=> CH2CH2NO2 + OH # Reaction 10882 rate-constant: {A: 1.1e-07, b: 6.5, Ea: 274.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + O <=> CH3CHNO2 + OH # Reaction 10883 rate-constant: {A: 1.9e+07, b: 1.85, Ea: 1824.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + OH <=> CH2CH2NO2 + H2O # Reaction 10884 rate-constant: {A: 9.2e+06, b: 2.0, Ea: 990.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + OH <=> CH3CHNO2 + H2O # Reaction 10885 rate-constant: {A: 4.6e+11, b: 0.15, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + OH <=> C2H5OH + NO2 # Reaction 10886 rate-constant: {A: 2.0e+10, b: 0.0, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + HO2 <=> CH2CH2NO2 + H2O2 # Reaction 10887 rate-constant: {A: 1.1e+05, b: 2.5, Ea: 1.685e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + HO2 <=> CH3CHNO2 + H2O2 # Reaction 10888 rate-constant: {A: 8200.0, b: 2.55, Ea: 1.075e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + O2 <=> CH2CH2NO2 + HO2 # Reaction 10889 rate-constant: {A: 7.3e+05, b: 2.5, Ea: 4.916e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + CH3 <=> CH2CH2NO2 + CH4 # Reaction 10890 rate-constant: {A: 220.0, b: 3.18, Ea: 9622.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5NO2 + CH3 <=> CH3CHNO2 + CH4 # Reaction 10891 rate-constant: {A: 730.0, b: 2.99, Ea: 7948.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + NO2 <=> CH2CH2NO2 # Reaction 10892 rate-constant: {A: 9.4e+11, b: 0.0, Ea: 1.4e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNO2 <=> C2H4 + NO2 # Reaction 10893 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2.2e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + NO (+M) <=> CH3ONO (+M) # Reaction 10894 type: falloff low-P-rate-constant: {A: 8.14e+25, b: -2.8, Ea: 0.0} high-P-rate-constant: {A: 6.0e+14, b: -0.6, Ea: 0.0} Troe: {A: 1.0, T3: 1.0e-30, T1: 900.0, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO + H <=> CH3OH + NO # Reaction 10895 rate-constant: {A: 1.2e+11, b: 0.0, Ea: 1900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO + H <=> CH2O + H2 + NO # Reaction 10896 rate-constant: {A: 1.4e+11, b: 0.0, Ea: 1900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO + O <=> CH3O + NO2 # Reaction 10897 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 5210.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO + OH <=> CH3OH + NO2 # Reaction 10898 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 3505.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5O + NO (+M) <=> CH3CH2ONO (+M) # Reaction 10899 type: falloff low-P-rate-constant: {A: 9.43e+19, b: 0.0, Ea: 0.0} high-P-rate-constant: {A: 1.2e+13, b: 0.0, Ea: -143.0} Troe: {A: 0.6, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2ONO + OH <=> C2H5OH + NO2 # Reaction 10900 rate-constant: {A: 1.6e+14, b: 0.0, Ea: 3505.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3O + NO2 (+M) <=> CH3ONO2 (+M) # Reaction 10901 type: falloff low-P-rate-constant: {A: 2.911e+23, b: -1.74, Ea: 0.0} high-P-rate-constant: {A: 2.2e+15, b: -0.88, Ea: 0.0} Troe: {A: 0.6, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO2 + H <=> CH3O + HONO # Reaction 10902 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO2 + O <=> CH3O + NO3 # Reaction 10903 rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5260.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3ONO2 + OH <=> CH3O + HONO2 # Reaction 10904 rate-constant: {A: 4.9e+11, b: 0.0, Ea: 2027.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5O + NO2 (+M) <=> CH3CH2ONO2 (+M) # Reaction 10905 type: falloff low-P-rate-constant: {A: 5.88e+30, b: -4.0, Ea: 0.0} high-P-rate-constant: {A: 5.1e+15, b: -1.0, Ea: 0.0} Troe: {A: 0.6, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2ONO2 + OH <=> C2H5O + HONO2 # Reaction 10906 duplicate: true rate-constant: {A: 2.2e+12, b: 0.0, Ea: 2140.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2ONO2 + OH <=> C2H5O + HONO2 # Reaction 10907 duplicate: true rate-constant: {A: 3.2e+10, b: 0.0, Ea: -250.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH2 <=> CH3NH2 # Reaction 10908 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.3e+54, b: -12.72, Ea: 1.5608e+04} - {P: 1.0 atm, A: 5.1e+52, b: -11.99, Ea: 1.679e+04} - {P: 10.0 atm, A: 1.6e+47, b: -10.15, Ea: 1.5687e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + M <=> CH2NH + H2 + M # Reaction 10909 type: three-body rate-constant: {A: 2.4e+13, b: 0.0, Ea: 1.0726e+05} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + H <=> CH2NH2 + H2 # Reaction 10910 rate-constant: {A: 5.6e+08, b: 1.5, Ea: 5464.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + H <=> CH3NH + H2 # Reaction 10911 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 9706.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + O <=> CH2NH2 + OH # Reaction 10912 rate-constant: {A: 4.0e+08, b: 1.5, Ea: 5196.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + O <=> CH3NH + OH # Reaction 10913 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 6348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + OH <=> CH2NH2 + H2O # Reaction 10914 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + OH <=> CH3NH + H2O # Reaction 10915 rate-constant: {A: 2.4e+06, b: 2.0, Ea: 447.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + CH3 <=> CH2NH2 + CH4 # Reaction 10916 rate-constant: {A: 1.5e+06, b: 1.87, Ea: 9170.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + CH3 <=> CH3NH + CH4 # Reaction 10917 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 8842.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + NH2 <=> CH2NH2 + NH3 # Reaction 10918 rate-constant: {A: 2.8e+06, b: 1.94, Ea: 5494.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH2 + NH2 <=> CH3NH + NH3 # Reaction 10919 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 7143.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH2 <=> CH2NH2 + H # Reaction 10920 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.1e+13, b: -0.13, Ea: 9905.0} - {P: 1.0 atm, A: 1.4e+14, b: -0.43, Ea: 1.1107e+04} - {P: 10.0 atm, A: 7.4e+12, b: 0.0, Ea: 1.2071e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH2 <=> CH3NH + H # Reaction 10921 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.2e+13, b: -0.15, Ea: 1.6144e+04} - {P: 1.0 atm, A: 4.4e+13, b: -0.31, Ea: 1.6641e+04} - {P: 10.0 atm, A: 1.4e+14, b: -0.42, Ea: 1.7863e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + NH2 <=> CH2NH + H2 # Reaction 10922 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.1e+11, b: -0.1, Ea: 1.9095e+04} - {P: 1.0 atm, A: 4.8e+11, b: -0.2, Ea: 1.9403e+04} - {P: 10.0 atm, A: 2.9e+12, b: -0.4, Ea: 2.0506e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 <=> CH2NH + H # Reaction 10923 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.1e+45, b: -10.24, Ea: 4.7817e+04} - {P: 1.0 atm, A: 2.4e+48, b: -10.82, Ea: 5.204e+04} - {P: 10.0 atm, A: 3.2e+46, b: -9.95, Ea: 5.353e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + H <=> CH2NH + H2 # Reaction 10924 rate-constant: {A: 4.8e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + O <=> CH2O + NH2 # Reaction 10925 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + O <=> CH2NH + OH # Reaction 10926 rate-constant: {A: 3.3e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + OH <=> CH2OH + NH2 # Reaction 10927 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + OH <=> CH2NH + H2O # Reaction 10928 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + O2 <=> CH2NH + HO2 # Reaction 10929 rate-constant: {A: 1.0e+22, b: -3.09, Ea: 6756.