! -------------------------------------------------------------------------------------------------------------------------- ! ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! ! PRIOR TO ITS USE IN THE CALCULATIONS, THIS FILE HAS TO BE MODIFIED. ! DEPENDING ON WHAT BATH GAS (DILUTANT) IS MOST ABUNDANT IN YOUR SYSTEM ! (THE PRESENT CHOICES ARE N2, AR, OR HE), YOU SHOULD UNCOMMENT THE ! CORRESPONDING BLOCK FOR THE REACTION H+O2(+M)=HO2(+M), AND COMMENT THE ! BLOCK FOR OTHER DILUTANT(S). AS GIVEN, THE MAIN DILUTANT IS SET TO BE N2. ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! ! ! ! ! ! ! ! -------------------------------------------------------------------------------------------------------------------------- ! ! ---------------------------------------------- << DTU mechanism, 2017 >> ------------------------------------------------ ! ! ---------------------------------- | For further information, contact: ------------------------------------ ! ! ---------------------------------- | Peter Glarborg, pgl@kt.dtu.dk ------------------------------------ ! ! ---------------------------------- | Hamid Hashemi, hah@kt.dtu.dk ------------------------------------ ! ! ---------------------------------- | DTU Chemical Engineering ------------------------------------ ! ! ----- Ref: ! ----- H. Hashemi, J.G. Jacobsen, C.T. Rasmussen, J.M. Christensen, P. Glarborg, ! ----- S. Gersen, M. Essen, H.B. Levinsky, S.J. Klippenstein, High-pressure ! ----- oxidation of ethane, submitted ! ! ----- J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, ! ----- C. Goldsmith, P. Glarborg, Experimental and kinetic modeling study of C2H2 ! ----- oxidation at high pressure, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ! ----- H. Hashemi, J. M. Christensen, S. Gersen, H. Levinsky, S. J. Klippenstein, ! ----- P. Glarborg, High-pressure oxidation of methane, Combust. Flame 172 (2016) 349–364. ! ! ----- H. Hashemi, J. M. Christensen, S. Gersen, P. Glarborg, Hydrogen oxidation at high ! ----- pressure and intermediate temperatures: Experiments and kinetic modeling, Proc. ! ----- Combust. Inst. 35 (2015) 553–560. ! ! ----- V. Aranda, J. M. Christensen, M. U. Alzueta, P. Glarborg, S. Gersen, Y. Gao, ! ----- P. Marshall, Experimental and Kinetic Modeling Study of Methanol Ignition and ! ----- Oxidation at High Pressure, Int. J. Chem. Kinet. 45 (2013) 283–294. ! ! ----- J. G. Lopez, C. L. Rasmussen, M. U. Alzueta, Y. Gao, P. Marshall, P. Glarborg, ! ----- Experimental and kinetic modeling study of C2H4 oxidation at high pressure, Proc. ! ----- Combust. Inst. 32 (2009) 367–375. ! ! ----- C. L. Rasmussen, J. G. Jakobsen, P. Glarborg, Experimental measurements and ! ----- kinetic modeling of CH4/O2 and CH4/C2H6/O2 conversion at high pressure, Int. J. ! ----- Chem. Kinet. 40 (2008) 778–807. ! ! ----- C. L. Rasmussen, J. Hansen, P. Marshall, P. Glarborg, Experimental measurements ! ----- and kinetic modeling of CO/H2/O2/NO, conversion at high pressure, Int. J. Chem. ! ----- Kinet. 