! KINETIC MECHANISM FOR 20 torr ! ELEMENTS H O C AR END SPECIES H H2 C CH CH2 HCH CH3 CH4 O OH H2O C2 C2H C2H2 C2H3 C2H4 CO HCO C2H5 C2H6 CH2O CH3O CH2OH CH3OH O2 HO2 H2O2 C3H2 H2CCCH C3H4CY C3H4 C3H4P AR C2O C3H5 HCCO C3H6 CH2CO HCCOH NC3H7 IC3H7 CH2CHO CH3CO C3H8 CH3CHO CO2 CH3OCH2 CH3OCH3 C4H C4H2 HCCHCCH H2CCCCH C4H4 CH2CHCHCH CH2CHCCH2 HCCCO C4H6-1 C4H612 C4H613 HCCCHO I-C4H7 CH2CHCO CHCHCHO C4H8 CH2CHCHO C2H5CO C2H5CHO CH3COCH3 C5H2(L) C5H3 C5H3(L) C5H4 C5H4(L) C5H5 C5H4H C5H5(L) C5H6 H2C4O C6H C6H2 C6H3 BENZYNE C6H4 C6H5 C6H5(L) C6H6 C6H6F C6H7 C6H813 C6H814 C5H5CH3 C5H4O C5H5O C5H4OH C6H5CH C7H7 C7H8 C6H5O C6H4OH C6H5OH A1C2H*2 C8H6 C6H5CHCH C8H7*2 C8H8 C6H5CO C8H10 C6H5CHO C6H3O2 C6H5CH2OH C7H8O C6H5OCH3 OC6H4O2 PC6H4O2 INDENE* C6H5C3H2 INDENE C6H3O3 A2T1 A2T2 C10H7*1 C10H7*2 C10H8 A2CH2-1 A2CH2-2 A2CH3-1 A2CH3-2 C10H7O-1 C10H7O-2 C10H7OH-1 C10H7OH-2 A2C2H-1*2 A2C2H-2*1 A2C2H-2*3 A2C2H-1 A2C2H-2 A2R5 BIPHEN A2VINP C12H9 HA2R5 BIPHENH A2C2H3-2 C12H10 A2R5H2 C6H5OC6H5 A3*1 A3*2 A3*4 A3*9 A3L*1 A3L*2 A3L*9 A3 A3L A21C6H4 A22C6H4 END ! ! Rate coefficients in form k=A·Tn·exp(-E/RT) ! Units: moles, ccm, seconds, Kelvins and calories per mole) ! REACTIONS ! ! H2,O2, H,OH and O reactions ! H2+OH=H2O+H 2.14E8 1.51 3430.0 ! [Emdee et al. 1992] H2+O2=OH+OH 1.70E13 0.0 47780.0 ! [Miller and Melius 1992] H+O2=OH+O 1.91E14 0.0 16440.0 ! [Emdee et al. 1992] H+O2+M=HO2+M 3.61E17 -0.72 0.0 ! [Miller and Melius 1992] H2O/18.6/ CO2/4.2/ H2/2.9/ CO/2.1/ 2H+M=H2+M 1.00E18 -1.0 0.0 ! [Miller and Melius 1992] 2H+H2=2H2 9.20E16 -0.6 0.0 ! [Miller and Melius 1992] 2H+H2O=H2+H2O 6.00E19 -1.25 0.0 ! [Miller and Melius 1992] 2H+CO2=H2+CO2 5.49E20 -2.0 0.0 ! [Miller and Melius 1992] H+OH+M=H2O+M 8.35E21 -2.0 0.0 ! [Baulch et al. 1992]for argon H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/ ! for argon, Baulch et al. 1972 H+O+M=OH+M 6.02E16 -0.6 0.0 ! [Miller and Melius 1992] H2O/5.0/ OH+H2O2=H2O+HO2 7.08E12 0.0 1430.0 ! [Emdee et al. 1992] OH+OH=O+H2O 1.23E4 2.62 -1878.0 ! [Emdee et al. 1992] O+HO2=OH+O2 1.74E13 0.0 -400.0 ! [Emdee et al. 1992] O+H2=OH+H 5.13E4 2.67 6290.0 ! [Emdee et al. 1992] O+O+M=O2+M 1.89E13 0.0 -1790.0 ! [Tsang and Hampson 1986] for argon H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/ ! for argon, Baulch et al. 1972 O+OH+M=HO2+M 1.00E17 0.0 0.0 ! [Zhang and McKinnon 1995] ! ! ! HO2 peroxyl reactions ! HO2+H=H2O+O 3.00E13 0.0 1070.0 ! [Baulch et al. 1992] HO2+H=H2+O2 6.61E13 0.0 2130.0 ! [Emdee et al. 1992] HO2+H=OH+OH 1.40E14 0.0 1073.0 ! [Miller and Melius 1992] HO2+OH=H2O+O2 7.50E12 0.0 0.0 ! [Miller and Melius 1992] HO2+HO2=H2O2+O2 2.00E12 0.0 0.0 ! [Miller and Melius 1992] ! ! ! H2O2 reactions ! H2O2+M=OH+OH+M 1.81E16 0.0 42920.0 ! [Baulch et al. 1992] for argon H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/ ! for argon H2O2+H=HO2+H2 4.79E13 0.0 7950.0 ! [Emdee et al. 1992] H2O2+H=OH+H2O 1.00E13 0.0 3590.0 ! [Emdee et al. 1992] H2O2+O=OH+HO2 9.55E6 2.0 3970.0 ! [Emdee et al. 1992] H2O2+O=O2+H2O 9.55E6 2. 3970.0 ! [Emdee et al. 1992] ! ! ! HCO (aldehyde) reactions ! HCO+O=CO2+H 3.00E13 0.0 0.0 ! [Miller and Melius 1992] HCO+O2=CO2+OH 3.31E12 -0.4 0.0 ! [Baulch et al. 1992] HCO+HO2=CO2+OH+H 3.00E13 0.0 0.0 ! [Zhang and McKinnon 1995] HCO+CH3O=CH3OH+CO 9.04E13 0.0 0.0 ! [Tsang and Hampson 1986] 2HCO=CH2O+CO 4.52E13 0.0 0.0 ! [Baggott 1986] HCO+O2=CO+HO2 3.30E13 -0.4 0.0 ! [Miller and Melius 1992] HCO+OH=CO+H2O 3.02E13 0.0 0.0 ! [Emdee et al. 1992] HCO+M=H+CO+M 2.50E14 0.0 16802.0 ! [Miller and Melius 1992] HCO+H=CO+H2 9.04E13 0.0 0.0 ! [Baulch et al. 1992] HCO+O=CO+OH 3.00E13 0.0 0.0 ! [Miller and Melius 1992] 2HCO=2CO+H2 3.01E12 0.0 0.0 ! [Zhang and McKinnon 1995] ! ! ! CO, CO2 reactions ! CO+O+M=CO2+M 6.17E14 0.0 3000.0 ! [Tsang and Hampson 1986] H2/3.333/ H2O/16.0/ CO2/5.067/ CO/2.533/ ! for Ar CO+OH=CO2+H 6.32E06 1.50 -497.0 ! [Baulch et al. 1992] CO+O2=CO2+O 2.51E12 0.0 47690.0 ! [Emdee et al. 1992] CO+HO2=CO2+OH 6.03E13 0.0 22950.0 ! [Emdee et al. 1992] ! ! ! CH methine & C reactions ! CH+H2=CH3 3.19E25 -4.99 2710.0 ! [QRRK-HR, 20 torr] CH+H2=HCH+H 2.39E15 -0.39 2890.0 ! [QRRK-HR, 20 torr] CH+O=C+OH 1.52E13 0.0 4732.0 ! [Murrel and Rodriguez 1986] CH+O=CO+H 5.70E13 0.0 0.0 ! [Miller and Melius 1992] CH+O2=CO+OH 3.30E13 0.0 0.0 ! [Baulch et al. 1992] CH+O2=HCO+O 3.30E13 0.0 0.0 ! [Miller and Melius 1992] CH+OH=HCO+H 3.00E13 0.0 0.0 ! [Miller and Melius 1992] CH+OH=C+H2O 4.00E07 2.0 3000.0 ! [Miller and Melius 1992] CH+CO2=HCO+CO 3.40E12 0.0 690.0 ! [Miller and Melius 1992] CH+H=C+H2 1.50E14 0.0 0.0 ! [Miller and Melius 1992] CH+H2O=CH2O+H 1.17E15 -0.75 0.0 ! [Miller and Melius 1992] CH+H2O=CH2OH 5.71E12 0.0 -755.0 ! [Zabarnick et al. 1986] C+O2=CO+O 2.00E13 0.0 0.0 ! [Miller and Melius 1992] C+OH=CO+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992] ! ! ! CH2O formaldehyde reactions ! CH2O+OH=HCO+H2O 3.43E09 1.18 -447.0 ! [Miller and Melius 1992] CH2O+H=HCO+H2 2.19E08 1.8 3000.0 ! [Miller and Melius 1992] CH2O+M=HCO+H+M 3.31E16 0.0 81000.0 ! [Miller and Melius 1992] CH2O+O=HCO+OH 1.80E13 0.0 3080.0 ! [Miller and Melius 1992] CH2O+O2=HO2+HCO 1.23E06 3.0 52060.0 ! [Hidaka et al. 1993] CH2O+HO2=HCO+H2O2 4.40E06 2.0 12000.0 ! [Hidaka et al. 1993] ! ! ! Singlet Methylene reactions ! CH2+CH4=2CH3 4.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+H2=CH3+H 7.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+H2O=HCH+H2O 3.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+H=HCH+H 2.00E14 0.0 0.0 ! [Miller and Melius 1992] CH2+O=H+H+CO 3.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+O=H2+CO 7.83E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+O2=CO2+2H 7.83E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+O2=O+CH2O 7.83E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+O2=H2+CO2 7.83E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+O2=H+CO+OH 7.83E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+OH=CH2O+H 3.01E13 0.0 0.0 ! [Miller and Melius 1992] CH2+CO2=CH2O+CO 3.00E12 0.0 0.0 ! [Miller and Melius 1992] CH2+HO2=CH2O+OH 3.01E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+H2O2=CH3O+OH 3.01E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+HCO=CO+CH3 1.81E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+CH2O=HCO+CH3 1.20E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+O=CH+OH 3.00E14 0.0 11923.0 ! [Frank and Just 1984] ! ! ! Triplet Methylene reactions ! HCH+O=CO+2H 5.00E13 0.0 0.0 ! [Miller and Melius 1992] HCH+O=CO+H2 3.00E13 0.0 0.0 ! [Miller and Melius 1992] HCH+O2=CO2+2H 1.60E12 0.0 1000.0 ! [Miller and Melius 1992] HCH+O2=CH2O+O 5.00E13 0.0 9000.0 ! [Miller and Melius 1992] HCH+O2=CO2+H2 6.90E11 0.0 500.0 ! [Miller and Melius 1992] HCH+O2=CO+H2O 1.90E10 0.0 -1000.0 ! [Miller and Melius 1992] HCH+O2=CO+OH+H 8.60E10 0.0 -500.0 ! [Miller and Melius 1992] HCH+O2=HCO+OH 4.30E10 0.0 -500.0 ! [Miller and Melius 1992] HCH+OH=CH+H2O 1.13E07 2.0 3000.0 ! [Miller and Melius 1992] HCH+OH=CH2O+H 2.50E13 0.0 0.0 ! [Miller and Melius 1992] HCH+CO2=CH2O+CO 1.10E11 0.0 1000.0 ! [Miller and Melius 1992] CH2+M=HCH+M 1.00E13 0.0 0.0 ! [Miller and Melius 1992] H/0.0/ H2O/0.0/ C2H2/0.0/ HCH+HCO=CH3+CO 1.81E13 0.0 0.0 ! [Zhang and McKinnon 1995] HCH+CH3O=CH3+CH2O 1.81E13 0.0 0.0 ! [Zhang and McKinnon 1995] ! ! ! CH3 methyl reactions ! CH3+M=HCH+H+M 2.72E36 -5.309 117084.0 ! [Su and Teitelbaum '94, l.p. limit] CH3+H+M=CH4+M 6.19E23 -1.80 0.0 ! [Baulch et al. 1992, for argon] CH3+H=HCH+H2 6.03E13 0.0 15103.0 ! [Baulch et al. 1992] CH3+O=CH2O+H 7.17E13 0.0 0.0 ! [Lim/Michael '93, Marcy et al. '01] CH3+O=HCO+H2 1.26E13 0.0 0.0 ! [Lim/Michael '93, Marcy et al. '01] CH3+O=CH3O 1.78E14 -2.14 603.0 ! [Dean and Westmoreland 1987] CH3+O2=CH3O+O 7.26E11 0.39 27363.0 ! [Dean and Westmoreland 1987] CH3+OH=CH3OH 1.24E43 -9.49 10471.0 ! [Dean and Westmoreland 1987] CH3+OH=CH2OH+H 1.09E11 0.4 -708.0 ! [Zhang and McKinnon 1995] CH3+OH=CH3O+H 8.93E11 -0.02 13073.0 ! [Dean and Westmoreland 1987] CH3+OH=HCH+H2O 7.50E06 2.0 5000.0 ! [Zhang and McKinnon 1995] CH3+OH=CH2O+H2 3.98E10 -0.02 8765.0 ! [Dean and Westmoreland 1987] CH3+HO2=CH3O+OH 1.81E13 0.0 0.0 ! [Baulch et al. 1992] CH3+HCO=CH4+CO 2.65E13 0.0 0.0 ! [Mulenko 1987] CH3+CH2OH=CH4+CH2O 2.41E12 0.0 0.0 ! [Tsang 1987] CH3+CH3O=CH4+CH2O 2.41E13 0.0 0.0 ! [Tsang et al. 1986] CH3+CH2O=CH4+HCO 7.77E-8 6.10 1970.0 ! [Baulch et al. 1994] CH3+CH3=C2H5+H 8.92E11 -0.005 11850.0 ! [QRRK, HR, 20 torr] CH3+CH3=C2H4+H2 1.00E16 0.0 32030.0 ! [Warnatz 1984] CH3+CH3=C2H6 9.18E49 -11.851 11590.0 ! [QRRK, HR, 20 torr] ! ! ! CH2OH hydroxymethyl Rxns [CH2OH CH3CHOH->hydroxyalkyl radicals] ! CH2OH+M=CH2O+H+M 1.67E24 -2.5 34190.0 ! [Emdee et al. 1992] CH2OH+O=CH2O+OH 1.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2OH+O2=CH2O+HO2 2.41E14 0.0 5000.0 ! [Emdee et al. 1992] CH2OH+OH=CH2O+H2O 1.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2OH+H=CH2O+H2 2.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2OH+HO2=CH2O+H2O2 1.20E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2OH+HCO=CH3OH+CO 1.20E14 0.0 0.0 ! [Zhang and McKinnon 1995] CH2OH+CH2O=CH3OH+HCO 5.54E03 2.81 5682.0 ! [Zhang and McKinnon 1995] 2CH2OH=CH3OH+CH2O 4.82E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2OH+HCO=2CH2O 1.81E14 0.0 0.0 ! [Tsang 1987] ! ! ! CH3O methoxy radical reactions[CH3O C2H5O-> alkoxy radicals] ! CH3O+M=CH2O+H+M 5.42E13 0.0 13490.0 ! [Baulch et al. 1994] CH3O+H=CH2O+H2 2.00E13 0.0 0.0 ! [Miller and Melius 1992] CH3O+OH=CH2O+H2O 1.00E13 0.0 0.0 ! [Miller and Melius 1992] CH3O+O=CH2O+OH 1.00E13 0.0 0.0 ! [Miller and Melius 1992] CH3O+O2=CH2O+HO2 6.30E10 0.0 2600.0 ! [Miller and Melius 1992] CH3O+HO2=CH2O+H2O2 3.01E11 0.0 0.0 ! [Zhang and McKinnon 1995] CH3O+CO=CH3+CO2 1.57E13 0.0 11797.0 ! [Zhang and McKinnon 1995] ! ! ! CH3OH methanol reactions ! CH3OH+M=CH3+OH+M 3.50E16 0.0 66444.0 ! [Zhang and McKinnon 1995] CH3OH+M=CH2OH+H+M 1.75E15 0.0 66444.0 ! [Zhang and McKinnon 1995] CH3OH+M=CH2+H2O+M 7.00E15 0.0 66444.0 ! [Zhang and McKinnon 1995] CH3OH+CH3=CH2OH+CH4 3.19E01 3.17 7172.0 ! [Zhang and McKinnon 1995] CH3OH+CH3=CH3O+CH4 1.45E01 3.10 6935.0 ! [Zhang and McKinnon 1995] CH3OH+HO2=H2O2+CH2OH 9.64E10 0.0 12579.0 ! [Zhang 1987] CH3OH+O=OH+CH2OH 3.80E05 2.5 3080.0 ! [Zhang and McKinnon 1995] CH3OH+O=OH+CH3O 1.00E13 0.0 4684.0 ! [Warnatz 1984] CH3OH+O2=CH2OH+HO2 2.05E13 0.0 44717.0 ! [Zhang and McKinnon 1995] CH3OH+OH=H2O+CH2OH 1.00E13 0.0 1697.0 ! [Zhang and McKinnon 1995] CH3OH+OH=H2O+CH3O 1.00E13 0.0 1697.0 ! [Zhang and McKinnon 1995] CH3OH+CH2OH=CH3OH+CH3O 7.83E09 0.0 12062.0 ! [Tsang 1987] CH3OH+H=CH2OH+H2 3.98E13 0.0 6095.0 ! [Zhang and McKinnon 1995] CH3OH+H=CH3O+H2 3.98E13 0.0 6095.0 ! [Zhang and McKinnon 1995] CH3OH+HCH=CH2OH+CH3 1.58E12 0.0 5736.0 ! [Zhang and McKinnon 1995] ! ! ! CH4 Methane reactions ! CH4+O2=CH3+HO2 7.94E13 0.0 56000.0 ! [Miller and Melius 1992] CH4+H=CH3+H2 1.48E14 0.0 13585.0 ! [Knyazev et al. 1996a] CH4+OH=CH3+H2O 1.57E07 1.83 2780.0 ! [Baulch et al. 1992] CH4+O=CH3+OH 6.92E08 1.56 8490.0 ! [Baulch et al. 1992] CH4+HO2=CH3+H2O2 1.81E11 0.0 18580.0 ! [Emdee et al. 1992] ! ! ! C2O & C2 reactions ! C2O+H=CH+CO 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C2O+O=CO+CO 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C2O+OH=CO+CO+H 2.00E13 0.0 0.0 ! [Miller and Melius 1992] C2O+O2=2CO+O 2.00E13 0.0 0.0 ! [Miller and Melius 1992] C2+OH=C2O+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C2+O2=2CO 5.00E13 0.0 0.0 ! [Miller and Melius 1992] ! ! ! C2H ethynyl reactions ! C2H+M=C2+H+M 4.68E16 0.0 124000.0 ! [Colket 1986] C2H+O=CO+CH 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H+O2=HCO+CO 2.41E12 0.0 0.0 ! [Zhang and McKinnon 1995] C2H+O2=H+CO+CO 3.52E13 0.0 0.0 ! [Miller and Melius 1992] C2H+OH=CH2+CO 1.81E13 0.0 0.0 ! [Tsang et al. 1986] C2H+OH=C2+H2O 4.00E07 2.0 8000.0 ! [Miller and Melius 1992] C+HCH=C2H+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992] CH+HCH=C2H+2H 5.49E22 -2.41 11520.0 ! [Westmoreland 1986] C2+H2=C2H+H 4.00E05 2.4 1000.0 ! [Miller and Melius 1992] ! ! ! HCCO Ketyl reactions ! HCCO+H=CH2+CO 1.00E14 0.0 0.0 ! [Miller and Melius 1992] HCCO+O=2CO+H 1.00E14 0.0 0.0 ! [Miller and Melius 1992] HCCO+H=HCCOH 1.85E39 -8.521 6430.0 ! [QRRK, HR, 20 torr] HCCO+OH=C2O+H2O 3.00E13 0.0 0.0 ! [Miller and Melius 1992] HCCO+O2=2CO+OH 1.46E12 0.0 2500. ! [Emdee et al. 1992] HO2+C2H=HCCO+OH 1.81E13 0.0 0.0 ! [Tsang et al. 1986] C2H+O2=HCCO+O 5.00E13 0.0 1500.0 ! [Baulch et al. 1992] C2H+OH=HCCO+H 2.00E13 0.0 0.0 ! [Miller and Melius 1992] ! ! ! CH2CO reactions ! CH2CO+M=HCH+CO+M 3.60E15 0.0 59235.0 ! [Miller and Melius 1992] H2/2.5/ H2O/16.0/ CO/1.9/ CO2/3.8/ CH4/16.0/ CH3OH/5.0/ CH2CO+O=HCO+HCO 2.00E13 0.0 2293.0 ! [Zhang and McKinnon 1995] CH2CO+O=CH2+CO2 1.75E12 0.0 1350.0 ! [Miller and Melius 1992] CH2CO+H=HCCO+H2 5.00E13 0.0 8000.0 ! [Miller and Melius 1992] CH2CO+O=HCCO+OH 1.00E13 0.0 8000.0 ! [Miller and Melius 1992] CH2O+CH=CH2CO+H 9.46E13 0.0 -515.0 ! [Miller and Melius 1992] CH2+CO=CH2CO 6.00E08 0.0 0.0 ! [QRRK, HR, 20 torr] CH2CO+OH=HCCO+H2O 7.50E12 0.0 2000.0 ! [Miller and Melius 1992] CH2CO+OH=CH2O+HCO 2.80E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2CO+OH=CH3O+CO 2.80E13 0.0 0.0 ! [Baulch et al. 1992] HCCOH+H=CH2CO+H 1.00E13 0.0 0.0 ! [Miller and Melius 1992] ! ! ! C2H2 acetylene reactions ! C2H2+M=C2H+H+M 4.20E16 0.0 107000.0 ! [Miller and Melius 1992] C2H2+O2=C2H+HO2 1.20E13 0.0 74475.0 ! [Zhang and McKinnon 1995] C2H2+H=C2H+H2 6.03E13 0.0 27820.0 ! [Baulch et al. 1992] C2H2+H=CH+CH2 1.02E16 0.0 125076.0 ! [Lee et al. 1993] C2H2+H2=C2H4 1.41E41 -9.06 51130.0 ! [QRRK-HR, 20 torr] C2H2+OH=C2H+H2O 3.37E07 2.0 14000.0 ! [Miller and Melius 1992] C2H2+OH=HCCOH+H 5.04E5 2.3 13500.0 ! [Miller and Melius 1992] C2H2+OH=CH2CO+H 2.18E-4 4.5 -1000.0 ! [Miller and Melius 1992] C2H2+OH=CH3+CO 4.83E-4 4.0 -2000.0 ! [Miller and Melius 1992] CH3OH+C2H=CH3O+C2H2 1.21E12 0.0 0.0 ! [Tsang 1987] CH3OH+C2H=CH2OH+C2H2 6.03E12 0.0 0.0 ! [Tsang 1987] C2H+CH4=C2H2+CH3 1.81E12 0.0 497.0 ! [Tsang et al. 1986] HCCO+CH=C2H2+CO 5.00E13 0.0 0.0 ! [Miller and Melius 1992] HCCO+HCCO=C2H2+2CO 1.00E13 0.0 0.0 ! [Miller and Melius 1992] HO2+C2H2=CH2CO+OH 6.03E09 0.0 7949.0 ! [Tsang et al. 1986] HCO+C2H=C2H2+CO 6.03E13 0.0 0.0 ! [Tsang et al. 1986] C+CH3=C2H2+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+C2H2=HCH+C2H2 4.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+CH2=C2H2+H2 3.01E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH3O+C2H=CH2O+C2H2 2.41E13 0.0 0.0 ! [Zhang and McKinnon 1995] 2HCH=C2H2+H2 4.02E14 -0.47 480.0 ! [Westmoreland 1986] CH+HCH=C2H2+H 2.50E12 -3.68 4190.0 ! [Westmoreland 1986] C2H+CH2OH=C2H2+CH2O 3.61E13 0.0 0.0 ! [Tsang 1987] C2H+C2H=C2H2+C2 1.81E12 0.0 0.0 ! [Tsang et al. 1986] C2H+CH2=CH+C2H2 1.81E13 0.0 0.0 ! [Tsang et al. 1986] C2H2+O=C2H+OH 3.16E15 -0.6 15000.0 ! [Miller and Melius 1992] C2H2+O=HCH+CO 1.40E06 2.09 1562.0 ! [Emdee et al. 1992] C2H2+O=HCCO+H 5.80E6 2.09 1562.0 ! [Emdee et al. 1992] HCH+C2H=CH+C2H2 1.81E13 0.0 0.0 ! [Zhang and McKinnon 1995] ! ! ! C2H3 vinyl radical or ethenyl reactions ! C2H3=C2H2+H 2.74E22 -4.061 37040.0 ! [Knyazev et al. 1996b, 20 torr] C2H3+H=C2H2+H2 1.21E13 0.0 0.0 ! [Baulch et al. 1992] C2H3+O=CH2CO+H 3.