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + CH3 <=> C2H5 + NH2 # Reaction 10930 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2702.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH2 + CH3 <=> CH2NH + CH4 # Reaction 10931 rate-constant: {A: 1.6e+06, b: 1.87, Ea: -626.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH <=> CH2NH + H # Reaction 10932 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.6e+36, b: -7.92, Ea: 3.6342e+04} - {P: 1.0 atm, A: 1.3e+42, b: -9.24, Ea: 4.134e+04} - {P: 10.0 atm, A: 2.3e+44, b: -9.51, Ea: 4.5244e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH + H <=> CH2NH + H2 # Reaction 10933 rate-constant: {A: 7.2e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH + O <=> CH2NH + OH # Reaction 10934 rate-constant: {A: 5.0e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH + OH <=> CH2NH + H2O # Reaction 10935 rate-constant: {A: 3.6e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NH + CH3 <=> CH2NH + CH4 # Reaction 10936 rate-constant: {A: 2.4e+06, b: 1.87, Ea: -1113.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + H <=> H2CN + H2 # Reaction 10937 rate-constant: {A: 2.4e+08, b: 1.5, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + H <=> HCNH + H2 # Reaction 10938 rate-constant: {A: 3.0e+08, b: 1.5, Ea: 6130.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + O <=> H2CN + OH # Reaction 10939 rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4630.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + O <=> HCNH + OH # Reaction 10940 rate-constant: {A: 2.2e+08, b: 1.5, Ea: 5404.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + O <=> CH2O + NH # Reaction 10941 rate-constant: {A: 1.7e+06, b: 2.08, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + OH <=> H2CN + H2O # Reaction 10942 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -89.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + OH <=> HCNH + H2O # Reaction 10943 rate-constant: {A: 2.4e+06, b: 2.0, Ea: 457.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + CH3 <=> H2CN + CH4 # Reaction 10944 rate-constant: {A: 8.2e+05, b: 1.87, Ea: 7123.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + CH3 <=> HCNH + CH4 # Reaction 10945 rate-constant: {A: 5.3e+05, b: 1.87, Ea: 9687.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + NH2 <=> H2CN + NH3 # Reaction 10946 rate-constant: {A: 9.2e+05, b: 1.94, Ea: 4441.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NH + NH2 <=> HCNH + NH3 # Reaction 10947 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 6090.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN <=> HCN + H # Reaction 10948 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 1.3e+29, b: -6.03, Ea: 2.9894e+04} - {P: 1.0 atm, A: 6.0e+31, b: -6.46, Ea: 3.211e+04} - {P: 10.0 atm, A: 3.5e+29, b: -5.46, Ea: 3.2547e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + H <=> HCN + H2 # Reaction 10949 rate-constant: {A: 2.4e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + O <=> HCN + OH # Reaction 10950 rate-constant: {A: 1.7e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + OH <=> HCN + H2O # Reaction 10951 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.1e+17, b: -1.68, Ea: 318.0} - {P: 0.1 atm, A: 1.2e+06, b: 2.0, Ea: -1192.0} - {P: 1.0 atm, A: 1.5e+19, b: -2.18, Ea: 2166.0} - {P: 1.0 atm, A: 1.2e+06, b: 2.0, Ea: -1192.0} - {P: 10.0 atm, A: 9.5e+21, b: -2.91, Ea: 5633.0} - {P: 10.0 atm, A: 1.2e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + O2 <=> CH2O + NO # Reaction 10952 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 5961.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + NH2 <=> HCN + NH3 # Reaction 10953 rate-constant: {A: 9.2e+05, b: 1.94, Ea: -1152.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + NH <=> HCN + NH2 # Reaction 10954 rate-constant: {A: 1.7e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2CN + N <=> CH2 + N2 # Reaction 10955 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH <=> HCN + H # Reaction 10956 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 7.7e+25, b: -5.2, Ea: 2.1986e+04} - {P: 1.0 atm, A: 6.1e+28, b: -5.69, Ea: 2.4271e+04} - {P: 10.0 atm, A: 6.2e+26, b: -4.77, Ea: 2.4818e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH + H <=> H2CN + H # Reaction 10957 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH + H <=> HCN + H2 # Reaction 10958 rate-constant: {A: 2.4e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH + O <=> HNCO + H # Reaction 10959 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH + O <=> HCN + OH # Reaction 10960 rate-constant: {A: 1.7e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH + OH <=> HCN + H2O # Reaction 10961 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HCNH + CH3 <=> HCN + CH4 # Reaction 10962 rate-constant: {A: 8.2e+05, b: 1.87, Ea: -1113.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 <=> C2H4 + NH3 # Reaction 10963 rate-constant: {A: 6.2e+67, b: -15.944, Ea: 9.9348e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5 + NH2 (+M) <=> CH3CH2NH2 (+M) # Reaction 10964 type: falloff low-P-rate-constant: {A: 2.2e+30, b: -3.85, Ea: 0.0} high-P-rate-constant: {A: 7.2e+12, b: 0.42, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + H <=> CH3CH2NH2 # Reaction 10965 rate-constant: {A: 1.7e+13, b: 0.22, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + H <=> CH3CH2NH2 # Reaction 10966 rate-constant: {A: 5.4e+13, b: 0.16, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + H <=> CH2CH2NH2 + H2 # Reaction 10967 rate-constant: {A: 1.2e+07, b: 1.8, Ea: 5100.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + H <=> CH3CHNH2 + H2 # Reaction 10968 rate-constant: {A: 2.6e+07, b: 1.65, Ea: 2830.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + H <=> CH3CH2NH + H2 # Reaction 10969 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 9700.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + O <=> CH2CH2NH2 + OH # Reaction 10970 rate-constant: {A: 9.4e+07, b: 1.7, Ea: 5460.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + O <=> CH3CHNH2 + OH # Reaction 10971 rate-constant: {A: 6.8e+12, b: 0.0, Ea: 1275.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + O <=> CH3CH2NH + OH # Reaction 10972 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 6348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + OH <=> CH2CH2NH2 + H2O # Reaction 10973 rate-constant: {A: 1.6e+12, b: 0.0, Ea: 1300.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + OH <=> CH3CHNH2 + H2O # Reaction 10974 rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + OH <=> CH3CH2NH + H2O # Reaction 10975 rate-constant: {A: 2.4e+06, b: 2.0, Ea: 447.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + HO2 <=> CH2CH2NH2 + H2O2 # Reaction 10976 rate-constant: {A: 1.2e+04, b: 2.55, Ea: 1.575e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + HO2 <=> CH3CHNH2 + H2O2 # Reaction 10977 rate-constant: {A: 8200.0, b: 2.55, Ea: 1.075e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + CH3 <=> CH2CH2NH2 + CH4 # Reaction 10978 rate-constant: {A: 220.0, b: 3.18, Ea: 9620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + CH3 <=> CH3CHNH2 + CH4 # Reaction 10979 rate-constant: {A: 730.0, b: 2.99, Ea: 7950.