40 (2008) 454–480. ! ! -------------------------------------------------------------------------------------------------------------------------- ! ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! ELEMENTS H O C N AR HE CL END ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! SPECIES !-----------------------------------------------! ! ! ! MOLECULAR! COMPOSITION ! ! ! CAS Number ! WEIGHT ! ! !-------------------------------------------------------! H ! 12385-13-6 ! 1.008 ! H1 ! H2 ! 1333-74-0 ! 2.0159 ! H2 ! HE ! 7440-59-7 ! 4.0026 ! ! O ! 17778-80-2 ! 15.999 ! O1 ! OH ! 3352-57-6 ! 17.007 ! H1 O1 ! H2O ! 7732-18-5 ! 18.015 ! H2 O1 ! N2 ! 7727-37-9 ! 28.013 ! N2 ! O2 ! 7782-44-7 ! 31.999 ! O2 ! HO2 ! 3170-83-0 ! 33.007 ! H1 O2 ! H2O2 ! 7722-84-1 ! 34.015 ! H2 O2 ! AR ! 7440-37-1 ! 39.948 ! ! O3 !----------- C1 -----------------------! C ! 7440-44-0 ! 12.011 ! C1 ! CH ! 3315-37-5 ! 13.019 ! C1 H1 ! CH2 ! ! 14.027 ! C1 H2 ! CH2(S) ! ! 14.027 ! C1 H2 ! CH3 ! 2229-07-4- ! 15.035 ! C1 H3 ! CH4 ! 74-82-8 ! 16.043 ! C1 H4 ! CO ! 630-08-0 ! 28.011 ! C1 O1 ! HCO ! 2597-44-6 ! 29.019 ! C1 H1 O1 ! CH2O ! 50-00-0 ! 30.026 ! C1 H2 O1 ! HCOH ! 19710-56-6 ! 30.026 ! C1 H2 O1 ! CH3O ! 2143-68-2 ! 31.034 ! C1 H3 O1 ! CH2OH ! 2597-43-5 ! 31.034 ! C1 H3 O1 ! CH3OH ! 67-56-1 ! 32.042 ! C1 H4 O1 ! CO2 ! 124-38-9 ! 44.01 ! C1 O2 ! HOCO ! ! 45.018 ! C1 H1 O2 ! OCHO ! ! 45.018 ! C1 H1 O2 ! HOCHO ! 64-18-6 ! 46.026 ! C1 H2 O2 ! CH3OO ! 2143-58-0 ! 47.034 ! C1 H3 O2 ! CH2OOH ! ! 47.034 ! C1 H3 O2 ! HOCH2O ! ! 47.034 ! C1 H3 O2 ! CH3OOH ! ! 48.042 ! C1 H4 O2 ! !----------- C2 -----------------------! C2 ! 12070-15-4 ! 24.022 ! C2 ! C2H ! ! 25.03 ! C2 H1 ! C2H2 ! 74-86-2 ! 26.038 ! C2 H2 ! H2CC ! 2143-69-3 ! 26.038 ! C2 H2 ! C2H3 ! 2669-89-8 ! 27.046 ! C2 H3 ! C2H4 ! 74-85-1 ! 28.054 ! C2 H4 ! C2H5 ! 2025-56-1 ! 29.062 ! C2 H5 ! C2H6 ! 74-84-0 ! 30.07 ! C2 H6 ! C2O ! 12071-23-7 ! 40.022 ! C2 O1 ! HCCO ! 51095-15-9 ! 41.03 ! C2 H1 O1 ! HCCOH ! 32038-79-2 ! 42.038 ! C2 H2 O1 ! CH2CO ! 463-51-4 ! 42.038 ! C2 H2 O1 ! CHCHO ! ! 42.038 ! C2 H2 O1 ! CHCHOH ! ! 43.046 ! C2 H3 O1 ! cC2H3O ! 31586-84-2 ! 43.046 ! C2 H3 O1 ! CH3CO ! 3170-69-2 ! 43.046 ! C2 H3 O1 ! CH2CHO ! 6912-06-7 ! 43.046 ! C2 H3 O1 ! CH3CHO ! 75-07-0 ! 44.054 ! C2 H4 O1 ! cC2H4O ! 75-21-8 ! 44.054 ! C2 H4 O1 ! CH2CHOH ! 557-75-5 ! 44.054 ! C2 H4 O1 ! CH3CH2O ! 2154-50-9 ! 45.062 ! C2 H5 O1 ! CH3CHOH ! 2348-46-1 ! 45.062 ! C2 H5 O1 ! CH2CH2OH ! 4422-54-2 ! 45.062 ! C2 H5 O1 ! CH3CH2OH ! 64-17-5 ! 46.07 ! C2 H6 O1 ! OCHCO ! ! 57.029 ! C2 H1 O2 ! OCHCHO ! 107-22-2 ! 58.037 ! C2 H2 O2 ! CH2CHOO ! ! 59.045 ! C2 H3 O2 ! CH3C(O)O ! ! 59.045 ! C2 H3 O2 ! CH2CHOOH ! ! 60.053 ! C2 H4 O2 ! CH3CH2OO ! ! 61.061 ! C2 H5 O2 ! CH3CHOOH ! ! 61.061 ! C2 H5 O2 ! CH2CH2OOH ! 126898-98-4! 61.061 ! C2 H5 O2 ! CH3CH2OOH ! 3031-74-1 ! 62.069 ! C2 H6 O2 ! CH3C(O)OO ! 