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H3+O=C2H2+OH 3.00E13 0.0 0.0 ! [Baulch et al. 1992] C2H3+O=CO+CH3 3.00E13 0.0 0.0 ! [Baulch et al. 1992] CH+HCH=C2H3 3.09E14 -1.98 620.0 ! [Westmoreland 1986] CH+CH3=C2H3+H 3.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2+CH2=C2H3+H 2.00E13 0.0 0.0 ! [Frank and Just 1984] 2HCH=C2H3+H 7.12E21 -3.9 2460.0 ! [Westmoreland 1986] CH2OH+C2H2=C2H3+CH2O 7.30E11 0.0 9004.0 ! [Tsang 1987] C2H3+O=HCO+CH2 3.00E13 0.0 0.0 ! [Baulch et al. 1992] C2H3+O2=CH2O+HCO 4.58E16 -1.39 1015.0 ! [Mebel et al. 1996] C2H3+O2=C2H2+HO2 1.34E06 1.61 -383.0 ! [Mebel et al. 1996] C2H3+OH=C2H2+H2O 2.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H3+C2H=2C2H2 3.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H3+CH=HCH+C2H2 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H3+CH3=C2H2+CH4 1.99E13 0.0 0.0 ! [Fahr et al. 1999] C2H3+CH2=CH3+C2H2 1.81E13 0.0 0.0 ! [Tsang et al. 1986] HCH+C2H3=CH3+C2H2 1.81E13 0.0 0.0 ! [Zhang and McKinnon 1995] ! ! ! C2H4 ethylene reactions ! C2H4+H=C2H3+H2 5.07E07 1.93 12951.0 ! [Knyazev et al. 1996a] C2H4+H=C2H5 8.42E08 1.49 990.0 ! [Tsang et al. 1986] 2HCH=C2H4 1.11E20 -3.43 2070.0 ! [Westmoreland 1986] HCH+CH3=C2H4+H 4.20E13 0.0 0.0 ! [Westmoreland 1986] CH3O+C2H3=CH2O+C2H4 2.41E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2CO+CH2=C2H4+CO 1.60E14 0.0 0.0 ! [Miller and Melius 1992] C2H3+H2O2=C2H4+HO2 1.21E10 0.0 -596.0 ! [Tsang et al. 1986] C2H3+CH2O=C2H4+HCO 5.43E03 2.81 5862.0 ! [Tsang et al. 1986] C2H3+CH2OH=C2H4+CH2O 3.01E13 0.0 0.0 ! [Tsang 1987] CH3+CH2=C2H4+H 4.94E13 -.076 94.0 ! [Westmoreland 1986] CH+CH4=C2H4+H 6.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H4+O=CH3+HCO 1.60E09 1.2 746.0 ! [Miller and Melius 1992] C2H4+OH=C2H3+H2O 2.02E13 0.0 5955.0 ! [Miller and Melius 1992] C2H4+OH=CH3+CH2O 1.05E12 0.0 -916.0 ! [Zhang and McKinnon 1995] C2H4+O2=C2H3+HO2 4.22E13 0.0 57594.0 ! [Zhang and McKinnon 1995] C2H4+CH3=C2H3+CH4 4.16E12 0.0 11128.0 ! [Baulch et al. 1992] C2H4+C2H2=2C2H3 2.41E13 0.0 68360.0 ! [Tsang et al. 1986] C2H3+HCO=C2H4+CO 9.04E13 0.0 0.0 ! [Tsang et al. 1986] ! ! ! C2H5 ethyl reactions ! C2H5+O=C2H4+OH 5.00E13 0.0 0.0 ! [Zhang and McKinnon 1995] C2H5+O=CH2O+CH3 1.61E13 0.0 0.0 ! [Tsang et al. 1986] HO2+C2H5=C2H4+H2O2 3.01E11 0.0 0.0 ! [Tsang et al. 1986] HCH+CH3=C2H5 2.53E20 -3.49 2030.0 ! [Westmoreland 1986] CH3+C2H5=C2H4+CH4 1.95E13 -0.5 0.0 ! [Tsang et al. 1986] CH3+CH2=C2H5 1.11E19 -3.20 1780.0 ! [Westmoreland 1986] C2H+C2H5=C2H2+C2H4 1.81E12 0.0 0.0 ! [Tsang et al. 1986] C2H5+H=C2H4+H2 1.81E12 0.0 0.0 ! [Tsang and Hampson 1986] C2H5+O2=C2H4+HO2 1.92E07 1.02 -2035.0 ! [Miller et al. 2000] 2C2H4=C2H5+C2H3 4.82E14 0.0 71539.0 ! [Tsang et al. 1986] C2H5+OH=C2H4+H2O 2.41E13 0.0 0.0 ! [Tsang and Hampson 1986] C2H5+HO2=CH3+CH2O+OH 2.40E13 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+C2H5=C2H4+CH3 9.03E12 0.0 0.0 ! [Zhang and McKinnon 1995] HCH+C2H5=CH3+C2H4 1.81E13 0.0 0.0 ! [Zhang and McKinnon 1995] ! ! ! C2H6 ethane reactions ! C2H6+CH3=C2H5+CH4 5.50E-1 4.0 8300.0 ! [Miller and Melius 1992] C2H6+H=C2H5+H2 5.40E02 3.5 5210.0 ! [Miller and Melius 1992] C2H6+O=C2H5+OH 3.00E07 2.0 5115.0 ! [Miller and Melius 1992] C2H6+OH=C2H5+H2O 8.70E09 1.05 1810.0 ! [Miller and Melius 1992] C2H6+O2=C2H5+HO2 6.03E13 0.0 51870.0 ! [Baulch et al. 1992] C2H6+HO2=C2H5+H2O2 2.95E11 0.0 14940.0 ! [Tsang and Hampson 1986] HCO+C2H5=C2H6+CO 1.21E14 0.0 0.0 ! [Tsang and Hampson 1986] C2H4+C2H5=C2H3+C2H6 6.32E02 3.13 18010.0 ! [Tsang and Hampson 1986] CH2+C2H6=CH3+C2H5 1.20E14 0.0 0.0 ! [Miller and Melius 1992] C2H6+HCO=C2H5+CH2O 4.70E04 2.7 18233.0 ! [Zhang and McKinnon 1995] 2C2H5=C2H6+C2H4 1.39E12 0.0 0.0 ! [Zhang and McKinnon 1995] C2H3+C2H5=C2H6+C2H2 4.82E11 0.0 0.0 ! [Zhang and McKinnon 1995] C2H2+C2H5=C2H6+C2H 2.71E11 0.0 23446.0 ! [Zhang and McKinnon 1995] ! ! ! Dimethylether (CH3OCH3): Formation and Consumption ! CH3+CH3O=CH3OCH3 1.21E13 0.0 0.0 ! [Tsang/Hampson '86] CH3OCH3+H=CH3OCH2+H2 1.90E13 0.0 5166.0 ! [Faubel et al. '79] CH3OCH3+OH=CH3OCH2+H2O 6.27E12 0.0 739.0 ! [Tully/Droege '87] CH3OCH3+O=CH3OCH2+OH 5.00E13 0.0 4571.0 ! [Herron '88] CH3OCH3+CH3=CH3OCH2+CH4 3.55E12 0.0 11800.0 ! [Batt et al. '82] CH3OCH2=CH3+CH2O 1.60E13 0.0 25440.0 ! [Sehested et al. 1997] ! ! ! Formation and Consumption of the Acetaldehyde Radical (CH2CHO) ! CH+CH2O=CH2CHO 9.64E13 0.0 -517.0 ! [Baulch '92] C2H4+O=CH2CHO+H 1.21E06 2.08 0.0 ! [Baulch '92] C3H6+O=CH2CHO+CH3 1.08E06 2.15 -795.0 ! [Tsang '91; Knyazev '92] C4H8+O=CH2CHO+C2H5 5.14E06 1.95 -596.0 ! [Ko et al.'91/Koda et al.'91] CH2CHO=CH2CO+H 1.58E13 0.0 34970.0 ! [Colket et al. '75] CH2CHO=CH3CO 1.00E13 0.0 47100.0 ! [Colket et al. '75] ! ! ! CH3CO Formation and Consumption ! CH3CO=CH3+CO 8.74E42 -8.62 22424.0 ! [Tsang/Hampson '86] CH3CO+CH3=CH3COCH3 4.04E15 -0.80 0.0 ! [Tsang/Hampson '86] CH3CO+CH3=CH2CO+CH4 6.06E14 -0.80 0.0 ! [Hassinen et al. '90] CH3CO+O=CH3+CO2 9.64E12 0.0 0.0 ! [Tsang/Hampson '86] CH3CO+OH=CH2CO+H2O 1.21E13 0.0 0.0 ! [Tsang/Hampson '86] CH3CO+H=CH3+HCO 3.30E13 0.0 0.0 ! [Bartels et al. '90] ! ! ! Acetaldehyde (CH3CHO) and acetone (CH3COCH3) ! IC3H7+HO2=CH3CHO+CH3+OH 2.41E13 0.0 0.0 ! [Tsang '88] IC3H7+O=CH3CHO+CH3 4.82E13 0.0 0.0 ! [Tsang '88] IC3H7+O=CH3COCH3+H 4.82E13 0.0 0.0 ! [Tsang '88] C2H4+HO2=CH3CHO+OH 6.03E09 0.0 7949.0 ! [Tsang/Hampson '86] C2H5+O=CH3CHO+H 6.62E13 0.0 0.0 ! [Baulch '92] C2H5+O2=CH3CHO+OH 4.55E13 -1.03 9665.0 ! [Bozzelli/Dean '90, 0.01 atm] C2H3+OH=CH3CHO 3.01E13 0.0 0.0 ! [Tsang/Hampson '86] CH3CHO=CH3+HCO 7.00E15 0.0 81674.0 ! [Baulch '92] CH3CHO+H=CH3CO+H2 4.00E13 0.0 4207.0 ! [Warnatz '84] CH3CHO+OH=CH3CO+H2O 1.00E13 0.0 0.0 ! [Warnatz '84] CH3CHO+O=CH3CO+OH 5.00E12 0.0 1792.0 ! [Warnatz '84] CH3CHO+CH3=CH3CO+CH4 1.99E-6 5.64 2464.0 ! [Baulch '92] CH3CHO+CH3=CH3COCH3+H 1.66E10 0.0 12398.0 ! [Liu/Laidler '68] ! ! ! C3H2 propynylidene reactions ! C3H2+O=C2H+HCO 6.80E13 0.0 0.0 ! [Warnatz et al. 1982] C3H2+O=C2H2+CO 1.00E14 0.0 0.0 ! [Miller and Melius 1992] C3H2+OH=C2H2+HCO 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C3H2+OH=CHCHCHO 3.01E13 0.0 0.0 ! [Tsang/Hampson '86] ! ! ! H2CCCH reactions ! H2CCCH=C3H2+H 5.20E12 0.0 78447.0 ! [Scherer et al. 2000] H2CCCH+H=C3H2+H2 5.00E13 0.0 1000.0 ! [Miller and Melius 1992] H2CCCH+OH=C3H2+H2O 2.00E13 0.0 0.0 ! [Pauwels et al. 1995] H2CCCH+O=C3H2+OH 3.20E12 0.0 0.0 ! [Warnatz et al. 1982] CH3+C2H=H2CCCH+H 2.41E13 0.0 0.0 ! [Tsang et al. 1986] C2H+CH2OH=H2CCCH+OH 1.21E13 0.0 0.0 ! [Tsang 1987] C2H+C2H5=CH3+H2CCCH 1.81E13 0.0 0.0 ! [Tsang et al. 1986] C2H2+HCCO=H2CCCH+CO 1.10E11 0.0 3000.0 ! [Miller and Melius 1992] H2CCCH+O2=CH2CO+HCO 3.00E10 0.0 2868.0 ! [Miller and Melius 1992] CH2+C2H2=H2CCCH+H 8.48E25 -3.736 3774.0 ! [QRRK-HR, 20 torr] HCH+C2H2=H2CCCH+H 1.20E13 0.0 6600.0 ! [Boehland et al. 1986] H2CCCH+O=C2H+CH2O 7.17E13 0.0 0.0 ! [p.w., as CH3+O] ! ! ! 