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + CH3 <=> CH3CH2NH + CH4 # Reaction 10980 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 8842.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + NH2 <=> CH2CH2NH2 + NH3 # Reaction 10981 rate-constant: {A: 220.0, b: 3.18, Ea: 9620.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + NH2 <=> CH3CHNH2 + NH3 # Reaction 10982 rate-constant: {A: 730.0, b: 2.99, Ea: 7950.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH2 + NH2 <=> CH3CH2NH + NH3 # Reaction 10983 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 7140.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H4 + NH2 <=> CH2CH2NH2 # Reaction 10984 rate-constant: {A: 1.2e+11, b: 0.0, Ea: 3955.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + H <=> CH2CHNH2 + H2 # Reaction 10985 rate-constant: {A: 1.8e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + O <=> CH2O + CH2NH2 # Reaction 10986 rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + OH <=> CH2CHNH2 + H2O # Reaction 10987 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + HO2 => CH2O + OH + CH2NH2 # Reaction 10988 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + O2 <=> CH2CHNH2 + HO2 # Reaction 10989 rate-constant: {A: 3.7e+16, b: -1.63, Ea: 3418.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + HCO <=> CH3CH2NH2 + CO # Reaction 10990 rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CH2NH2 + CH3 <=> CH2CHNH2 + CH4 # Reaction 10991 rate-constant: {A: 1.2e+13, b: -0.32, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + H (+M) <=> CH3CHNH2 (+M) # Reaction 10992 type: falloff low-P-rate-constant: {A: 2.0e+39, b: -6.642, Ea: 5769.0} high-P-rate-constant: {A: 1.4e+09, b: 1.463, Ea: 1355.0} Troe: {A: -0.569, T3: 299.0, T1: 9147.0, T2: 152.4} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 <=> CH3CHNH + H # Reaction 10993 rate-constant: {A: 1.1e+45, b: -10.24, Ea: 4.7817e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + H <=> CH2CHNH2 + H2 # Reaction 10994 rate-constant: {A: 4.9e+08, b: 1.7, Ea: 588.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + H <=> CH3 + CH2NH2 # Reaction 10995 rate-constant: {A: 8.4e+16, b: -0.891, Ea: 2903.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + H <=> C2H4 + NH3 # Reaction 10996 rate-constant: {A: 4.7e+21, b: -3.02, Ea: 2845.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + H <=> C2H5 + NH2 # Reaction 10997 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + O <=> CH3 + H2NCHO # Reaction 10998 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + O <=> CH2CHNH2 + OH # Reaction 10999 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + OH <=> CH2CHNH2 + H2O # Reaction 11000 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + HO2 => CH3 + OH + H2NCHO # Reaction 11001 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + O2 <=> CH2CHNH2 + HO2 # Reaction 11002 rate-constant: {A: 6.7e+20, b: -3.02, Ea: 2504.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + HCO <=> CH3CH2NH2 + CO # Reaction 11003 rate-constant: {A: 1.2e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH2 + CH3 <=> CH2CHNH2 + CH4 # Reaction 11004 rate-constant: {A: 1.8e+13, b: 0.0, Ea: -769.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH <=> CH2NH + CH3 # Reaction 11005 rate-constant: {A: 1.9e+10, b: 0.0, Ea: 2.35e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH <=> CH3CHNH + H # Reaction 11006 rate-constant: {A: 1.6e+36, b: -7.92, Ea: 3.6342e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH + H <=> CH3 + CH2NH2 # Reaction 11007 rate-constant: {A: 1.4e+12, b: 0.701, Ea: 346.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH + H <=> CH3CHNH + H2 # Reaction 11008 rate-constant: {A: 7.2e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH + O <=> CH3CHNH + OH # Reaction 11009 rate-constant: {A: 5.0e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH + OH <=> CH3CHNH + H2O # Reaction 11010 rate-constant: {A: 3.6e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CH2NH + CH3 <=> CH3CHNH + CH4 # Reaction 11011 rate-constant: {A: 2.4e+06, b: 1.87, Ea: -1113.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCHNH2 + H (+M) <=> CH2CHNH2 (+M) # Reaction 11012 type: falloff low-P-rate-constant: {A: 2.1e+24, b: -1.3, Ea: 0.0} high-P-rate-constant: {A: 3.9e+13, b: 0.2, Ea: 0.0} Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH2 + H (+M) <=> CH2CHNH2 (+M) # Reaction 11013 type: falloff low-P-rate-constant: {A: 2.1e+24, b: -1.3, Ea: 0.0} high-P-rate-constant: {A: 3.9e+13, b: 0.2, Ea: 0.0} Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + H <=> CHCHNH2 + H2 # Reaction 11014 rate-constant: {A: 240.0, b: 3.63, Ea: 1.1266e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + H <=> CH2CNH2 + H2 # Reaction 11015 rate-constant: {A: 240.0, b: 3.63, Ea: 1.1266e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + H <=> CH2CHNH + H2 # Reaction 11016 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 9700.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + O <=> CH3 + H2NCO # Reaction 11017 duplicate: true rate-constant: {A: 3.9e+12, b: 0.0, Ea: 1494.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + O <=> CH3 + H2NCO # Reaction 11018 duplicate: true rate-constant: {A: 6.2e+13, b: 0.0, Ea: 6855.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + O <=> CH2CHNH + OH # Reaction 11019 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 6348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + OH <=> CHCHNH2 + H2O # Reaction 11020 rate-constant: {A: 0.13, b: 4.2, Ea: -860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + OH <=> CH2CNH2 + H2O # Reaction 11021 rate-constant: {A: 0.13, b: 4.2, Ea: -860.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + OH <=> CH2CHNH + H2O # Reaction 11022 rate-constant: {A: 2.4e+06, b: 2.0, Ea: 447.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + CH3 <=> CHCHNH2 + CH4 # Reaction 11023 rate-constant: {A: 6.0e+07, b: 1.56, Ea: 1.663e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + CH3 <=> CH2CNH2 + CH4 # Reaction 11024 rate-constant: {A: 6.0e+07, b: 1.56, Ea: 1.663e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + CH3 <=> CH2CHNH + CH4 # Reaction 11025 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 8842.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + NH2 <=> CHCHNH2 + NH3 # Reaction 11026 rate-constant: {A: 5.3e+12, b: 0.0, Ea: 1.0274e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + NH2 <=> CH2CNH2 + NH3 # Reaction 11027 rate-constant: {A: 5.3e+12, b: 0.0, Ea: 1.0274e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH2 + NH2 <=> CH2CHNH + NH3 # Reaction 11028 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 7143.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH <=> CH2CHNH2 # Reaction 11029 rate-constant: {A: 5.0e+18, b: -2.4965, Ea: 6.7995e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + H <=> CH3CHNH # Reaction 11030 rate-constant: {A: 5.8e+13, b: 0.18, Ea: -125.