36709-10-1 ! 75.044 ! C2 H3 O3 ! CH3C(O)OOH ! ! 76.052 ! C2 H4 O3 ! HOCH2CH2OO ! 40135-01-1 ! 77.06 ! C2 H5 O3 ! ! C1 chlorine species HCL CL CL2 HOCL CLO OCLO CLOO CH3CL CH2CL CH2CLO CLCHO CLCO CH2CL2 CHCL2 ! C2 chlorine species CH2CLCH2CL CLCH2CHCL C2H5CL CH3CHCL CH2CLCH2 C2H3CL CHCLCH END !---------------------------------------------------! THERMO ! ! Pelucchi et al. (2015) ! HCL ATcT3CCL 1.H 1. 0. 0.G 200.000 6000.000 1000. 1 2.75038607E+00 1.46525702E-03-4.85796370E-07 7.90400572E-11-4.88097333E-15 2 -1.18941369E+04 6.56298585E+00 3.46434022E+00 4.74166973E-04-2.00403781E-06 3 3.32826880E-09-1.45873238E-12-1.21280024E+04 2.66176266E+00-1.10858645E+04 4 CL2 REF ELEMENT ATcT3CCL 2. 0. 0. 0.G 200.000 6000.000 1000. 1 4.72497332E+00-4.52025622E-04 2.48339908E-07-1.98734964E-11-1.38247235E-15 2 -1.50144014E+03-2.18753211E-01 2.74354106E+00 7.78656796E-03-1.44041508E-05 3 1.24869963E-08-4.11292285E-12-1.05955046E+03 9.41507624E+00 0.00000000E+00 4 CL ATcT3CCL 1. 0. 0. 0.G 200.000 6000.000 1000. 1 2.96123231E+00-4.06760214E-04 1.45948930E-07-2.36008477E-11 1.41691234E-15 2 1.36901066E+04 3.02880221E+00 2.23418328E+00 1.73391135E-03-1.15488156E-06 3 -1.12443736E-09 9.89461388E-13 1.38580303E+04 6.68075708E+00 1.45892781E+04 4 CLO ATcT3CCL 1.O 1. 0. 0.G 200.000 6000.000 1000. 1 4.45682803E+00-5.94131131E-05 1.31237646E-07-3.11268672E-11 1.80684649E-15 2 1.08403059E+04 1.54178724E+00 3.61933587E+00 2.53362803E-03-3.11179384E-06 3 1.94941709E-09-4.91254605E-13 1.10657642E+04 5.81853677E+00 1.22336236E+04 4 HOCL ATcT3CCL 1.H 1.O 1. 0.G 200.000 6000.000 1000. 1 4.39872621E+00 2.00818987E-03-6.51636117E-07 9.78163599E-11-5.55502298E-15 2 -1.07193417E+04 2.61601151E+00 3.49684680E+00 2.69237691E-03 4.36935723E-06 3 -8.90075336E-09 4.18971372E-12-1.04226316E+04 7.60199611E+00-9.23739853E+03 4 CLOO ATcT3CCL 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.94695297E+00 1.06701562E-03-4.16053875E-07 7.09444017E-11-4.41455027E-15 2 1.04214960E+04-1.35477721E+00 4.25061490E+00 7.44877793E-03-1.13047633E-05 3 9.65717296E-09-3.38735791E-12 1.08365543E+04 7.07602978E+00 1.23525730E+04 4 OCLO ATcT3CCL 1.O 2. 0. 0.G 200.000 6000.000 1000. 1 5.75169720E+00 1.45708433E-03-5.81201424E-07 1.08923492E-10-6.80077676E-15 2 9.86155572E+03-2.79365208E+00 3.12449152E+00 7.43369650E-03-2.07283342E-06 3 -4.90714561E-09 3.15149383E-12 1.06200243E+04 1.10060950E+01 1.18554873E+04 4 CLCHO ATcT3CC 1.H 1.CL 1.O 1.G 200.000 6000.000 1000. 1 5.51436106E+00 4.13006211E-03-1.51814401E-06 2.49100882E-10-1.50960767E-14 2 -2.40836938E+04-2.06855056E+00 2.91952259E+00 8.88172302E-03-6.66881634E-07 3 -6.01679587E-09 3.24271587E-12-2.32335282E+04 1.19528458E+01-2.19845851E+04 4 CLCO ATcT3CC 1.CL 1.O 1. 0.G 200.000 6000.000 1000. 1 5.42654535E+00 1.54940045E-03-5.94189705E-07 1.00270931E-10-6.19621957E-15 2 -4.24833161E+03 2.04136268E-01 3.24668040E+00 1.22022603E-02-2.28418578E-05 3 2.17889351E-08-7.92018728E-12-3.81837509E+03 1.04820271E+01-2.47051460E+03 4 ! ! Goos Burcat Ruscic 17/6 ! CH3CL tpis91C 1.H 3.CL 1. 