2-Propynal and its radical: HCCCHO and HCCCO ! H2CCCH+O=HCCCHO+H 6.03E13 0.0 0.0 ! [Tsang '91 for C3H5+O] C3H2+O=HCCCHO 6.62E12 0.0 3060.0 ! [Aleksandrov et al. '80 for C3H4+O] CHCHCHO+H=HCCCHO+H2 1.21E13 0.0 0.0 ! [Baulch et al. '92 for C2H3] CHCHCHO+OH=HCCCHO+H2O 2.00E13 0.0 0.0 ! [Miller and Melius '92 for C2H3] C2H+CH3CO=CH3+HCCCO 1.81E13 0.0 0.0 ! [Tsang/Hampson '86 for C2H3] HCCCHO=C2H2+CO 8.51E14 0.0 70940.0 ! [Saito et al. '90] HCCCHO+O=HCCCO+OH 5.68E12 0.0 1542.0 ! [Singleton et al. '77 for C2H5CHO] HCCCHO+OH=HCCCO+H2O 1.60E13 0.0 0.0 ! [Maldotti et al. '92 for C2H3CHO+OH] C2H+CO=HCCCO 1.51E11 0.0 4810.0 ! [Tsang/Hampson '86 for C2H3+CO] ! ! ! 2-propenal (acrolein): CH2CHCHO Formation and Consumption ! H2CCCH+OH=CH2CHCHO 3.01E13 0.0 0.0 ! [Tsang/Hampson '86 for C2H3+OH=CH3CHO] HCO+C2H3=CH2CHCHO 1.81E13 0.0 0.0 ! [Tsang/Hampson '86] C3H5+O=CH2CHCHO+H 6.03E13 0.0 0.0 ! [Tsang '91] C3H4+O=CH2CHCO+H 6.62E12 0.0 3060.0 ! [Aleksandrov et al. '80] C2H3+CH3CO=CH3+CH2CHCO 1.81E13 0.0 0.0 ! [Tsang/Hampson '86] CH2CHCHO+O=CH2CHCO+OH 5.68E12 0.0 1542.0 ! [Singleton et al. '77 for C2H5CHO] CH2CHCHO+OH=CH2CHCO+H2O 1.60E13 0.0 0.0 ! [Maldotti et al. '92] CH2CHCHO+C2H5=CH2CHCO+C2H6 1.20E13 0.0 12647.0 ! [McAdam/Walker'87+Tsang/Hamp.'86 for C2H5CHO] CH2CHCHO+IC3H7=CH2CHCO+C3H8 1.02E10 0.0 6840.0 ! [Szirovicza '85] C2H3+CO=CH2CHCO 1.51E11 0.0 4810.0 ! [Tsang/Hampson '86] CH2CHCHO+H=CHCHCHO+H2 5.07E07 1.93 12951.0 ! [Knyazev et al. 1996a for C2H4] CH2CHCHO+OH=CHCHCHO+H2O 2.02E13 0.0 5955.0 ! [Miller and Melius '92 for C2H4] CH2CHCHO+CH3=CHCHCHO+CH4 4.16E12 0.0 11128.0 ! [Baulch '92 for C2H4] CHCHCHO+H=CH2CHCHO 5.36E14 0.0 982.0 ! [Duran et al. '88 for C2H3] CHCHCHO=C2H2+HCO 2.95E12 0.0 11110.0 ! [Cadman et al. '70 for C2H5CO=C2H5+CO] ! ! ! Propanal and its radical: C2H5CHO and C2H5CO ! NC3H7+O=C2H5CHO+H 9.64E13 0.0 0.0 ! [Tsang '88] NC3H7+O2=C2H5CHO+OH 1.10E08 0.0 0.0 ! [Baker et al. '71] C2H5+HCO=C2H5CHO 1.81E13 0.0 0.0 ! [Tsang/Hampson '86] C3H5+OH=C2H5CHO 3.01E13 0.0 0.0 ! [C2H3+OH: Tsang/Hampson '86] C2H5CHO+O=C2H5CO+OH 5.68E12 0.0 1542.0 ! [Singleton et al. '77] C2H5CHO+OH=C2H5CO+H2O 1.21E13 0.0 0.0 ! [Atkinson et al. '97] C2H5CHO+C2H5=C2H5CO+C2H6 1.20E13 0.0 12647.0 ! [McAdam/Walker'87+Tsang/Hamp.'86] C2H5+CO=C2H5CO 1.51E11 0.0 4809.0 ! [Tsang/Hampson '86] ! ! ! C3H4: CH2=C=CH2 (allene), C3H4P (methylacetylene) and C3H4CY (cyclopropene) ! C3H4=H2CCCH+H 2.30E12 0.0 69684.0 ! [Scherer et al. 2000] C3H4P=H2CCCH+H 1.34E12 0.0 69942.0 ! [Scherer et al. 2000] CH+C2H4=C3H4+H 1.75E15 -0.38 100.0 ! [QRRK-HR, 20 torr] CH2+C2H2=C3H4CY 1.66E38 -8.65 6090.0 ! [QRRK-HR, 20 torr] CH2+C2H2=C3H4 7.46E39 -8.78 6350.0 ! [QRRK-HR, 20 torr] CH2+C2H2=C3H4P 2.62E40 -8.86 6410.0 ! [QRRK-HR, 20 torr] C3H4CY=C3H4 1.51E14 0.0 50400.0 ! [Karni et al. '88] C3H4CY=C3H4P 7.08E13 0.0 43700.0 ! [Karni et al. '88] C3H4+O=CO+C2H4 1.50E13 0.0 2103.0 ! [Warnatz 1984] C3H4+OH=HCO+C2H4 1.00E12 0.0 0.0 ! [Westbrook and Dryer 1984] C3H4+CH3=H2CCCH+CH4 2.00E12 0.0 7700.0 ! [Kern et al. 1991] C3H4P+CH3=H2CCCH+CH4 2.00E12 0.0 7700.0 ! [Kern et al. 1991] C3H4+H=C2H2+CH3 2.00E13 0.0 2400.0 ! [Kern et al. 1991] C2H+CH3=C3H4P 8.07E49 -11.305 43800.0 ! [QRRK-HR, 20 torr] C2H3+HCH=C3H4+H 3.00E13 0.0 0.0 ! [Miller and Melius 1992] C3H4P+C2H=C2H2+H2CCCH 1.00E13 0.0 0.0 ! [Kern et al. 1991] C3H4+C2H=C2H2+H2CCCH 1.00E13 0.0 0.0 ! [Kern et al. 1991] C3H4+O=CH2O+C2H2 9.00E12 0.0 1870.0 ! [Zhang and McKinnon 1995] C3H4+O=HCO+C2H3 9.00E12 0.0 1870.0 ! [Zhang and McKinnon 1995] C3H4P+O=CH2O+C2H2 7.50E12 0.0 2102.0 ! [Zhang and McKinnon 1995] C3H4P+O=HCO+C2H3 7.50E12 0.0 2102.0 ! [Zhang and McKinnon 1995] C3H4+OH=CH2CO+CH3 3.37E12 0.0 -304.0 ! [Zhang and McKinnon 1995] C3H4P+OH=CH2CO+CH3 4.28E11 0.0 -843.0 ! [Zhang and McKinnon 1995] C3H4+H=H2CCCH+H2 3.00E7 2.0 5000.0 ! [Pauwels et al. 1995] C3H4+OH=H2CCCH+H2O 2.00E7 2.0 1000.0 ! [Pauwels et al. 1995] C3H4P+H=H2CCCH+H2 3.00E7 2.0 5000.0 ! [Pauwels et al. 1995] C3H4P+OH=H2CCCH+H2O 2.00E7 2.0 1000.0 ! [Pauwels et al. 1995] CH3+C2H2=C3H4P+H 1.92E4 2.42 12892.0 ! [Diau et al. 1994] ! ! ! C3H5 = H2CCHCH2 : ally radical reactions ! CH+C2H4=C3H5 1.67E34 -7.60 3690.0 ! [QRRK-HR, 20 torr] C3H4+H=C3H5 1.20E11 0.69 3007.0 ! [Tsang and Walker 1992] C3H5+OH=C3H4+H2O 6.03E12 0.0 0.0 ! [Tsang 1991] C3H5+CH2=C4H613+H 3.01E13 0.0 0.0 ! [Tsang 1991] C2H+C3H5=C2H2+C3H4 1.50E-1 0.0 0.0 ! [Tsang 1991] C2H+C3H5=C2H3+H2CCCH 2.00E01 0.0 0.0 ! [Tsang 1991] C3H5+C2H3=C3H4+C2H4 2.41E12 0.0 0.0 ! [Tsang 1991] C3H5+C2H5=C3H4+C2H6 9.64E11 0.0 -131.0 ! [Tsang 1991] C2H3+CH2OH=C3H5+OH 1.21E13 0.0 0.0 ! [Tsang 1987] C2H4+HCH=C3H5+H 3.19E12 0.0 5285.4 ! [Zhang and McKinnon 1995] CH3+C2H2=C3H5 1.40E4 2.21 16500 ! [Diau et al. 1994] C2H3+CH3=C3H5+H 7.20E13 0.0 0.0 ! [Fahr et al. 1999] ! ! ! C3H6 = Propylene reactions ! C3H5+H=C3H6 5.80E11 0.236 -51.0 ! [Harding/Klippenstein '2000] C3H6+HO2=C3H5+H2O2 9.64E03 2.6 13910.0 ! [Tsang 1991] C3H6+CH3=C3H5+CH4 2.21E00 3.5 5675.0 ! [Tsang 1991] C3H6+O=C3H5+OH 6.03E10 0.7 7633.0 ! [Tsang 1991] C3H6+O=C2H5+HCO 1.21E11 0.1 8960.0 ! [Tsang 1991] C3H6+O2=C3H5+HO2 6.03E13 0.0 47593.0 ! [Tsang 1991] C3H6+CH2OH=C3H5+CH3OH 6.03E01 2.95 11989.0 ! [Tsang 1991] C3H6+CH3O=C3H5+CH3OH 9.00E01 2.95 11987.0 ! [Tsang 1991] C3H6+C2H=C3H4P+C2H3 1.21E13 0.0 0.0 ! [Tsang 1991] C3H6+CH2=C3H5+CH3 7.23E11 0.0 6192.0 ! [Tsang 1991] C3H6+HCO=C3H5+CH2O 1.08E07 1.9 17006.0 ! [Zhang and McKinnon 1995] C3H6+C2H5=C3H5+C2H6 2.23E00 3.5 6637.0 ! [Tsang 1991] C3H6+C2H3=C3H5+C2H4 2.21E00 3.5 4682.0 ! [Tsang 1991] C3H5+HCO=C3H6+CO 6.03E13 0.0 0.0 ! [Tsang 1991] C3H5+CH2OH=C3H6+CH2O 1.81E13 0.0 0.0 ! [Tsang 1991] C3H5+CH3O=C3H6+CH2O 3.01E13 0.0 0.0 ! [Tsang 1991] C3H5+C2H3=C3H6+C2H2 4.82E12 0.0 0.0 ! [Tsang 1991] C3H5+C2H5=C3H6+C2H4 2.59E12 0.0 -131.0 ! [Tsang 1991] 2C3H5=C3H4+C3H6 8.43E10 0.0 -262.0 ! [Tsang 1991] CH2+C2H5=C3H6+H 9.03E12 0.0 0.0 ! [Zhang and McKinnon 1995] CH2+C2H4=C3H6 9.03E13 0.0 0.0 ! [Zhang and McKinnon 1995] NC3H7+H=C3H6+H2 1.81E12 0.0 0.0 ! [Tsang '88] NC3H7+OH=C3H6+H2O 2.41E13 0.0 0.0 ! [Tsang '88] NC3H7+HCH=C3H6+CH3 1.81E12 0.0 0.0 ! [Tsang '88] NC3H7+CH3=C3H6+CH4 1.14E13 -0.32 0.0 ! [Tsang '88] NC3H7+O2=C3H6+HO2 1.00E12 0.0 5020.0 ! [Warnatz '84] NC3H7+CH2OH=C3H6+CH3OH 4.82E11 0.0 0.0 ! [Tsang '88] NC3H7+C2H=C3H6+C2H2 6.03E12 0.0 0.0 ! [Tsang '88] NC3H7+C2H3=C3H6+C2H4 1.21E12 0.0 0.0 ! [Tsang '88] NC3H7+C2H5=C3H6+C2H6 1.45E12 0.0 0.0 ! [Tsang '88] NC3H7+C3H5=2C3H6 1.45E12 0.0 -131.0 ! [Tsang '91] IC3H7+H=C3H6+H2 3.61E12 0.0 0.0 ! [Tsang '88] IC3H7+CH3=C3H6+CH4 9.41E10 0.68 0.0 ! [Tsang '88] IC3H7+O2=C3H6+HO2 1.26E11 0.0 0.0 ! [Tsang '88] IC3H7+OH=C3H6+H2O 2.41E13 0.0 0.0 ! [Tsang '88] IC3H7+C2H=C3H6+C2H2 3.61E12 0.0 0.0 ! [Tsang '88] IC3H7+CH2OH=C3H6+CH3OH 2.89E12 0.0 0.0 ! [Tsang '88] IC3H7+C2H3=C3H6+C2H4 1.52E14 -0.70 0.0 ! [Tsang '88] IC3H7+C2H5=C3H6+C2H6 2.30E13 -0.35 0.0 ! [Tsang '88] IC3H7+C3H5=2C3H6 2.29E13 -0.35 -131.0 ! [Tsang '91] ! ! ! Formation/Consumption of n- and i-propyl (n-/i-C3H7) ! NC3H7=C2H4+CH3 1.20E13 0.0 30303.0 ! [Tsang '88] IC3H7=CH3+C2H4 1.00E12 0.0 34580.0 ! [Konar et al. '68] C3H6+H=NC3H7 1.30E13 0.0 3261.0 ! [Tsang '92] C3H6+H=IC3H7 1.30E13 0.0 1560.0 ! [Tsang '92] C3H8+H=NC3H7+H2 1.33E06 2.54 6756.0 ! [Tsang '88] C3H8+OH=NC3H7+H2O 3.16E07 1.80 934.0 ! [Cohen '91] C3H8+O=NC3H7+OH 1.93E05 2.68 3716.0 ! [Tsang '88] C3H8+CH3=NC3H7+CH4 9.04E-1 3.65 7154.0 ! [Tsang '88] C3H8+H=IC3H7+H2 1.30E06 2.40 4471.0 ! [Tsang '88] C3H8+OH=IC3H7+H2O 7.08E06 1.90 -159.0 ! [Cohen '91] C3H8+O=IC3H7+OH 4.77E04 2.71 2106.0 ! [Tsang '88] C3H8+CH3=IC3H7+CH4 