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + HCNH <=> CH3CHNH # Reaction 11031 rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + H <=> CH2CHNH2 + H # Reaction 11032 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + H <=> CH3CNH + H2 # Reaction 11033 rate-constant: {A: 4.7e+13, b: -0.35, Ea: 3000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + H <=> CH2CHNH + H2 # Reaction 11034 rate-constant: {A: 1.9e+12, b: 0.4, Ea: 5359.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + H <=> CH3CHN + H2 # Reaction 11035 rate-constant: {A: 2.4e+08, b: 1.5, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + O <=> CH3CNH + OH # Reaction 11036 rate-constant: {A: 1.8e+18, b: -1.9, Ea: 2975.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + O <=> CH2CHNH + OH # Reaction 11037 rate-constant: {A: 3.7e+13, b: -0.2, Ea: 3556.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + O <=> CH3CHN + OH # Reaction 11038 rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4630.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + OH <=> CH3CNH + H2O # Reaction 11039 rate-constant: {A: 2.4e+11, b: 0.3, Ea: -1000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + OH <=> CH2CHNH + H2O # Reaction 11040 rate-constant: {A: 3.0e+13, b: -0.6, Ea: 800.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + OH <=> CH3CHN + H2O # Reaction 11041 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -89.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + CH3 <=> CH3CNH + CH4 # Reaction 11042 rate-constant: {A: 3.9e-07, b: 5.8, Ea: 2200.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + CH3 <=> CH2CHNH + CH4 # Reaction 11043 rate-constant: {A: 25.0, b: 3.15, Ea: 5727.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + CH3 <=> CH3CHN + CH4 # Reaction 11044 rate-constant: {A: 8.2e+05, b: 1.87, Ea: 7123.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHNH + NH2 <=> CH3CHN + NH3 # Reaction 11045 rate-constant: {A: 9.2e+05, b: 1.94, Ea: 4441.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + C2H2 <=> CHCHNH2 # Reaction 11046 rate-constant: {A: 7.8e-18, b: 8.31, Ea: 7430.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + H (+M) <=> CHCHNH2 (+M) # Reaction 11047 type: falloff low-P-rate-constant: {A: 6.3e+31, b: -4.664, Ea: 3780.0} high-P-rate-constant: {A: 1.7e+10, b: 1.266, Ea: 2709.0} Troe: {A: 0.7878, T3: -1.0212e+04, T1: 1.0e+30} efficiencies: {H2: 2.0, CO: 2.0, CO2: 3.0, H2O: 5.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCHNH2 + H <=> CHCNH2 + H2 # Reaction 11048 rate-constant: {A: 4.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCHNH2 + OH <=> CHCNH2 + H2O # Reaction 11049 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCHNH2 + O2 <=> CHOCHO + NH2 # Reaction 11050 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCHNH2 + CH3 <=> CHCNH2 + CH4 # Reaction 11051 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + H (+M) <=> CH2CNH2 (+M) # Reaction 11052 type: falloff low-P-rate-constant: {A: 6.3e+31, b: -4.664, Ea: 3780.0} high-P-rate-constant: {A: 1.7e+10, b: 1.266, Ea: 2709.0} Troe: {A: 0.7878, T3: -1.0212e+04, T1: 1.0e+30} efficiencies: {H2: 2.0, CO: 2.0, CO2: 3.0, H2O: 5.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH2 + H <=> CHCNH2 + H2 # Reaction 11053 rate-constant: {A: 4.5e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH2 + O <=> CH2CO + NH2 # Reaction 11054 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH2 + OH <=> CHCNH2 + H2O # Reaction 11055 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH2 + O2 <=> CHOCHO + NH2 # Reaction 11056 rate-constant: {A: 4.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH2 + CH3 <=> CHCNH2 + CH4 # Reaction 11057 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + H <=> CH3 + HCNH # Reaction 11058 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + H <=> CH3CNH + H # Reaction 11059 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + H <=> CH2CNH + H2 # Reaction 11060 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + O <=> CH2CNH + OH # Reaction 11061 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + OH <=> CH2CNH + H2O # Reaction 11062 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + OH <=> CH2OH + HCNH # Reaction 11063 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHNH + O2 <=> CH2O + CO + NH2 # Reaction 11064 rate-constant: {A: 5.7e+17, b: -1.757, Ea: 1.1067e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH <=> CH3 + HNC # Reaction 11065 rate-constant: {A: 6.5e+18, b: -2.52, Ea: 3.3e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH <=> CH3CN + H # Reaction 11066 rate-constant: {A: 7.7e+25, b: -5.2, Ea: 2.4e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + H <=> CH3 + HCNH # Reaction 11067 rate-constant: {A: 2.1e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + H <=> CH2CNH + H2 # Reaction 11068 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + H <=> CH3CN + H2 # Reaction 11069 rate-constant: {A: 2.4e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + O <=> CH3 + HNCO # Reaction 11070 rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + O <=> CH2CNH + OH # Reaction 11071 rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + O <=> CH3CN + OH # Reaction 11072 rate-constant: {A: 1.7e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + OH <=> CH2CNH + H2O # Reaction 11073 rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + OH <=> CH3CN + H2O # Reaction 11074 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + O2 <=> CH2O + CO + NH2 # Reaction 11075 rate-constant: {A: 1.9e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + CH3 <=> CH2CNH + CH4 # Reaction 11076 rate-constant: {A: 5.3e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CNH + CH3 <=> CH3CN + CH4 # Reaction 11077 rate-constant: {A: 8.2e+05, b: 1.87, Ea: -1113.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3 + HCN <=> CH3CHN # Reaction 11078 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 9900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + H <=> CH3CN + H2 # Reaction 11079 rate-constant: {A: 2.4e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + H <=> CH2CHN + H2 # Reaction 11080 rate-constant: {A: 9.0e+13, b: 0.0, Ea: 1.51e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) + H2 <=> CH3CHN + H # Reaction 11081 rate-constant: {A: 7.2e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + O <=> CH3CN + OH # Reaction 11082 rate-constant: {A: 1.7e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + OH <=> CH3CN + H2O # Reaction 11083 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + OH <=> CH2CHN + H2O # Reaction 11084 rate-constant: {A: 1100.0, b: 3.0, Ea: 2780.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + OH <=> CH2CHN(S) + H2O # Reaction 11085 rate-constant: {A: 4.4e+13, b: -0.3485, Ea: -727.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHN + NH2 <=> CH3CN + NH3 # Reaction 11086 rate-constant: {A: 9.2e+05, b: 1.94, Ea: -1152.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + H <=> CHCNH + H2 # Reaction 11087 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 9706.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + O <=> CHCNH + OH # Reaction 11088 rate-constant: {A: 3.3e+08, b: 1.5, Ea: 6348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + O <=> HCCO + NH2 # Reaction 11089 rate-constant: {A: 1.4e+07, b: 2.0, Ea: 1900.