0.G 200.000 6000.000 1000.000 1 3.97883949E+00 7.91729094E-03-2.81713927E-06 4.51715634E-10-2.69086155E-14 2 -1.16761879E+04 2.58272676E+00 3.96611858E+00-5.05692958E-03 4.02006413E-05 3 -4.82781901E-08 1.86721580E-11-1.10729538E+04 5.70446517E+00-9.84664159E+03 4 CH2CL g12/99C 1.H 2.CL 1. 0.G 200.000 6000.000 1000.000 1 4.58143318E+00 4.70002394E-03-1.65867811E-06 2.64426164E-10-1.56861143E-14 2 1.26224801E+04 1.40525938E+00 3.52075492E+00 4.99532931E-03 4.40178197E-06 3 -9.08417002E-09 4.03782288E-12 1.30417996E+04 7.50945133E+00 1.43363830E+04 4 CH2CL2 tpis91C 1.H 2.CL 2. 0.G 200.000 6000.000 1000.000 1 6.29318149E+00 5.98773270E-03-2.15635738E-06 3.48717095E-10-2.09014331E-14 2 -1.39806830E+04-5.90810756E+00 3.09078884E+00 8.35269259E-03 1.25182071E-05 3 -2.46845519E-08 1.11752358E-11-1.28332020E+04 1.20563837E+01-1.14733400E+04 4 CHCL2 g12/93C 1.H 1.CL 2. 0.G 200.000 6000.000 1000. 1 6.80210912E+00 2.86000875E-03-1.03664482E-06 1.68416656E-10-1.01027167E-14 2 9.16929806E+03-5.70765415E+00 3.41194137E+00 1.40168850E-02-1.42771614E-05 3 6.24721839E-09-6.15096358E-13 9.99583151E+03 1.12991582E+01 1.15220260E+04 4 C2H5CL T06/11C 2.H 5.CL 1. 0.G 200.000 6000.000 1000.000 1 6.77417343E+00 1.30492053E-02-4.67370081E-06 7.52809912E-10-4.49899075E-14 2 -1.65816334E+04-1.05157529E+01 3.58369774E+00 5.02103864E-03 4.39001544E-05 3 -6.22537878E-08 2.56063949E-11-1.49469870E+04 9.85386437E+00-1.33784192E+04 4 CH3CHCL T 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 1000.000 1 6.33557579E+00 1.05535090E-02-3.72692346E-06 5.94577539E-10-3.52943207E-14 2 7.00241054E+03-5.42089862E+00 4.52093357E+00 7.18692942E-03 1.81348982E-05 3 -2.69955922E-08 1.08742755E-11 7.92869711E+03 6.01920526E+00 9.70805592E+03 4 CH2CLCH2 T 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 1000.000 1 5.99819049E+00 1.11132750E-02-3.98843798E-06 6.43305132E-10-3.84817170E-14 2 9.04451655E+03-4.15831190E+00 4.59020227E+00 6.37689976E-04 3.84996846E-05 3 -4.91337133E-08 1.91339874E-11 1.01373505E+04 6.59847208E+00 1.17863407E+04 4 C2H3CL T 6/11C 2.H 3.CL 1. 0.G 200.000 6000.000 1000.000 1 6.32341000E+00 8.52343039E-03-3.04197672E-06 4.88915441E-10-2.91775277E-14 2 -4.64920470E+01-7.74958634E+00 2.27191109E+00 1.25087140E-02 1.21343633E-05 3 -2.73077584E-08 1.26573716E-11 1.36544369E+03 1.47576437E+01 2.65800390E+03 4 CHCLCH A 8/05C 2.H 2.CL 1. 0.G 200.000 6000.000 1000.000 1 6.57992662E+00 5.50498054E-03-1.93056595E-06 3.06672838E-10-1.81536735E-14 2 3.05524286E+04-7.26735678E+00 1.75764780E+00 2.07031239E-02-1.84481964E-05 3 6.31043021E-09 1.19854774E-13 3.17529714E+04 1.70686824E+01 3.30467417E+04 4 C2HCL T 2/12C 2.H 1.CL 1. 0.G 200.000 6000.000 1000.000 1 6.53097134E+00 3.41057344E-03-1.19750540E-06 1.90362242E-10-1.12736805E-14 2 2.53105214E+04-9.41702620E+00 1.11105564E+00 3.10701253E-02-5.67940536E-05 3 5.06488266E-08-1.71128260E-11 2.62385382E+04 1.56170473E+01 2.75410096E+04 4 CH2CLCH2CL T 6/11C 2.H 4.CL 2. 