1.51E0 3.46 5481.0 ! [Tsang '88] NC3H7+HCH=C2H4+C2H5 1.81E13 0.0 0.0 ! [Tsang '88] IC3H7+C2H2=C4H613+CH3 2.77E10 0.0 6504.0 ! [Tsang '88] NC3H7+C2H=H2CCCH+C2H5 1.21E13 0.0 0.0 ! [Tsang '88] ! ! ! Propane (C3H8) chemistry ! CH3+C2H5=C3H8 3.37E13 0.0 0.0 ! [Baulch et al. '94] NC3H7+H2O2=C3H8+HO2 1.87E04 2.11 2571.0 ! [Tsang '88] NC3H7+C2H3=C2H2+C3H8 1.21E12 0.0 0.0 ! [Tsang '88] NC3H7+HCO=C3H8+CO 6.03E13 0.0 0.0 ! [Tsang '88] NC3H7+CH2OH=C3H8+CH2O 9.64E11 0.0 0.0 ! [Tsang '88] NC3H7+CH3O=C3H8+CH2O 2.41E13 0.0 0.0 ! [Tsang '88] NC3H7+CH3OH=C3H8+CH2OH 3.37E01 3.17 9161.0 ! [Tsang '88] NC3H7+CH3OH=C3H8+CH3O 1.45E01 3.10 8942.0 ! [Tsang '88] NC3H7+CH2O=C3H8+HCO 3.01E03 2.90 5862.0 ! [Tsang '88] NC3H7+C2H5=C3H8+C2H4 1.15E12 0.0 0.0 ! [Tsang '88] NC3H7+C2H6=C3H8+C2H5 2.53E-1 3.82 9042.0 ! [Tsang '88] NC3H7+NC3H7=C3H8+C3H6 1.69E12 0.0 0.0 ! [Tsang '88] NC3H7+C3H5=C3H4+C3H8 7.23E11 0.0 -131.0 ! [Tsang '91] NC3H7+C3H6=C3H8+C3H5 2.23E00 3.50 6637.0 ! [Tsang '91] NC3H7+C3H8=C3H8+IC3H7 8.44E-4 4.00 4726.0 ! [Tsang '88] IC3H7+C2H5=C2H4+C3H8 1.84E13 -0.35 0.0 ! [Tsang '88] IC3H7+C2H6=C3H8+C2H5 8.44E-1 4.20 8716.0 ! [Tsang '88] IC3H7+CH3OH=C3H8+CH2OH 3.19E01 3.70 10532.0 ! [Tsang '88] IC3H7+CH3OH=C3H8+CH3O 1.45E01 3.10 10333.0 ! [Tsang '88] IC3H7+CH2O=C3H8+HCO 1.08E11 0.0 6955.0 ! [Tsang '88] IC3H7+H=C3H8 2.00E13 0.0 0.0 ! [Warnatz '84] IC3H7+H2O2=C3H8+HO2 2.89E02 2.83 4048.0 ! [Tsang '88] IC3H7+HCO=C3H8+CO 1.21E14 0.0 0.0 ! [Tsang '88] IC3H7+CH2OH=C3H8+CH2O 2.35E12 0.0 0.0 ! [Tsang '88] IC3H7+CH3O=C3H8+CH2O 1.21E13 0.0 0.0 ! [Tsang '88] IC3H7+C2H3=C3H8+C2H2 1.52E14 -0.70 0.0 ! [Tsang '88] IC3H7+NC3H7=C3H8+C3H6 5.13E13 -0.35 0.0 ! [Tsang '88] IC3H7+IC3H7=C3H8+C3H6 2.11E14 -0.70 0.0 ! [Tsang '88] IC3H7+C3H5=C3H8+C3H4 4.58E12 -0.35 -131.0 ! [Tsang '91] IC3H7+C3H6=C3H8+C3H5 6.62E-2 4.00 8070.0 ! [Tsang '91] ! ! ! C4H2 = H-CC-CC-H : Diacetylene reactions. C4H, butadiynyl ! C4H2+O=C3H2+CO 1.20E12 0.0 0.0 ! [Miller and Melius 1992] 2C3H2=C4H2+C2H2 2.00E13 0.0 85000.0 ! [Kern et al. 1991] C2H2+C2H=C4H2+H 4.12E15 -0.490 740.0 ! [QRRK-HR, 20 torr] C4H2+M=C4H+H+M 3.50E17 0.0 80065.0 ! [Frenklach and Warnatz 1987] C4H2+C2H=C4H+C2H2 2.00E13 0.0 0.0 ! [Frenklach and Warnatz 1987] C4H4+C2H=C4H2+C2H3 1.00E13 0.0 0.0 ! [Frenklach and Warnatz 1987] ! ! ! C4H3 = H2CCCCH & HCCHCCH reactions ! HCCHCCH+H=H2CCCCH+H 1.00E14 0.0 0.0 ! [Miller and Melius 1992] H2CCCCH+M=C4H2+H+M 2.00E15 0.0 48000.0 ! [Miller and Melius 1992] HCCHCCH+M=C4H2+H+M 1.00E14 0.0 30000.0 ! [Miller and Melius 1992] H2CCCCH+O=CH2CO+C2H 2.00E13 0.0 0.0 ! [Miller and Melius 1992] H2CCCCH+O=H2C4O+H 2.00E13 0.0 0.0 ! [Miller and Melius 1992] H2CCCCH+O2=CH2CO+HCCO 1.00E12 0.0 0.0 ! [Miller and Melius 1992] H2CCCCH+H=C4H2+H2 5.00E13 0.0 0.0 ! [Miller and Melius 1992] H2CCCCH+OH=C4H2+H2O 3.00E13 0.0 0.0 ! [Miller and Melius 1992] HCCHCCH+H=C4H2+H2 2.50E13 0.0 0.0 ! [0.5*Miller and Melius 1992 for n-] HCCHCCH+OH=C4H2+H2O 1.50E13 0.0 0.0 ! [0.5*Miller and Melius 1992 for n-] H2CCCCH+H2=C2H2+C2H3 5.01E10 0.0 20000.0 ! [Colket 1986] H2CCCCH+HCH=C3H4+C2H 2.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H2+C2H=HCCHCCH 1.09E32 -6.577 4090.0 ! [QRRK-HR, 20 torr] H2CCCH+CH=H2CCCCH+H 7.00E13 0.0 0.0 ! [Miller and Melius 1992] H2CCCH+CH=HCCHCCH+H 7.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H2+C2H2=HCCHCCH+H 1.00E12 0.0 65980.0 ! [Benson 1989] ! ! ! C4H4 = H-CC-CHCH2 : Vinyl acetylene reactions ! C2H2+C2H2=C4H4 1.89E58 -13.60 62790.0 ! [QRRK-HR, 20 torr] C2H3+C2H3=C4H4+2H 7.83E12 0.0 0.0 ! [Knyazev et al. 1996c] C2H3+C2H2=C4H4+H 1.91E15 -0.74 10500.0 ! [QRRK-HR, 20 torr] C4H4+C2H=H2CCCCH+C2H2 4.00E13 0.0 0.0 ! [Kiefer et al. 1985] C4H4+C2H=HCCHCCH+C2H2 4.00E13 0.0 0.0 ! [Kiefer et al. 1985] H2CCCH+HCH=C4H4+H 4.00E13 0.0 0.0 ! [Miller and Melius 1992] C2H3+C2H=C4H4 2.12E60 -13.452 27550.0 ! [QRRK, HR, 20 torr] C2H4+C2H=C4H4+H 1.21E13 0.0 0.0 ! [Tsang et al. 1986] ! ! ! Formation of n-C4H3 ! C4H4+H=HCCHCCH+H2 2.00E07 2.0 15000.0 ! [Miller and Melius 1992] C4H4+OH=HCCHCCH+H2O 7.50E06 2.0 5000.0 ! [Miller and Melius 1992] C4H4+C2H3=C2H4+HCCHCCH 5.00E11 0.0 16300.0 ! [Colket 1986] ! ! ! Formation of i-C4H3 ! C4H4+H=H2CCCCH+H2 3.00E07 2.0 5000.0 ! [Miller and Melius 1992] C4H4+OH=H2CCCCH+H2O 1.00E07 2.0 2000.0 ! [Miller and Melius 1992] C4H4+C2H3=C2H4+H2CCCCH 5.00E11 0.0 16300.0 ! [Colket 1986] ! ! ! C4H5 = CH2CHCHCH & CH2CHCCH2 : Butadienyl reactions ! C2H3+C2H2=CH2CHCHCH 3.45E45 -11.13 15980 ! [QRRK-HR, 20 torr] CH2CHCHCH+H=C4H613 1.21E14 0.0 0.0 ! [Fahr et al. 1991 for C2H3+H] CH2CHCCH2+M=C4H4+H+M 2.00E15 0.0 42000.0 ! [Miller and Melius 1992] CH2CHCHCH+M=C4H4+H+M 1.00E14 0.0 30000.0 ! [Miller and Melius 1992] CH2CHCCH2+O2=C4H4+HO2 1.20E11 0.00 0.0 ! [Emdee et al. 1992] CH2CHCHCH+O2=C4H4+HO2 1.20E11 0.00 0.0 ! [Emdee et al. 1992] CH2CHCHCH+H=CH2CHCCH2+H 1.00E14 0.0 0.0 ! [Miller and Melius 1992] CH2CHCHCH+OH=C4H4+H2O 2.00E07 2.0 1000.0 ! [Miller and Melius 1992] CH2CHCHCH+H=C4H4+H2 3.00E07 2.0 1000.0 ! [Miller and Melius 1992] 2C2H3=CH2CHCCH2+H 4.00E13 0.0 0.0 ! [Miller and Melius 1992] CH2CHCCH2+OH=C4H4+H2O 2.00E07 2.0 1000.0 ! [Miller and Melius 1992] CH2CHCCH2+H=C4H4+H2 3.00E07 2.0 1000.0 ! [Miller and Melius 1992] ! ! ! C4H613 (1,3-Butadiene) and i-C4H7 (CH2=CHCHCH3) reactions ! C2H3+C2H4=C4H613+H 2.27E12 -0.17 3380.0 ! [QRRK-HR, 20 torr] C2H3+C2H4=I-C4H7 2.11E22 -4.70 1190.0 ! [QRRK-HR, 20 torr] I-C4H7=C4H613+H 3.16E13 0.0 34800.0 ! [Weissman and Benson 1984] I-C4H7+H=C4H613+H2 1.81E12 0.0 0.0 ! [Tsang1986] c2h5+h=c2h4+h2 I-C4H7+OH=C4H613+H2O 2.41E13 0.0 0.0 ! [Tsang1986] c2h5+oh=c2h4+h2o C2H3+C2H3=C4H613 2.00E13 0.0 0.0 ! [Colket et al. 1989] C3H6+C2H3=C4H613+CH3 7.23E11 0.0 5010.0 ! [Tsang 1991] C4H613+H2CCCH=CH2CHCHCH+C3H4 1.00E13 0.0 22500.0 ! [Kern et al. 1988] C4H613+O=C2H4+CH2CO 1.00E12 0.0 0.0 ! [Pitz and Westbrook 1986] C4H613+O=C3H4+CH2O 1.00E12 0.0 0.0 ! [Pitz and Westbrook 1986] C4H613+OH=C3H5+CH2O 1.00E12 0.0 0.0 ! [Pitz and Westbrook 1986] C4H613+OH=C2H5+CH2CO 1.00E12 0.0 0.0 ! [Pitz and Westbrook 1986] ! ! ! 1-butyne Formation and Consumption ! H2CCCH+CH3=C4H6-1 5.42E13 0.0 0.0 ! [Fahr and Nayak '2000: 60% of total] C3H6+C2H=C4H6-1+CH 1.21E13 0.0 0.0 ! [Tsang '91] C4H6-1=C4H612 2.50E13 0.0 65000.0 ! [Hidaka et al. 1995a] C4H6-1+O=C3H6+CO 2.00E13 0.0 1659.0 ! [Cvetanovic '87] ! ! ! 