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + OH <=> CHCNH + H2O # Reaction 11090 rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + CH3 <=> CHCNH + CH4 # Reaction 11091 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 8842.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH2 + NH2 <=> CHCNH + NH3 # Reaction 11092 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 7143.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH <=> CH3CN # Reaction 11093 rate-constant: {A: 2.5e+13, b: 0.0, Ea: 7.03e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + H <=> CH3CN + H # Reaction 11094 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + H <=> CH3 + HNC # Reaction 11095 rate-constant: {A: 3.3e+10, b: 0.851, Ea: 2840.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + H <=> CHCNH + H2 # Reaction 11096 rate-constant: {A: 3.0e+07, b: 2.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + H <=> CH2CN + H2 # Reaction 11097 rate-constant: {A: 2.4e+08, b: 1.5, Ea: 7322.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + O <=> CH2 + HNCO # Reaction 11098 rate-constant: {A: 1.8e+12, b: 0.0, Ea: 1350.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + O <=> CHCNH + OH # Reaction 11099 rate-constant: {A: 2.0e+07, b: 2.0, Ea: 1.0e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + O <=> CH2CN + OH # Reaction 11100 rate-constant: {A: 1.7e+08, b: 1.5, Ea: 4630.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + OH <=> CH2OH + HNC # Reaction 11101 rate-constant: {A: 1.0e+12, b: 0.0, Ea: -1013.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + OH <=> CH3 + HNCO # Reaction 11102 rate-constant: {A: 6.7e+11, b: 0.0, Ea: -1013.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + OH <=> CHCNH + H2O # Reaction 11103 rate-constant: {A: 1.0e+07, b: 2.0, Ea: 3000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + OH <=> CH2CN + H2O # Reaction 11104 rate-constant: {A: 1.2e+06, b: 2.0, Ea: -89.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + CH3 <=> CH2CN + CH4 # Reaction 11105 rate-constant: {A: 8.2e+05, b: 1.87, Ea: 7123.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CNH + NH2 <=> CH2CN + NH3 # Reaction 11106 rate-constant: {A: 9.2e+05, b: 1.94, Ea: 4441.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN + H <=> CH3 + HCN # Reaction 11107 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN + O <=> CH2O + HCN # Reaction 11108 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN + O2 <=> CH2O + HNCO # Reaction 11109 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) + M <=> CH2CHN + M # Reaction 11110 type: three-body rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} efficiencies: {H: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) + H <=> CH2CHN + H # Reaction 11111 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) + H <=> CH3 + HCN # Reaction 11112 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) <=> C-C2H3N # Reaction 11113 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 4000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) <=> CH3CN # Reaction 11114 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 8000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) + O => HCO + HCN + H # Reaction 11115 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2CHN(S) + OH => CH2O + HCN + H # Reaction 11116 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C-C2H3N <=> CH3CN # Reaction 11117 rate-constant: {A: 4.7e+13, b: 0.0, Ea: 4.15e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C-C2H3N + H <=> CH2NCH2 # Reaction 11118 rate-constant: {A: 9.8e+09, b: 1.212, Ea: 1969.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C-C2H3N + H <=> CH2CHNH # Reaction 11119 rate-constant: {A: 1.1e+10, b: 1.229, Ea: 2422.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C-C2H3N + O => H2CN + HCO # Reaction 11120 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C-C2H3N + O => C2H3 + NO # Reaction 11121 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C-C2H3N + OH => H2CN + CH2O # Reaction 11122 rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH + H <=> CH2 + HNC # Reaction 11123 rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH + O <=> H + CO + HNC # Reaction 11124 rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH + OH <=> HCO + HCNH # Reaction 11125 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH + O2 <=> HNCO + HCO # Reaction 11126 rate-constant: {A: 4.9e+12, b: -0.142, Ea: 1150.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH + O2 <=> HNC + CO + OH # Reaction 11127 rate-constant: {A: 1.6e+11, b: -0.02, Ea: 1020.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CHCNH + O2 <=> HNC + HCO + O # Reaction 11128 rate-constant: {A: 220.0, b: 2.69, Ea: 3540.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO (+M) <=> CO + NH3 (+M) # Reaction 11129 type: falloff low-P-rate-constant: {A: 8.3e+14, b: 0.0, Ea: 4.9084e+04} high-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 7.5514e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + M <=> HCO + NH2 + M # Reaction 11130 type: three-body rate-constant: {A: 1.4e+16, b: 0.0, Ea: 7.29e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + M <=> H2NCO + H + M # Reaction 11131 type: three-body rate-constant: {A: 4.6e+15, b: 0.0, Ea: 6.42e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + H <=> H2NCO + H2 # Reaction 11132 rate-constant: {A: 1.3e+13, b: 0.0, Ea: 6955.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + H <=> HCO + NH3 # Reaction 11133 rate-constant: {A: 1.0e+13, b: 0.0, Ea: 1.91e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + O <=> H2NCO + OH # Reaction 11134 rate-constant: {A: 4.0e+08, b: 1.5, Ea: 5196.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + OH <=> H2NCO + H2O # Reaction 11135 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + CH3 <=> H2NCO + CH4 # Reaction 11136 rate-constant: {A: 7.0e+05, b: 2.0, Ea: 9000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCHO + NH2 <=> H2NCO + NH3 # Reaction 11137 rate-constant: {A: 2.0e+06, b: 2.0, Ea: 5000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCO (+M) <=> CO + NH2 (+M) # Reaction 11138 type: falloff low-P-rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2.17e+04} high-P-rate-constant: {A: 5.9e+12, b: 0.0, Ea: 2.5e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCO + H <=> HNCO + H2 # Reaction 11139 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCO + O <=> HNCO + OH # Reaction 11140 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NCO + OH <=> HNCO + H2O # Reaction 11141 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + H (+M) <=> CH3NHCH3 (+M) # Reaction 11142 type: falloff low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6685.0} high-P-rate-constant: {A: 5.2e+17, b: -0.99, Ea: 1580.0} Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 + H <=> CH3NHCH3 # Reaction 11143 rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + H <=> CH3NHCH2 + H2 # Reaction 11144 rate-constant: {A: 5.6e+08, b: 1.5, Ea: 5464.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + H <=> CH3NCH3 + H2 # Reaction 11145 rate-constant: {A: 4.8e+08, b: 1.5, Ea: 9706.