0.G 200.000 6000.000 1000.000 1 9.09567674E+00 1.08697157E-02-3.86741990E-06 6.20397968E-10-3.69782326E-14 2 -1.91148895E+04-1.97555082E+01 3.18055846E+00 1.94629497E-02 7.84537538E-06 3 -2.67053479E-08 1.28978565E-11-1.71561838E+04 1.25299229E+01-1.53202053E+04 4 C2H2CL2 1,1- T10/10C 2.H 2.CL 2. 0.G 200.000 6000.000 1000.000 1 8.72532719E+00 6.52036240E-03-2.35515054E-06 3.81702547E-10-2.29160447E-14 2 -3.05938603E+03-1.79281778E+01 1.09096136E+00 3.38226307E-02-4.14124457E-05 3 2.66327558E-08-6.88457658E-12-1.24748716E+03 1.99995964E+01 2.64597673E+02 4 C2H2CL2 T 5/10C 2.H 2.CL 2. 0.G 200.000 6000.000 1000.000 1 8.69447423E+00 6.54382105E-03-2.36250428E-06 3.82759308E-10-2.29733966E-14 2 -2.90045984E+03-1.66953847E+01 3.16930340E+00 2.08998746E-02-1.24510950E-05 3 -1.40963241E-09 3.02712632E-12-1.35237424E+03 1.19943240E+01 4.10126393E+02 4 ! ! Bozzelli (?) ! CH2CLO C 1H 2CL 1O 1G 300.000 5000.000 1000.00 1 5.98576480E+00 3.03176018E-03-7.61874477E-07 9.66166300E-11-4.81906838E-15 2 5.04137449E+03-1.63189956E+01 3.77819725E+00-2.18776322E-03 2.83524146E-05 3 -3.36441694E-08 1.20487706E-11 6.17841929E+03-2.17374906E+00 4 CLCH2CHCL C 2H 3CL 2 G 300.00 4000.00 1000.00 1 .129559300E+02 .300168800E-02-.416516090E-06-.390905500E-10 .904108990E-14 2 .993207700E+03-.392538600E+02 .227618500E+01 .301140010E-01-.304766400E-04 3 .165488000E-07-.361319810E-11 .483634000E+04 .179216600E+02 4 END ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>><><><><><><><><> ! REACTIONS ! ***************************************************************************** ! H2/O2 subset * ! ***************************************************************************** !===================================================================== ! MAIN BATH GAS IS N2 (comment this reaction otherwise) H+O2(+M)=HO2(+M) 4.7E12 0.440 0 LOW/6.366E20 -1.72 5.248E02/ TROE/0.5 1E-30 1E30/ H2/2.0/ H2O/14/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/ !===================================================================== ! MAIN BATH GAS IS AR (comment this reaction otherwise) ! ! H+O2(+M)=HO2(+M) 4.7E12 0.440 0 ! LOW/9.042E19 -1.50 4.922E02/ ! TROE/0.5 1E-30 1E30/ ! H2/3.0/ H2O/21/ O2/1.1/ CO/2.7/ CO2/5.4/ N2/1.5/ !===================================================================== ! High-pressure limit from Troe, Proc. Comb. Inst. 28:1463-1469 (2000) ! Low-pressure limit from Michael et al., J. Phys. Chem. A 106:5297-5313 ! Centering factors from Fernandes et al., Phys. Chem. Chem. Phys. 10:4313-4321 (2008) ! ------ ------ ------ ! H+O2=O+OH 1.0E14 0.000 15286 ! Hong et al., Proc. Comb. Inst. 33:309-316 (2011) ! ------ ------ ------ ! O+H2=OH+H 3.8E12 0.000 7948 DUPLICATE O+H2=OH+H 8.8E14 0.000 19175 DUPLICATE ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! OH+H2=H+H2O 2.2E08 