1,2-butadiene Formation and Consumption ! H2CCCH+CH3=C4H612 3.61E13 0.0 0.0 ! [Fahr and Nayak '2000: 40% of total] C4H612=C4H613 2.50E13 0.0 63000.0 ! [Hidaka et al. 1995b] C4H612+H=C3H4+CH3 6.00E12 0.0 2100.0 ! [Hidaka et al. 1995b] C4H612+H=C3H4P+CH3 6.00E12 0.0 2100.0 ! [Hidaka et al. 1995b] ! ! ! Formation of C4H8 (1-butene) ! I-C4H7+H=C4H8 1.00E14 0.0 0.0 ! [Sillesen et al. 93 for C2H5+H] C4H8=C3H5+CH3 1.10E16 0.0 77692.0 ! [Knyazev/Slagle 2001] ! ! ! H2C4O reactions ! H2C4O+H=C2H2+HCCO 5.00E13 0.0 3000.0 ! [Miller and Melius 1992] H2C4O+OH=CH2CO+HCCO 1.00E07 2.0 2000.0 ! [Miller and Melius 1992] ! ! ! C5H3 (cyclopentatrienyl) reactions ! C5H4+H=C5H3+H2 1.00E06 2.50 5000.0 ! [Alzueta et al. 1998] C5H4+OH=C5H3+H2O 1.00E06 2.00 0.0 ! [Alzueta et al. 1998] C5H4+O=C5H3+OH 1.00E06 2.50 3000.0 ! [Alzueta et al. 1998] C5H3+H=C5H4 1.00E14 0.00 0.0 ! [Alzueta et al. 2000] C5H3+O2=C2H2+HCCO+CO 1.00E12 0.00 0.0 ! [Alzueta et al. 1998] ! ! ! C5H3(L) (1,3-pentadiyne-5-yl) & C5H2(L) (HCC-CC-CH) reactions ! C4H2+HCH=C5H3(L)+H 1.30E13 0.0 0.0 ! [Miller and Melius 1992] C4H2+CH2=C5H3(L)+H 3.00E13 0.0 0.0 ! [Miller and Melius 1992] C4H2+CH=C5H2(L)+H 1.00E14 0.0 0.0 ! [Miller and Melius 1992] C5H3(L)+H=C5H2(L)+H2 6.03E13 0.0 15103.0 ! [CH3+H, Baulch et al. 1992] ! ! ! C5H4 (cyclopentatriene), also formed by p-C6h4O2 decay ! C5H5+H=C5H4+H2 3.23E07 2.095 15842.0 ! [Mebel et al. 1997, C6H6+H] C5H5+OH=C5H4+H2O 2.11E13 0.0 4571.0 ! [Madronich/Felder 1985, C6H6+OH] C5H5+O=C5H4+OH 2.00E13 0.0 14694.0 ! [Lindstedt/Skevis 1994, C6H6+O] C5H5+CH3=C5H4+CH4 2.00E12 0.0 15060.0 ! [Zhang et al. 1989, C6H6+CH3] C5H4H+H=C5H4+H2 2.80E13 0.0 2259.0 ! [Roy et al. 1998 for C5H6+H] C5H4H+OH=C5H4+H2O 3.08E06 2.0 0.0 ! [Zhong and Bozzelli'98,C5H6+H] C5H4H+O=C5H4+OH 4.77E04 2.71 1106.0 ! [Zhong and Bozzelli'98,C5H6+H] C5H4=C5H4(L) 1.00E13 0.0 6000.0 ! [estimate, present work] ! ! ! C5H4(L) (1,2-pentadiene-4-yne, CH2=C=CH-CCH) ! C5H5(L)+H=C5H4(L)+H2 1.81E12 0.0 0.0 ! [C2H5+H, Tsang/Hampson '86] C5H5(L)+OH=C5H4(L)+H2O 2.41E13 0.0 0.0 ! [C2H5+OH, Tsang/Hampson '86] C5H5(L)+CH3=C5H4(L)+CH4 1.95E13 -0.50 0.0 ! [C2H5+CH3, Tsang/Hampson '86] ! ! ! C5H5/C5H4H/C5H5(L) = cyclic and acyclic C5H5 reactions ! C5H5+H=C5H6 2.71E63 -14.79 21050.0 ! [Zhong and Bozzelli 1998, QRRK-HR] C5H5=H2CCCH+C2H2 2.79E79 -18.30 130834.0 ! [Moskaleva and Lin 2000, 100 torr] C5H5=C5H4H 5.17E80 -20.40 96185.0 ! [Moskaleva and Lin 2000, 100 torr] C5H4H=H2CCCH+C2H2 3.40E80 -19.20 102265.0 ! [Moskaleva and Lin 2000, 100 torr] C5H5=C5H5(L) 1.64E96 -23.50 137409.0 ! [Moskaleva and Lin 2000, 100 torr] C5H5+O=CH2CHCHCH+CO 7.27E13 -0.28 470.0 ! [Zhong and Bozzelli 1998, QRRK-HR] C5H5+O=C5H5O 1.84E03 1.03 -6960.0 ! [Zhong and Bozzelli 1998, QRRK-HR] C5H5+CH3=C5H5CH3 3.43E52 -12.49 12000.0 ! [QRRK-HR] ! ! ! C5H4O, C5H4OH and C5H5OH reactions ! C5H5+O=C5H4O+H 6.71E13 -0.03 40.0 ! [Zhong and Bozzelli 1998, QRRK-HR] C5H5O=C5H4O+H 2.90E32 -6.50 21220.0 ! [Alzueta et al. 2000] C5H5O=CH2CHCHCH+CO 1.10E79 -19.62 66250.0 ! [Alzueta et al. 2000] C5H5+OH=C5H4OH+H 2.15E30 -4.61 25050.0 ! [Zhong and Bozzelli 1998, QRRK-HR] C5H4O+H=C5H4OH 1.10E69 -16.018 37130.0 ! [QRRK-HR, 20 torr] C5H4OH+O2=C5H4O+HO2 3.00E13 0.0 5000.0 ! [Alzueta et al. 2000] C5H4O+H=CH2CHCHCH+CO 2.10E61 -13.27 40810.0 ! [Alzueta et al. 2000] C5H4O+O=C4H4+CO2 1.00E13 0.0 2000.0 ! [Alzueta et al. 2000] C5H4O=2C2H2+CO 1.10E47 -9.63 99500.0 ! [Wang and Brezinsky 1998, 0.1 atm] ! ! ! C5H6 = cyclopentadiene reactions ! C5H6+H=C5H5+H2 2.80E13 0.0 2259.0 ! [Roy et al. 1998] C5H6+H=C5H4H+H2 2.80E13 0.0 35139.0 ! [p.w., C5H4H/C5H5 energies] C5H6+H=C3H5+C2H2 6.60E14 0.0 12345.0 ! [Roy et al. 1998] C5H6+OH=C5H5+H2O 3.08E06 2.0 0.0 ! [Zhong and Bozzelli 1998] C5H6+OH=C5H4H+H2O 3.08E06 2.0 32880.0 ! [p.w., C5H4H/C5H5 energies] C5H6+O=C5H5+OH 4.77E04 2.71 1106.0 ! [Zhong and Bozzelli 1998] C5H6+O=C5H4H+OH 4.77E04 2.71 33986.0 ! [p.w., C5H4H/C5H5 energies] C5H6+O2=C5H5+HO2 4.00E13 0.0 37150.0 ! [Zhong and Bozzelli 1998] C5H6+HO2=C5H5+H2O2 1.10E04 2.60 12900.0 ! [Zhong and Bozzelli 1998] C5H6+CH3=C5H5+CH4 1.80E-1 4.0 0.0 ! [Zhong and Bozzelli 1998] C5H6+CH3=C5H4H+CH4 1.80E-1 4.0 32880.0 ! [p.w., C5H4H/C5H5 energies] C5H6+C2H3=C5H5+C2H4 1.20E-1 4.0 0.0 ! [Zhong and Bozzelli 1998] C5H6+C6H5=C5H5+C6H6 1.00E-1 4.0 0.0 ! [Zhong and Bozzelli 1998] C5H6+C10H7*1=C5H5+C10H8 1.00E-1 4.0 0.0 ! [p.w., sim. to C5H6 + C6H5] C5H6+C10H7*2=C5H5+C10H8 1.00E-1 4.0 0.0 ! [p.w., sim. to C5H6 + C6H5] C5H6+CH2CHCHCH=C5H5+C4H613 1.20E-1 4.0 0.0 ! [Zhong and Bozzelli 1998] C5H6+CH2CHCCH2=C5H5+C4H613 6.00E12 0.0 0.0 ! [Emdee et al. 1992] C5H6+C3H5=C5H5+C3H6 2.00E-1 4.0 0.0 ! [Zhong and Bozzelli 1998] C3H5+C5H5=C5H6+C3H4 1.00E12 0.0 0.0 ! [Dean 1990] ! ! ! C6H2 = H-CC-CC-CC-H Triacetylene reactions ! C6H2+M=C6H+H+M 5.00E16 0.0 80065.0 ! [Frenklach and Warnatz 1987] C6H2+OH=C6H+H2O 1.10E13 0.0 7002.7 ! [Frenklach and Warnatz 1987] C6H2+C2H=C6H+C2H2 2.00E13 0.0 00.0 ! [Frenklach and Warnatz 1987] C6H2+C2H=C4H+C4H2 1.00E13 0.0 00.0 ! [Frenklach and Warnatz 1987] C4H2+C2H=C6H2+H 4.98E40 -7.66 21910.0 ! [QRRK-HR, 20 torr] 2C3H2=C6H2+H2 2.00E13 0.0 85000.0 ! [Kern et al. 1991] ! ! ! C6H3 = HCCCCCHCH hexenediynyl reactions ! C4H2+C2H=C6H3 3.76E63 -14.722 27250.0 ! [QRRK-HR, 20 torr] C6H2+H=C6H3 2.74E56 -12.585 29690.0 ! [QRRK-HR, 20 torr] C6H3+H=C6H2+H2 2.00E13 0.0 0.0 ! [Frenklach and Warnatz 1987] ! ! ! C6H4: HCCCHCHCCH cis-3-hexen-1,5-diyne and benzyne reactions ! C6H4+H=C6H3+H2 1.50E14 0.0 10205.3 ! [Frenklach and Warnatz 1987] C6H3+H=C6H4 9.55E67 -15.959 31510.0 ! [QRRK-HR, 20 torr] C6H4+OH=C6H3+H2O 7.00E13 0.0 3011.4 ! [Frenklach and Warnatz 1987] C6H4+C2H=C6H3+C2H2 2.00E13 0.0 0.0 ! [Frenklach and Warnatz 1987] HCCHCCH+C2H2=BENZYNE+H 1.64E09 0.73 12180.0 ! [Westmoreland et al. 1989, 20 torr] HCCHCCH+C2H2=C6H4+H 2.96E02 3.33 9620.0 ! [Westmoreland et al. 1989, 20 torr] C6H4+H=C6H5(L) 1.41E67 -15.609 20940.0 ! [QRRK-HR, 20 torr] ! ! ! C6H5 reactions ! C6H5(L)+H=C6H4+H2 2.00E13 0.0 0.0 ! [Frenklach and Warnatz 1987] HCCHCCH+C2H2=C6H5(L) 1.73E11 -0.41 4030.0 ! [Westmoreland et al. 1989, 20 torr] HCCHCCH+C2H2=C6H5 3.33E24 -3.89 9210.0 ! [Westmoreland et al. 1989, 20 torr] H2CCCCH+C2H3=C6H5+H 6.00E12 0.0 0.0 ! [Pope and Miller 2000] C6H5+O2=C6H5O+O 2.39E21 -2.62 4400.0 ! [QRRK-HR, 20 torr] C6H5+HO2=C6H5O+OH 5.00E13 0.0 1000.0 ! [Leung and Lindstedt 1995] C6H5(L)=C6H5 1.66E11 0.0 16350.0 ! [Dewar et al. 1987] C6H5+O=C5H5+CO 9.00E13 0.0 0.0 ! [Frank et al. 1994] C6H5+CH2O=C6H6+HCO 1.75E10 0.0 0.0 ! [Yu and Lin 1993] C6H5+H=C6H6 8.02E19 -2.011 1968.0 ! [Mebel et al. 2001, 100 torr] C6H5+H=BENZYNE+H2 4.40E-13 7.831 9261.0 ! [Mebel et al. 2001, 100 torr] C6H5=BENZYNE+H 6.11E45 -8.857 94310.0 ! [Madden et al. 1997, 380 torr] C6H5=C6H4+H 1.45E77 -17.10 129500.0 ! [Madden et al. 1997, 380 torr] ! ! ! C6H6 reactions ! H2CCCH+H2CCCH=C6H6 3.00E12 0.0 0.0 ! [Marinov et al. 1996] C4H4+C2H3=C6H6+H 1.90E12 0.0 2510.0 ! [Kubitza et al. '94, in Lindstedt/Skevis '97] C3H4+H2CCCH=C6H6+H 2.20E11 0.0 2000.0 ! [Wu and Kern 1987] CH2CHCHCH+C2H2=C6H6+H 1.90E07 1.47 4910.0 ! [Westmoreland et al. 1989, 20 torr] CH2CHCHCH+C2H3=C6H6+H2 2.80E-7 5.63 -1890.0 ! [Westmoreland et al. 1989, 20 torr] C4H4+C2H2=C6H6 4.47E11 0.0 30010.0 ! [Chanmugathas/Heicklen '1986] C6H6+H=C6H5+H2 3.23E07 2.095 15842.0 ! [Mebel et al. 1997] C6H6+O=C6H5+OH 2.00E13 0.0 14704.0 ! [Leidreiter and Wagner 1989] C6H6+O=C6H5O+H 2.40E13 0.0 4668.0 ! [Ko et al. 1991] C6H6+OH=C6H5+H2O 2.11E13 0.0 4571.0 ! [Madronich and Felder 1985] C6H6+O2=C6H5+HO2 6.30E13 0.0 60000.0 ! [Emdee et al. 1992] C6H5+CH4=C6H6+CH3 6.00E12 0.0 12320.0 ! [Tokmakov et al. 1999] C6H6F=C6H6 7.59E13 0.0 73853.0 ! [Melius et al. 1992] C6H6F+H=C6H6+H 3.00E12 0.5 2000.0 ! [Marinov et al. 1997] C6H6+OH=C6H5OH+H 1.59E19 -1.82 12800.0 ! [QRRK-HR, 20 torr] ! ! ! C6H8 (& C6H7) chemistry: ! CH2CHCHCH+C2H2=C6H7 1.96E19 -3.35 5240.0 ! [Westmoreland et al. 1989, 20 torr] CH3+C5H5=C6H7+H 2.44E41 -7.989 39259.0 ! [Dean 1990] C6H7+H=C6H6+H2 1.00E13 0.0 0.0 ! [Louw and Lucas 1973] C6H7+C6H5=2C6H6 1.00E12 0.0 0.0 ! [Louw and Lucas 1973] C6H7+H=C6H813 6.00E13 0.0 0.0 ! [Berho et al. 1999] C6H7+H=C6H814 6.00E13 0.0 0.0 ! [Berho et al. 1999] 2C6H7=C6H813+C6H6 1.94E15 -1.0 0.0 ! [Berho et al. '99/James and Suart '68] 2C6H7=C6H814+C6H6 1.67E15 -1.0 0.0 ! [Berho et al. '99/James and Suart '68] C6H813+O2=C6H7+HO2 8.13E11 0.0 24840.0 ! [Mulder and Louw 1985] C6H814+H=C6H7+H2 2.80E13 0.0 2259.0 ! [Roy et al. 1998, C5H6+H=C5H5+H2] C6H813=C6H6+H2 4.70E13 0.0 61600.0 ! [Orchard and Thrush 