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + O <=> CH3NHCH2 + OH # Reaction 11146 rate-constant: {A: 6.1e+12, b: 0.0, Ea: 556.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + O <=> CH3NCH3 + OH # Reaction 11147 rate-constant: {A: 3.0e+12, b: 0.0, Ea: 556.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + OH <=> CH3NHCH2 + H2O # Reaction 11148 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + OH <=> CH3NCH3 + H2O # Reaction 11149 rate-constant: {A: 1.9e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + CH3 <=> CH3NHCH2 + CH4 # Reaction 11150 rate-constant: {A: 1.5e+06, b: 1.87, Ea: 9170.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + CH3 <=> CH3NCH3 + CH4 # Reaction 11151 rate-constant: {A: 1.6e+06, b: 1.87, Ea: 8842.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + NH2 <=> CH3NHCH2 + NH3 # Reaction 11152 rate-constant: {A: 2.8e+06, b: 1.94, Ea: 5494.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH3 + NH2 <=> CH3NCH3 + NH3 # Reaction 11153 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 7143.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 <=> CH3 + CH2NH # Reaction 11154 rate-constant: {A: 9.8e+43, b: -10.302, Ea: 3.7459e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 <=> CH3NCH2 + H # Reaction 11155 rate-constant: {A: 5.9e+44, b: -10.314, Ea: 4.6803e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + H <=> CH3NCH2 + H2 # Reaction 11156 rate-constant: {A: 4.8e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + O <=> CH2O + CH3NH # Reaction 11157 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + O <=> CH3NCH2 + OH # Reaction 11158 rate-constant: {A: 3.3e+08, b: 1.5, Ea: -894.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + OH <=> CH2OH + CH3NH # Reaction 11159 rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + OH <=> CH3NCH2 + H2O # Reaction 11160 rate-constant: {A: 2.4e+06, b: 2.0, Ea: -1192.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + CH3 <=> C2H5 + CH3NH # Reaction 11161 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 2702.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NHCH2 + CH3 <=> CH3NCH2 + CH4 # Reaction 11162 rate-constant: {A: 1.6e+06, b: 1.87, Ea: -626.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 <=> CH3NCH2 + H # Reaction 11163 rate-constant: {A: 1.6e+35, b: -7.544, Ea: 3.8425e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 + H <=> CH3NCH2 + H2 # Reaction 11164 rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 + O <=> CH3NO + CH3 # Reaction 11165 rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 + OH <=> CH3NCH2 + H2O # Reaction 11166 rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 + O2 <=> CH3NO + CH3O # Reaction 11167 rate-constant: {A: 1.0e+09, b: 1.0, Ea: 6000.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH3 + CH3 <=> CH3NCH2 + CH4 # Reaction 11168 rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NCH2 + H <=> CH3NCH2 # Reaction 11169 rate-constant: {A: 5.8e+13, b: 0.18, Ea: -125.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + H <=> CH2NCH2 + H2 # Reaction 11170 rate-constant: {A: 5.6e+08, b: 1.5, Ea: 5464.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + H <=> CH3NCH + H2 # Reaction 11171 rate-constant: {A: 3.0e+08, b: 1.5, Ea: 6130.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + O <=> CH2NCH2 + OH # Reaction 11172 rate-constant: {A: 4.0e+08, b: 1.5, Ea: 5196.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + O <=> CH3NCH + OH # Reaction 11173 rate-constant: {A: 2.2e+08, b: 1.5, Ea: 5404.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + OH <=> CH2NCH2 + H2O # Reaction 11174 rate-constant: {A: 8.0e+12, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + OH <=> CH3NCH + H2O # Reaction 11175 rate-constant: {A: 2.4e+06, b: 2.0, Ea: 457.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + CH3 <=> CH2NCH2 + CH4 # Reaction 11176 rate-constant: {A: 1.5e+06, b: 1.87, Ea: 9170.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + CH3 <=> CH3NCH + CH4 # Reaction 11177 rate-constant: {A: 5.3e+05, b: 1.87, Ea: 9687.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + NH2 <=> CH2NCH2 + NH3 # Reaction 11178 rate-constant: {A: 2.8e+06, b: 1.94, Ea: 5494.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH2 + NH2 <=> CH3NCH + NH3 # Reaction 11179 rate-constant: {A: 1.8e+06, b: 1.94, Ea: 6090.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NCH2 <=> CH3NCH # Reaction 11180 rate-constant: {A: 1.3e+45, b: -10.068, Ea: 6.6111e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NCH2 + H <=> CH3 + H2CN # Reaction 11181 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NCH2 + O <=> CH2O + H2CN # Reaction 11182 rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH2NCH2 + OH <=> CH2OH + H2CN # Reaction 11183 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH <=> CH3 + HCN # Reaction 11184 rate-constant: {A: 8.1e+15, b: -2.375, Ea: 1.4942e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH + H <=> CH2NCH2 + H # Reaction 11185 rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3NCH + O => CH3 + NCO + H # Reaction 11186 rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO2 <=> HONO # Reaction 11187 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.26e+34, b: -7.97, Ea: 4.549e+04} - {P: 0.1 atm, A: 2.77e+33, b: -7.58, Ea: 4.525e+04} - {P: 0.316 atm, A: 1.93e+32, b: -7.18, Ea: 4.494e+04} - {P: 1.0 atm, A: 1.56e+30, b: -6.47, Ea: 4.436e+04} - {P: 3.16 atm, A: 2.17e+27, b: -5.49, Ea: 4.367e+04} - {P: 10.0 atm, A: 4.68e+24, b: -4.52, Ea: 4.332e+04} - {P: 31.6 atm, A: 1.14e+23, b: -3.81, Ea: 4.364e+04} - {P: 100.0 atm, A: 2.03e+22, b: -3.35, Ea: 4.443e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + NO2 <=> OH + NO # Reaction 11188 rate-constant: {A: 1.01e+11, b: 0.84, Ea: -1058.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OH + NO <=> HONO # Reaction 11189 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.02e+21, b: -4.24, Ea: 898.9} - {P: 0.1 atm, A: 5.31e+22, b: -4.24, Ea: 1184.0} - {P: 0.316 atm, A: 1.38e+23, b: -4.22, Ea: 1376.0} - {P: 1.0 atm, A: 3.09e+23, b: -4.17, Ea: 1621.0} - {P: 3.16 atm, A: 5.45e+23, b: -4.09, Ea: 1911.0} - {P: 10.0 atm, A: 6.35e+23, b: -3.97, Ea: 2222.0} - {P: 31.6 atm, A: 3.68e+23, b: -3.75, Ea: 2501.0} - {P: 100.0 atm, A: 7.29e+22, b: -3.41, Ea: 2660.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: OH + NO <=> HNO2 # Reaction 11190 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.16e+18, b: -3.74, Ea: 1405.0} - {P: 0.1 atm, A: 3.03e+18, b: -3.43, Ea: 2618.0} - {P: 0.316 atm, A: 2.23e+18, b: -3.24, Ea: 3248.0} - {P: 1.0 atm, A: 1.43e+18, b: -3.03, Ea: 3899.0} - {P: 3.16 atm, A: 6.91e+17, b: -2.79, Ea: 4535.0} - {P: 10.0 atm, A: 2.04e+17, b: -2.49, Ea: 5125.0} - {P: 31.6 atm, A: 3.07e+16, b: -2.12, Ea: 5648.0} - {P: 100.0 atm, A: 1.95e+15, b: -1.64, Ea: 6099.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + HONO <=> H2 + NO2 # Reaction 11191 rate-constant: {A: 1890.0, b: 2.83, Ea: 1422.7} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + HNO2 <=> H2 + NO2 # Reaction 11192 rate-constant: {A: 2.33e+04, b: 2.77, Ea: -2021.9} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + HONO <=> NO + H2O # Reaction 11193 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.91e+09, b: 0.99, Ea: 4049.0} - {P: 0.1 atm, A: 3.93e+09, b: 0.99, Ea: 4049.0} - {P: 0.316 atm, A: 3.97e+09, b: 0.99, Ea: 4051.0} - {P: 1.0 atm, A: 4.3e+09, b: 0.98, Ea: 4070.0} - {P: 3.16 atm, A: 7.04e+09, b: 0.92, Ea: 4225.0} - {P: 10.0 atm, A: 2.6e+10, b: 0.76, Ea: 4736.0} - {P: 31.6 atm, A: 7.91e+10, b: 0.64, Ea: 5519.0} - {P: 100.0 atm, A: 2.79e+10, b: 0.8, Ea: 6146.