1974] C6H814=C6H6+H2 1.05E12 0.0 42690.0 ! [Ellis and Frey 1966] C2H3+CH2CHCHCH=C6H813 5.50E15 -1.67 1470.0 ! [Westmoreland et al. 1989, 20 torr] C4H613+C2H2=C6H814 2.30E12 0.0 35000.0 ! [Westmoreland et al. 1989, h. p. limit] ! ! ! C6H5O phenoxy reactions ! C6H5O+H=C6H5OH 4.43E60 -13.232 30010.0 ! [QRRK-HR, 20 torr] C6H5O=C5H5+CO 2.51E11 0.0 43900.0 ! [Lin and Lin 1986] C6H5+OH=C6H5O+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992] C6H5O+O=C5H5+CO2 1.00E13 0.0 0.0 ! [Alzueta et al. 2000] ! ! ! C6H5OH (phenol) and hydroxyphenyl (C6H4OH) reactions ! C6H5OH=C5H6+CO 1.00E12 0.0 60802.0 ! [Horn et al. 1998] C6H5OH+H=C6H5O+H2 1.15E14 0.0 12400.0 ! [Emdee et al. 1992] C6H5OH+O=C6H5O+OH 2.81E13 0.0 7352.0 ! [Emdee et al. 1992] C6H5OH+HO2=C6H5O+H2O2 3.00E13 0.0 15000.0 ! [Bittker 1991] C6H5OH+C2H3=C2H4+C6H5O 6.00E12 0.0 0.0 ! [Emdee et al. 1992] C6H5OH+CH2CHCHCH=C4H613+C6H5O 6.00E12 0.0 0.0 ! [Emdee et al. 1992] C6H5OH+CH2CHCCH2=C4H613+C6H5O 6.00E12 0.0 0.0 ! [Emdee et al. 1992] C6H5OH+C6H5=C6H6+C6H5O 4.91E12 0.0 4400.0 ! [Emdee et al. 1992] C6H5O+C5H6=C5H5+C6H5OH 3.16E11 0.0 8000.0 ! [Emdee et al. 1992] C6H5OH+OH=H2O+C6H5O 1.39E08 1.43 -962.0 ! [Shandross et al. 1996] C6H5OH+OH=H2O+C6H4OH 1.41E13 0.00 4571.0 ! [Shandross et al. 1996] C6H5OH+H=H2+C6H4OH 1.67E14 0.00 16000.0 ! [Shandross et al. 1996] C5H5+CO=C6H4OH 3.77E42 -9.865 73120.0 ! [QRRK-HR, 20 torr] ! ! ! Benzoquinone (o-C6H4O2 and p-C6H4O2) reactions ! C6H5+O2=OC6H4O2+H 3.00E13 0.0 9000.0 ! [Alzueta et al. 2000] C6H5O+O=OC6H4O2+H 8.50E13 0.0 0.0 ! [Alzueta et al. 2000] C6H5O+O=PC6H4O2+H 8.50E13 0.0 0.0 ! [Alzueta et al. 2000] OC6H4O2=C5H4O+CO 1.00E12 0.0 40000.0 ! [Alzueta et al. 2000] PC6H4O2=C5H4O+CO 3.70E11 0.0 59000.0 ! [Alzueta et al. 2000] PC6H4O2=C5H4+CO2 3.50E12 0.0 67000.0 ! [Alzueta et al. 2000] PC6H4O2+H=C5H5O+CO 2.50E13 0.0 4700.0 ! [Alzueta et al. 2000] PC6H4O2+H=C6H3O2+H2 2.00E12 0.0 8100.0 ! [Alzueta et al. 2000] PC6H4O2+O=C6H3O3+H 1.50E13 0.0 4530.0 ! [Alzueta et al. 2000] PC6H4O2+O=C6H3O2+OH 1.40E13 0.0 14700.0 ! [Alzueta et al. 2000] PC6H4O2+OH=C6H3O2+H2O 1.00E06 2.0 4000.0 ! [Alzueta et al. 2000] C6H3O2+H=PC6H4O2 1.00E14 0.0 0.0 ! [Alzueta et al. 2000] C6H3O2+H=2C2H2+2CO 1.00E14 0.0 0.0 ! [Alzueta et al. 1998] C6H3O2+O=C2H2+HCCO+2CO 1.00E14 0.0 0.0 ! [Alzueta et al. 1998] C6H3O3=C2H2+HCCO+2CO 1.00E12 0.0 50000.0 ! [Alzueta et al. 1998] C6H3O3+H=C2H2+CH2CO+2CO 1.00E14 0.0 0.0 ! [Alzueta et al. 2000] ! ! ! C7H7 = C6H5CH2 BENZYL reactions ! C6H5+CH3=C7H7+H 4.44E33 -5.45 24290.0 ! [QRRK-HR, 20 torr] C4H4+H2CCCH=C7H7 5.39E51 -12.20 7120.0 ! [QRRK-HR, 20 torr] C7H7+C6H5OH=C7H8+C6H5O 1.05E11 0.0 9500.0 ! [Emdee et al. 1992] C7H7+HO2=C6H5+CH2O+OH 5.00E12 0.0 0.0 ! [Hippler et al. 1990] ! ! ! C7H8 = C6H5CH3 TOLUENE ! C7H7+H=C7H8 2.59E14 0.0 0.0 ! [Baulch et al. 1994] C6H5+CH3=C7H8 1.07E65 -15.64 22720.0 ! [QRRK-HR, 20 torr] C7H8+O2=C7H7+HO2 3.00E14 0.0 41400.0 ! [Emdee et al. 1992] C7H8+OH=C7H7+H2O 1.26E13 0.0 2583.0 ! [Emdee et al. 1992] C7H8+H=C7H7+H2 1.20E14 0.0 8235.0 ! [Emdee et al. 1992] C7H8+H=C6H6+CH3 1.20E13 0.0 5148.0 ! [Emdee et al. 1992] C7H8+CH3=C7H7+CH4 3.16E11 0.0 9500.0 ! [Emdee et al. 1992] C7H8+C6H5=C7H7+C6H6 2.10E12 0.0 4400.0 ! [Emdee et al. 1992] C7H8+C2H3=C7H7+C2H4 3.98E12 0.0 8000.0 ! [Zhang and McKinnon 1995] CH2CHCHCH+C3H4=C7H8+H 2.00E11 0.0 3700.0 ! [Kern et al. 1988] CH2CHCHCH+C3H4P=C7H8+H 3.16E11 0.0 3700.0 ! [Cole et al. 1984] ! ! ! HYDROXYTOLUENE (C7H8O) ! C6H5O+CH3=C7H8O 1.00E12 0.0 0.0 ! [Lin and Lin 1986] C7H8O+H=C7H8+OH 2.21E13 0.0 7910.0 ! [Emdee et al. 1992] C7H8O+H=C6H5OH+CH3 1.20E13 0.0 5148.0 ! [Emdee et al. 1992] ! ! ! Benzaldehyde (C6H5CHO) and benzoyl (C6H5CO) ! C7H7+O=C6H5CHO+H 1.58E13 0.0 0.0 ! [Brezinsky et al. '84] C6H5CHO=C6H5CO+H 3.98E15 0.0 83660.0 ! [Grela and Colussi '86] C6H5CHO+O=C6H5CO+OH 6.03E12 0.0 1810.0 ! [Baulch et al. '94] C6H5CHO+OH=C6H5CO+H2O 7.83E12 0.0 0.0 ! [Baulch et al. '94] C6H5CO=C6H5+CO 3.98E14 0.0 29410.0 ! [Solly and Benson '71] ! ! ! Benzylalcohol (C6H5CH2OH) ! C7H7+OH=C6H5CH2OH 2.00E13 0.0 0.0 ! [Hippler et al. 1990] ! ! ! Methylphenylether (C6H5OCH3) ! C6H5O+CH3=C6H5OCH3 1.21E13 0.0 0.0 ! [Tsang/Hampson '86 for CH3+CH3O] C6H5+CH3O=C6H5OCH3 1.21E13 0.0 0.0 ! [Tsang/Hampson '86 for CH3+CH3O] ! ! ! Biphenylether (C6H5OC6H5) ! C6H5+C6H5O=C6H5OC6H5 1.21E13 0.0 0.0 ! [Tsang/Hampson '86 for CH3+CH3O] ! ! ! PHENYLACETYLENE (C8H6 = C6H5C2H)and phenylcarbene (C6H5CH) ! C6H6+C2H=C8H6+H 1.00E12 0.0 0 ! [Colket 1986] C6H5+C2H2=C8H6+H 8.32E22 -2.68 17400 ! [QRRK-HR, 20 torr] C8H6+H=A1C2H*2+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997, for C6H6+H] C8H6+OH=A1C2H*2+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] C8H6+CH3=A1C2H*2+CH4 1.67E12 0.0 15057 ! [Marinov et al. 1996] A1C2H*2+H=C8H6 8.02E19 -2.011 1968 ! [c6h5+h=c6h6] C6H5+C2H=C8H6 2.54E17 -1.489 1541 ! [Zhang and McKinnon 1995] C6H5+C4H4=C8H6+C2H3 3.20E11 0.0 1350 ! [Harris et al. 1988] CH2CHCHCH+C4H2=C8H6+H 3.16E11 0.0 1800 ! [Cole et al. 1984] HCCHCCH+C4H2=A1C2H*2 3.33E24 -3.89 9210 ! [n-C4H3+C2H2,Westmoreland et al. 1989, 20 torr] C6H5+C2H2=C6H5CHCH 8.56E44 -10.50 13220 ! [QRRK-HR, 20 torr] C6H5CHCH+H=C8H6+H2 1.21E14 0.0 0 ! [QRRK-HR, 20 torr] C6H5CHCH=C8H6+H 2.74E22 -4.061 37040 ! [Knyazev et al. 1996b for C2H3=C2H2+H] C8H6+O=C6H5CH+CO 3.60E12 0.0 633 ! [Eichholtz et al. '94] C6H5CH+H=C7H7 1.00E13 0.0 0 ! [guess, p.w.] C7H7+H=C6H5CH+H2 6.03E13 0.0 15103 ! [Baulch et al. 1992 for CH3+H=HCH(T)+H2] C6H5CH+O=C6H6+CO 1.00E13 0.0 0 ! [guess, p.w.] C6H5CH+OH=C6H6+HCO 1.00E13 0.0 0 ! [guess, p.w.] ! ! ! STYRENE (C8H8 = C6H5C2H3 PHENYLETHYLENE) ! C6H5+C2H3=C8H8 1.75E49 -10.314 24270 ! [QRRK-HR, 20 torr] C6H5CHCH+H=C8H8 4.80E10 -0.74 -7630 ! [QRRK-HR, 20 torr] C6H5+C4H4=C8H8+C2H 3.20E11 0.0 1900 ! [Harris et al. 1988] C6H5+C4H613=C8H8+C2H3 3.20E11 0.0 1900 ! [Harris et al. 1988] C4H4+C4H4=C8H8 1.50E14 0.0 38000 ! [Lundgard and Heicklen 1984] CH2CHCHCH+C4H4=C8H8+H 3.16E11 0.0 600 ! [Cole et al. 1984] C8H8=C6H6+C2H2 1.58E11 0.0 58440 ! [Mueller-Markgraf/Troe 1988] C6H5+C2H4=C8H8+H 2.51E12 0.0 6200 ! [Fahr and Stein, '88] C8H8+H=C6H5CHCH+H2 5.07E07 1.93 12951 ! [Knyazev et al. 1996a for C2H4+H] C8H8+OH=C6H5CHCH+H2O 2.02E13 0.0 5955 ! [Miller and Melius 1992 for C2H4+OH] C6H6+C2H3=C8H8+H 7.94E11 0.0 6400 ! [Fahr and Stein 1988] C6H5+C2H2=C8H7*2 7.90E51 -12.41 17770 ! [QRRK-HR, 20 torr] C8H7*2+H=C8H8 8.02E19 -2.011 1968 ! [c6h5+h=c6h6] ! ! ! PHENYLETHANE ! C7H7+CH3=C8H10 1.19E13 0.0 221.0 ! [Brand et al. 1990] C8H10+H=C6H6+C2H5 1.20E13 0.0 5100.0 ! [Zhang and McKinnon 1995] C8H10+OH=C8H8+H2O+H 8.34E12 0.0 2583.0 ! [Emdee et al. 1992] C8H10+H=C8H8+H2+H 8.00E13 0.0 8235.0 ! [Emdee et al. 1992] C8H10+O2=C8H8+HO2+H 2.00E14 0.0 41400.0 ! [Emdee et al. 1992] C8H10=C8H8+H2 5.01E12 0.0 64000.0 ! [Clark and Price 1970] ! ! ! BIPHENYL ! C6H5+C6H5=C12H10 5.94E42 -8.83 13830 ! [QRRK-HR, 20 torr] C6H5+C6H6=C12H10+H 1.90E76 -18.90 39470 ! [Park et al. 1999, 40 torr] C12H10+H=C12H9+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] C12H10+OH=C12H9+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985 for C6H6+OH] C6H5+H2CCCH=C6H5C3H2+H 3.00E12 0.0 0 ! [D'Anna and Violi 1998] C6H5C3H2+H2CCCH=C12H9+H 3.00E12 0.0 0 ! [D'Anna and Violi 1998] C12H9+H=C12H10 1.17E33 -5.57 8760 ! [QRRK-HR, 20 torr] ! ! ! Naphthalene (C10H8) ! 