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + OH <=> H + HONO # Reaction 11194 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 1060.0, b: 2.76, Ea: 4439.0} - {P: 0.1 atm, A: 1090.0, b: 2.75, Ea: 4450.0} - {P: 0.316 atm, A: 1180.0, b: 2.74, Ea: 4476.0} - {P: 1.0 atm, A: 1480.0, b: 2.72, Ea: 4554.0} - {P: 3.16 atm, A: 2710.0, b: 2.64, Ea: 4768.0} - {P: 10.0 atm, A: 9670.0, b: 2.49, Ea: 5253.0} - {P: 31.6 atm, A: 5.31e+04, b: 2.29, Ea: 6063.0} - {P: 100.0 atm, A: 1.03e+05, b: 2.24, Ea: 6951.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + OH <=> NO + H2O # Reaction 11195 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 5.82e+10, b: 0.4, Ea: 3762.0} - {P: 0.1 atm, A: 5.85e+10, b: 0.4, Ea: 3763.0} - {P: 0.316 atm, A: 5.92e+10, b: 0.4, Ea: 3764.0} - {P: 1.0 atm, A: 6.3e+10, b: 0.39, Ea: 3782.0} - {P: 3.16 atm, A: 9.53e+10, b: 0.34, Ea: 3931.0} - {P: 10.0 atm, A: 2.6e+11, b: 0.23, Ea: 4413.0} - {P: 31.6 atm, A: 3.83e+11, b: 0.2, Ea: 5099.0} - {P: 100.0 atm, A: 4.18e+10, b: 0.51, Ea: 5532.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2O + H2 <=> N2 + H2O # Reaction 11196 rate-constant: {A: 7.0e+12, b: 0.0, Ea: 3.25e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH3 + OH <=> NH2 + H2O # Reaction 11197 rate-constant: {A: 4299.0, b: 2.83021, Ea: -430.8} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + HNO2 <=> NO + H2O # Reaction 11198 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.39e+09, b: 1.07, Ea: 5568.0} - {P: 0.1 atm, A: 3.39e+09, b: 1.07, Ea: 5567.0} - {P: 0.316 atm, A: 3.39e+09, b: 1.07, Ea: 5567.0} - {P: 1.0 atm, A: 3.38e+09, b: 1.07, Ea: 5565.0} - {P: 3.16 atm, A: 3.38e+09, b: 1.07, Ea: 5560.0} - {P: 10.0 atm, A: 3.4e+09, b: 1.07, Ea: 5546.0} - {P: 31.6 atm, A: 4.32e+09, b: 1.04, Ea: 5591.0} - {P: 100.0 atm, A: 1.27e+10, b: 0.91, Ea: 5968.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H + HNO2 <=> HNO + OH # Reaction 11199 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.01 atm, A: 3.61e+07, b: 1.78, Ea: 5565.0} - {P: 0.1 atm, A: 3.61e+07, b: 1.78, Ea: 5566.0} - {P: 0.316 atm, A: 3.62e+07, b: 1.78, Ea: 5567.0} - {P: 1.0 atm, A: 3.65e+07, b: 1.78, Ea: 5570.0} - {P: 3.16 atm, A: 3.74e+07, b: 1.77, Ea: 5580.0} - {P: 10.0 atm, A: 4.14e+07, b: 1.76, Ea: 5617.0} - {P: 31.6 atm, A: 6.23e+07, b: 1.71, Ea: 5770.0} - {P: 100.0 atm, A: 1.81e+08, b: 1.59, Ea: 6233.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + H (+M) <=> NH3 (+M) # Reaction 11200 type: falloff low-P-rate-constant: {A: 3.6e+22, b: -1.76, Ea: 0.0} high-P-rate-constant: {A: 1.6e+14, b: 0.0, Ea: 0.0} Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NO + H (+M) <=> HNO (+M) # Reaction 11201 type: falloff low-P-rate-constant: {A: 2.4e+14, b: 0.206, Ea: -1550.0} high-P-rate-constant: {A: 1.52e+15, b: -0.41, Ea: 0.0} Troe: {A: 0.82, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} efficiencies: {AR: 0.75, O2: 1.5, N2: 1.6, H2: 2.0, CO2: 3.0, H2O: 10.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HO2 <=> H2NO + OH # Reaction 11202 rate-constant: {A: 2.5e+17, b: -1.28, Ea: 1166.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NO <=> N2 + H2O # Reaction 11203 rate-constant: {A: 2.6e+19, b: -2.369, Ea: 870.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + NO <=> NNH + OH # Reaction 11204 rate-constant: {A: 4.3e+10, b: 0.294, Ea: -866.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: H2NO + O2 <=> HNO + HO2 # Reaction 11205 rate-constant: {A: 230.0, b: 2.994, Ea: 1.65e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NH2 + HO2 <=> NH3 + O2 # Reaction 11206 rate-constant: {A: 1.7e+04, b: 1.55, Ea: 2027.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: N2H2 <=> NNH + H # Reaction 11207 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 5.6e+36, b: -7.75, Ea: 7.034e+04} - {P: 1.0 atm, A: 1.8e+40, b: -8.41, Ea: 7.332e+04} - {P: 10.0 atm, A: 3.1e+41, b: -8.42, Ea: 7.6102e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: HNO + NO2 <=> NO + HONO # Reaction 11208 rate-constant: {A: 784.7, b: 3.059, Ea: 3882.4} note: '\Author: QW !FUEL 243(2019) 288 297, G4 / / B3LYP / 6 311+G(D,P) !\Ref: WARNING !\Comment: WARNING' - equation: HNO + O2 <=> NO + HO2 # Reaction 11209 rate-constant: {A: 3.98956e+05, b: 2.3026, Ea: 1.46054e+04} note: '\Author: QW !CCSDT/CBS CALCULATION !\Ref: WARNING !\Comment: WARNING' - equation: N2H3 <=> N2H2 + H # Reaction 11210 type: pressure-dependent-Arrhenius rate-constants: - {P: 0.1 atm, A: 2.3e+43, b: -9.55, Ea: 6.4468e+04} - {P: 1.0 atm, A: 3.6e+47, b: -10.38, Ea: 6.9009e+04} - {P: 10.0 atm, A: 1.8e+45, b: -9.39, Ea: 7.0141e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5O2 + NO <=> C2H5O + NO2 # Reaction 11211 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C3H8 + NO2 <=> NC3H7 + HONO # Reaction 11212 rate-constant: {A: 1.32e+14, b: 0.0, Ea: 3.11e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C3H8+NOX ---------------------------------------------------------------------------------------------------------------------------------- \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C3H8 + NO2 <=> IC3H7 + HONO # Reaction 11213 rate-constant: {A: 1.16e+13, b: 0.0, Ea: 2.819e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7O2 + NO <=> NC3H7O + NO2 # Reaction 11214 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7O2 + NO <=> IC3H7O + NO2 # Reaction 11215 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + NO2 <=> CH3 + CO + HONO # Reaction 11216 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + NO2 <=> C2H5 + CO + HONO # Reaction 11217 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: CH3CHO + NO2 <=> CH3 + CO + HNO2 # Reaction 11218 rate-constant: {A: 0.107, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C2H5CHO + NO2 <=> C2H5 + CO + HNO2 # Reaction 11219 rate-constant: {A: 0.107, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7 + NO2 <=> NC3H7O + NO # Reaction 11220 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7 + NO2 <=> IC3H7O + NO # Reaction 11221 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7 + HNO <=> C3H8 + NO # Reaction 11222 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7 + HNO <=> C3H8 + NO # Reaction 11223 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C4H10 + NO2 <=> PC4H9 + HONO # Reaction 11224 rate-constant: {A: 1.32e+14, b: 0.0, Ea: 3.11e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C3H8+NOX ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C4H10+NOX ---------------------------------------------------------------------------------------------------------------------------------- \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: C4H10 + NO2 <=> SC4H9 + HONO # Reaction 11225 rate-constant: {A: 2.32e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9O2 + NO <=> PC4H9O + NO2 # Reaction 11226 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9O2 + NO <=> SC4H9O + NO2 # Reaction 11227 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + NO2 <=> NC3H7 + CO + HONO # Reaction 11228 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7CHO + NO2 <=> IC3H7 + CO + HONO # Reaction 11229 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC3H7CHO + NO2 <=> NC3H7 + CO + HNO2 # Reaction 11230 rate-constant: {A: 0.107, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: IC3H7CHO + NO2 <=> IC3H7 + CO + HNO2 # Reaction 11231 rate-constant: {A: 0.107, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9 + NO2 <=> PC4H9O + NO # Reaction 11232 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9 + NO2 <=> SC4H9O + NO # Reaction 11233 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9 + HNO <=> C4H10 + NO # Reaction 11234 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: SC4H9 + HNO <=> C4H10 + NO # Reaction 11235 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 348.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + NO2 <=> C5H11-1 + HONO # Reaction 11236 rate-constant: {A: 1.32e+14, b: 0.0, Ea: 3.11e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C4H10+NOX ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C5H12+NOX ---------------------------------------------------------------------------------------------------------------------------------- \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC5H12 + NO2 <=> C5H11-2 + HONO # Reaction 11237 rate-constant: {A: 2.32e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H12 + NO2 <=> C5H11-3 + HONO # Reaction 11238 rate-constant: {A: 1.16e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-1 + NO <=> C5H11O-1 + NO2 # Reaction 11239 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-2 + NO <=> C5H11O-2 + NO2 # Reaction 11240 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11O2-3 + NO <=> C5H11O-3 + NO2 # Reaction 11241 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9CHO + NO2 <=> PC4H9 + CO + HONO # Reaction 11242 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: PC4H9CHO + NO2 <=> PC4H9 + CO + HNO2 # Reaction 11243 rate-constant: {A: 0.107, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-1 + NO2 <=> C5H11O-1 + NO # Reaction 11244 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 + NO2 <=> C5H11O-2 + NO # Reaction 11245 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 + NO2 <=> C5H11O-3 + NO # Reaction 11246 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-1 + HNO <=> NC5H12 + NO # Reaction 11247 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-2 + HNO <=> NC5H12 + NO # Reaction 11248 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C5H11-3 + HNO <=> NC5H12 + NO # Reaction 11249 rate-constant: {A: 1.5e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + NO2 <=> C6H13-1 + HONO # Reaction 11250 rate-constant: {A: 1.32e+14, b: 0.0, Ea: 3.11e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C5H12+NOX ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C6H14+NOX ---------------------------------------------------------------------------------------------------------------------------------- \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC6H14 + NO2 <=> C6H13-2 + HONO # Reaction 11251 rate-constant: {A: 2.32e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC6H14 + NO2 <=> C6H13-3 + HONO # Reaction 11252 rate-constant: {A: 2.32e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-1 + NO <=> C6H13O-1 + NO2 # Reaction 11253 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-2 + NO <=> C6H13O-2 + NO2 # Reaction 11254 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13O2-3 + NO <=> C6H13O-3 + NO2 # Reaction 11255 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11CHO + NO2 <=> C5H11-1 + CO + HONO # Reaction 11256 rate-constant: {A: 1.4e-07, b: 5.64, Ea: 9220.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC5H11CHO + NO2 <=> C5H11-1 + CO + HNO2 # Reaction 11257 rate-constant: {A: 0.107, b: 4.22, Ea: 1.985e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + NO2 <=> PC4H9 + CH3CHO + NO # Reaction 11258 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + NO2 <=> PC4H9 + CH3CHO + NO # Reaction 11259 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + NO2 <=> PC4H9 + CH3CHO + NO # Reaction 11260 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-1 + HNO <=> NC6H14 + NO # Reaction 11261 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-2 + HNO <=> NC6H14 + NO # Reaction 11262 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C6H13-3 + HNO <=> NC6H14 + NO # Reaction 11263 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + NO2 <=> C7H15-1 + HONO # Reaction 11264 rate-constant: {A: 1.32e+14, b: 0.0, Ea: 3.11e+04} note: |- ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C6H14+NOX ---------------------------------------------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------------------------------------- \SUBMECH: C7H16+NOX ---------------------------------------------------------------------------------------------------------------------------------- \Author: WARNING !\Ref: WARNING !\Comment: WARNING - equation: NC7H16 + NO2 <=> C7H15-2 + HONO # Reaction 11265 rate-constant: {A: 2.32e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + NO2 <=> C7H15-3 + HONO # Reaction 11266 rate-constant: {A: 2.32e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: NC7H16 + NO2 <=> C7H15-4 + HONO # Reaction 11267 rate-constant: {A: 1.16e+13, b: 0.0, Ea: 2.81e+04} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1O2 + NO <=> C7H15-1O + NO2 # Reaction 11268 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2O2 + NO <=> C7H15-2O + NO2 # Reaction 11269 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3O2 + NO <=> C7H15-3O + NO2 # Reaction 11270 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4O2 + NO <=> C7H15-4O + NO2 # Reaction 11271 rate-constant: {A: 1.4e+12, b: 0.0, Ea: -715.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + NO2 <=> C5H11-1 + CH3CHO + NO # Reaction 11272 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + NO2 <=> C5H11-1 + CH3CHO + NO # Reaction 11273 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + NO2 <=> C5H11-1 + CH3CHO + NO # Reaction 11274 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + NO2 <=> C5H11-1 + CH3CHO + NO # Reaction 11275 rate-constant: {A: 4.0e+13, b: -0.2, Ea: 0.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-1 + HNO <=> NC7H16 + NO # Reaction 11276 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-2 + HNO <=> NC7H16 + NO # Reaction 11277 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-3 + HNO <=> NC7H16 + NO # Reaction 11278 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: '\Author: WARNING !\Ref: WARNING !\Comment: WARNING' - equation: C7H15-4 + HNO <=> NC7H16 + NO # Reaction 11279 rate-constant: {A: 1.4e+11, b: 0.76, Ea: 349.0} note: |- \Author: WARNING !\Ref: WARNING !\Comment: WARNING ---------------------------------------------------------------------------------------------------------------------------------- \ENDSUBMECH: C7H16+NOX ---------------------------------------------------------------------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_MODULE: NOX ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \END_KINETICS_INPUT