2C5H5=C10H8+2H 5.00E12 0.0 8000.0 ! [0.25 * Marinov et al. 1998] C6H5+HCCHCCH=C10H8 1.51E75 -17.845 39600.0 ! [QRRK-HR, 20 torr] C7H7+H2CCCH=C10H8+H+H 3.00E12 0.0 0.0 ! [D'Anna and Violi 1998] A1C2H*2+C2H2=C10H7*1 4.67E06 1.787 3262.0 ! [HP-limit for C10H7*1+C2H2/4] C6H5+HCCHCCH=C10H7*2+H 1.84E72 -16.129 57630.0 ! [QRRK-HR, 20 torr] C10H8+H=C10H7*1+H2 3.23E07 2.095 15842.0 ! [Mebel et al. 1997 for C6H6+H] C10H8+H=C10H7*2+H2 3.23E07 2.095 15842.0 ! [Mebel et al. 1997 for C6H6 + H] C10H8+OH=C10H7*1+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985 for C6H6+OH] C10H8+OH=C10H7*2+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985 for C6H6+OH] C10H8+CH3=C10H7*1+CH4 2.00E12 0.0 15060.0 ! [Zhang et al. 1989, C6H6+CH3] C10H8+CH3=C10H7*2+CH4 2.00E12 0.0 15060.0 ! [Zhang et al. 1989, C6H6+CH3] C10H7*1+H=C10H8 8.02E19 -2.011 1968.0 ! [Mebel et al. 2001, C6H5, 100 torr] C10H7*1+H=A2T1+H2 4.40E-13 7.831 9261.0 ! [Mebel et al. 2001, C6H5, 100 torr] C10H7*2+H=C10H8 8.02E19 -2.011 1968.0 ! [Mebel et al. 2001, C6H5, 100 torr] C10H7*2+H=A2T2+H2 4.40E-13 7.831 9261.0 ! [Mebel et al. 2001, C6H5, 100 torr] ! ! ! Formation of A21C6H4 and A22C6H4 ! A2T1+BENZYNE=A21C6H4 4.58E41 -8.73 12740.0 ! [QRRK-HR, 20 torr] A2T2+BENZYNE=A22C6H4 4.58E41 -8.73 12740.0 ! [QRRK-HR, 20 torr] ! ! ! Naphthol and indene ! C10H7*1+O2=C10H7O-1+O 2.39E21 -2.62 4400.0 ! [QRRK-HR, 20 torr, for C6H5+O2] C10H7*1+OH=C10H7O-1+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992, for C6H5+OH] C10H7*2+O2=C10H7O-2+O 2.39E21 -2.62 4400.0 ! [QRRK-HR, 20 torr, for C6H5+O2] C10H7*2+OH=C10H7O-2+H 5.00E13 0.0 0.0 ! [Miller and Melius 1992, for C6H5+OH] C10H7O-1+H=C10H7OH-1 4.43E60 -13.232 30010 ! [QRRK, 20 torr,for C6H5O+H] C10H7OH-1+H=C10H7O-1+H2 1.15E14 0.0 12400.0 ! [rxn. 674.] C10H8+OH=C10H7OH-1+H 1.59E19 -1.82 12800.0 ! [QRRK-HR, 20 torr, for C6H6+OH] C10H7OH-1+OH=C10H7O-1+H2O 1.39E08 1.43 -962.0 ! [Shandross et al. 1996, C6H5OH+OH] C10H7O-2+H=C10H7OH-2 4.43E60 -13.232 30010 ! [QRRK, 20 torr,for C6H5O+H] C10H7OH-2+H=C10H7O-2+H2 1.15E14 0.0 12400.0 ! [rxn. 674.] C10H8+OH=C10H7OH-2+H 1.59E19 -1.82 12800.0 ! [QRRK-HR, 20 torr, for C6H6+OH] C10H7OH-2+OH=C10H7O-2+H2O 1.39E08 1.43 -962.0 ! [Shandross et al. 1996, C6H5OH+OH] C10H7O-1=INDENE*+CO 2.51E11 0.0 43900 ! [Lin and Lin 1986, for C6H5O] C10H7O-2=INDENE*+CO 2.51E11 0.0 43900 ! [Lin and Lin 1986, for C6H5O] INDENE+H=INDENE*+H2 1.48E14 0.0 13585 ! [Knyazev et al. 1996a for CH4+H] INDENE+OH=INDENE*+H2O 1.57E07 1.83 2780 ! [Baulch et al. 1992 for CH4+OH] INDENE+O=INDENE*+OH 6.92E08 1.56 8490 ! [Baulch et al. 1992 for CH4+O] INDENE*+H=INDENE 2.00E14 0.0 0.0 ! [Marinov et al. 1996] C7H7+C2H2=INDENE+H 3.20E11 0.0 7000 ! [Marinov et al. 1996] INDENE*+O=C6H5CHCH+CO 1.00E14 0.0 0.0 ! [Marinov et al. 1996] ! ! ! Methylnapththalene Formation ! C10H7*1+CH3=A2CH2-1+H 1.70E36 -5.91 34630. ! [QRRK-HR, 20 torr] C10H7*2+CH3=A2CH2-2+H 1.70E36 -5.91 34630. ! [QRRK-HR, 20 torr] C10H7*1+CH3=A2CH3-1 3.05E52 -11.80 17660. ! [QRRK-HR, 20 torr] C10H7*2+CH3=A2CH3-2 3.05E52 -11.80 17660. ! [QRRK-HR, 20 torr] A2CH2-1+H=A2CH3-1 1.00E14 0.0 0. ! [Marinov et al. 1996] A2CH2-2+H=A2CH3-2 1.00E14 0.0 0. ! [Marinov et al. 1996] A2CH3-1+H=C10H8+CH3 1.20E13 0.0 5148. ! [Marinov et al. 1996] A2CH3-2+H=C10H8+CH3 1.20E13 0.0 5148. ! [Marinov et al. 1996] ! ! ! 1-and-2-naphthylacetylene ! C10H7*1+C2H2=A2C2H-1+H 9.60E-9 6.44 8620. ! [QRRK-HR, w/isom., 20 torr] C10H7*2+C2H2=A2C2H-2+H 1.01E26 -3.44 20230. ! [QRRK-HR, w/o is., 20 torr] A2VINP+H=A2C2H-2+H2 1.21E14 0.0 0. ! [QRRK-HR, 20 torr, for C6H5CHCH+H] ! ! ! 2-vinylnaphthalene and its radical ! C10H7*2+C2H4=A2C2H3-2+H 2.51E12 0.0 6200. ! [Fahr and Stein 1988, for C6H5+C2H4] C10H8+C2H3=A2C2H3-2+H 7.94E11 0.0 6399. ! [Fahr and Stein 1988, for C6H6+C2H3] C10H7*2+C2H2=A2VINP 2.77E46 -10.90 14210. ! [QRRK-HR, 20 torr] A2VINP=A2C2H-2+H 2.74E22 -4.061 37040. ! [Knyazev et al. 1996b for C2H3=C2H2+H] A2VINP+H=A2C2H3-2 4.80E10 -0.74 -7630. ! [QRRK-HR, 20 torr, for C6H5CHCH+H] ! ! ! Biphenylene and Acenaphthylene ! BENZYNE+BENZYNE=BIPHEN 4.60E12 0.0 0.0 ! [Porter and Steinfeld 1968] BIPHENH=BIPHEN+H 1.30E16 0.0 33203.0 ! [Mebel et al. 1997 for C6H7=C6H6+H] BIPHENH+H= BIPHEN+H2 6.02E12 0.0 0.0 ! [Mebel et al. 1997 for C6H7+H=C6H6+H2] BIPHENH=A2R5+H 1.00E13 0.0 20000.0 ! [estimate] C10H7*1+C2H2=A2R5+H 3.57E24 -3.176 14861 ! [QRRK-HR, 20 torr] ! ! ! Acenaphthene ! C10H7*1+C2H4=A2R5H2+H 2.51E12 0.0 6200. ! [Fahr and Stein 1988, for C6H5+C2H4] C10H7*1+C2H2=HA2R5 7.74E45 -10.85 13470. ! [QRRK-HR, 20 torr] HA2R5+H=A2R5+H2 1.81E12 0.0 0. ! [Tsang et al. 1986, for C2H5+H] HA2R5+OH=A2R5+H2O 2.41E13 0.0 0. ! [Tsang et al. 1986, for C2H5+OH] HA2R5+H=A2R5H2 1.00E14 0.0 0. ! [Sillesen 1993, for C2H5+H=C2H6] A2R5H2+H=HA2R5+H2 5.40E02 3.5 5210. ! [Miller and Melius 1992, for C2H6+H] A2R5H2+OH=HA2R5+H2O 8.70E09 1.05 1810. ! [Miller and Melius 1992, for C2H6+OH] A2R5H2=A2R5+H2 4.70E13 0.0 61600. ! [Orchard and Thrush 1973 for 1,3-cycohexadiene=C6H6+H2] ! ! ! PHENANTHRENE (A3) ! C12H9+C2H2=A3+H 1.87E07 1.787 3262 ! [HP-limit for 1-C10H7+C2H2, O. Mazyar in Richter et al. 2001] INDENE*+C5H5=A3+2H 5.00E12 0.0 8000 ! [0.5*Marinov et al 1997] A2C2H-2+H=A2C2H-2*1+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A2C2H-2+OH=A2C2H-2*1+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A2C2H-2*1+C2H2=A3*1 4.67E06 1.787 3262 ! [HP-limit for C10H7*1+C2H2/4] A2C2H-1+H=A2C2H-1*2+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A2C2H-1+OH=A2C2H-1*2+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A2C2H-1*2+C2H2=A3*4 4.67E06 1.787 3262 ! [HP-limit for C10H7*1+C2H2/4] C8H6+C6H5=A3+H 9.55E11 0.0 4308 ! [Park et al. 1999 for C6H5+C6H6] A1C2H*2+C6H6=A3+H 9.55E11 0.0 4308 ! [Park et al. 1999 for C6H5+C6H6] ! A3+H=A3*1+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3+H=A3*2+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3+H=A3*4+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3+H=A3*9+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3+OH=A3*1+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3+OH=A3*2+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3+OH=A3*4+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3+OH=A3*9+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3*1+H=A3 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] A3*2+H=A3 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] A3*4+H=A3 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] A3*9+H=A3 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] ! ! ! ANTHRACENE ! A2C2H-2+H=A2C2H-2*3+H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A2C2H-2+OH=A2C2H-2*3+H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A2C2H-2*3+C2H2=A3L*1 4.67E06 1.787 3262 ! [HP-limit for C10H7*1+C2H2/4] ! C10H7*2+C4H2=A3L*2 4.67E06 1.787 3262 ! [HP-limit for C10H7*1+C2H2/4] ! A3L + H = A3L*1 + H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3L + OH = A3L*1 + H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3L*1+H=A3L 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] A3L + H = A3L*2 + H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3L + OH = A3L*2 + H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3L*2+H=A3L 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] A3L + H = A3L*9 + H2 3.23E07 2.095 15842 ! [Mebel et al. 1997 for C6H6+H] A3L + OH = A3L*9 + H2O 2.11E13 0.0 4571 ! [Madronich and Felder 1985, for C6H6+OH] A3L*9+H=A3L 2.15E19 -1.55 1700 ! [QRRK-HR, 20 torr, for A3*1+H=A3] A3L=A3 7.94E12 0.0 65000 ! [Colket and Seery 1994] !