1.510 3430 ! ! Michael and Sutherland, J. Phys. Chem. 92:3853 (1988) ! ------ ------ ------ ! !OH+OH=O+H2O 1.4E07 1.689 -1167 ! ! DUPLICATE !OH+OH=O+H2O -2.7E10 0.567 0 ! ! DUPLICATE ! M. Sangwan, L. N. Krasnoperov, J Phys Chem A 116 (2012) 11817–11822. OH+OH=O+H2O 2.015E07 1.651 630.7 DUPLICATE OH+OH=O+H2O 2.595E11 -0.057 -827.0 DUPLICATE ! Refitted (400-3000 K) for better stability of the solvers (avoiding negative 'A') ! ------ ------ ------ ! H2+M=H+H+M 4.6E19 -1.400 104380 ! H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ AR/0.0/ H2+AR=H+H+AR 5.8E18 -1.100 104380 ! ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) ! ------ ------ ------ ! H+O+M=OH+M 4.7E18 -1.000 0 ! H2/2.5/ H2O/12/ AR/0.75/ CO/1.9/ CO2/3.8/ ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) ! ------ ------ ------ ! O+O+M=O2+M 1.9E13 0.000 -1788 ! H2/2.5/ H2O/12/ AR/0.0/ CO/1.9/ CO2/3.8/ ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! H2O+M=H+OH+M 6.1E27 -3.322 120790 ! H2/3.0/ H2O/0.0/ N2/2.0/ O2/1.5/ CO/1.9/ CO2/3.8/ ! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) ! Rate constant is for Ar with efficiencies from Michael et al., J. Phys. Chem. A, 106 (2002) ! Efficiencies for CO and CO2 taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) ! ------ ------ ------ ! H2O+H2O = H+OH+H2O 1.0E26 -2.440 120180 ! ! Srinivasan and Michael, Int. J. Chem. Kinetic. 38 (2006) ! ------ ------ ------ ! HO2+H=H2+O2 2.8E06 2.090 -1451 ! ! Michael et al., Proc. Comb. Inst. 28:1471 (2000) ! Scaled by 0.75 Burke et al. (2012) ! ------ ------ ------ ! HO2+H=OH+OH 7.1E13 0.000 295 ! ! Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999) ! ------ ------ ------ ! HO2+H=H2O+O 1.4E12 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! HO2+O=O2+OH 2.9E10 1.000 -724 ! ! Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002) ! Scaled by 0.60 by Burke et al. 2012 ! ------ ------ ------ ! HO2+OH = H2O+O2 1.9E20 -2.490 584 ! DUPLICATE HO2+OH = H2O+O2 1.2E09 1.240 -1310 ! DUPLICATE ! M. P. Burke, S. J. Klippenstein, L. B. Harding, Proc Combust Inst 34 (2013) 547–555. ! ------ ------ ------ ! HO2+HO2=H2O2+O2 1.2E09 0.7712 -1825 ! DUPLICATE HO2+HO2=H2O2+O2 1.3E12 0.295 7397 ! DUPLICATE ! D. D. Y. Zhou, K. Han, P. Zhang, L. B. Harding, M. J. Davis, R. T. Skodje, J Phys Chem A 116 (2012) 2089–2100. ! ------ ------ ------ ! H2O2(+M)=OH+OH(+M) 2.0E12 0.900 48749 ! LOW/ 2.5E24 -2.300 48749/ TROE/0.43 1E-30 1E30/ AR/1.0/ H2O/7.5/ CO2/1.6/ N2/1.5/ O2/1.2/ H2O2/7.7/ H2/3.7/ CO/2.8/ ! Troe, Combust. Flame 158:594-601 (2011) ! Efficiencies for H2 and CO taken from Li et al., Int. J. Chem. Kinet. 36:566-575 (2004) ! ------ ------ ------ ! H2O2+H=H2O+OH 2.4E13 0.000 3970 ! ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) ! ------ ------ ------ ! H2O2+H=HO2+H2 4.8E13 0.000 7950 ! ! Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986) ! ------ ------ ------ ! H2O2+O=HO2+OH 9.6E06 2.000 3970 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! H2O2+OH=HO2+H2O 1.7E12 0.000 318 ! DUPLICATE H2O2+OH=HO2+H2O 7.6E13 0.000 7270 ! DUPLICATE ! Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727 ! ------ ------ ------ ! ! ***************************************************************************** ! * CO/CO2 subset * ! ***************************************************************************** CO+O(+M)=CO2(+M) 1.8E10 0.000 2384 ! LOW / 1.4E24 -2.790 4191 / TROE / 1.0 1E-30 1E30 1E30/ H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! ! Mueller MA Yetter RA Dryer FL IJCK 31:705 1999 ! ------ ------ ------ ! CO+OH=CO2+H 8.7E05 1.730 -685 ! PLOG/ 0.01315 2.1E05 1.900 -1064/ PLOG/ 0.1315 2.5E05 1.880 -1043/ PLOG/ 1.315 8.7E05 1.730 -685/ PLOG/ 13.158 6.8E06 1.480 48/ PLOG/ 131.58 2.3E07 1.350 974/ ! J.P. Senosiain, S.J. Klippenstein, J.A. Miller, Proc. Combust. Inst. 30 (2005) 945-953. ! ------ ------ ------ ! CO+OH=HOCO 2.0E20 -3.500 1309 ! 1.0 atm interpolation - LPL (JPS,SJK,&JAM 30th Symp) PLOG/ 0.013158 1.7E15 -2.680 859/ PLOG/ 0.13158 5.9E18 -3.350 887/ PLOG/ 1.3158 2.6E20 -3.500 1309/ PLOG/ 13.158 7.1E20 -3.320 1763/ PLOG/ 131.58 1.1E20 -2.780 2056/ ! J.P. Senosiain, S.J. Klippenstein, J.A. Miller, Proc. Combust. Inst. 30 (2005) 945-953. ! ------ ------ ------ ! CO+HO2=CO2+OH 1.6E05 2.180 17943 ! ! You X Wang H Goos E Sung C-J Klippenstein SJ JCPA 111:4031-4042 2007 ! ------ ------ ------ ! CO+O2=CO2+O 4.7E12 0.000 60500 ! ! Bacskay GB Mackie JC JPCA 109:2019-2025 2005 ! ------ ------ ------ ! CO+H2O2=HOCO+OH 3.6E04 2.500 28660 ! ! P Glarborg P Marshall CPL 475 (2009) 40-43 ! ------ ------ ------ ! HOCO(+M)=CO2+H(+M) 8.2E11 0.413 35335 ! LOW / 6.0E26 -3.148 37116 / TROE / 0.39 1.0E-30 1.0E30 / ! Fc = 0.39 ! DM Golden GP Smith AB McEwen C-L Yu B Eiteneer M Frenklach GL Vaghjiani AR Ravishankara FP Tully J Phys Chem. A 102 (1998) 8598-8606. ! ------ ------ ------ ! HOCO+H=CO2+H2 3.1E17 -1.3475 555 ! ! H.G. Yu, J.S. Francisco, J. Chem. Phys. 128 (2008) 244315. ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 (300-1000 K, fit). ! ------ ------ ------ ! HOCO+H=CO+H2O 6.0E15 -0.525 2125 ! ! H.G. Yu, J.S. Francisco, J. Chem. Phys. 128 (2008) 244315. ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 (300-1000 K, fit). ! ------ ------ ------ ! HOCO+O=CO2+OH 9.0E12 0.000 0 ! ! H.G. Yu, J.T. Muckerman, J.S. Francisco, J. Chem. Phys. 127 (2007) 094302. ! ------ ------ ------ ! HOCO+OH=CO2+H2O 4.6E12 0.000 -89 ! DUPLICATE ! HOCO+OH=CO2+H2O 9.5E06 2.000 -89 ! DUPLICATE ! ! Yu H-G Muckerman JT Francisco JS JPCA 109:5230-5236 2005 ! ------ ------ ------ ! HOCO+HO2=CO2+H2O2 4.0E13 0.000 0 ! ! H.G. Yu, G. Poggi, J.S. Francisco, J.T. Muckerman, J. Chem. Phys. 129 (2008) 214307. ! ------ ------ ------ ! HOCO+O2=CO2+HO2 4.0E09 1.000 0 ! ! H.G. Yu, J.T. Muckerman, J. Phys. Chem. A 110 (2006) 5312-5316. ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 (300-1000 K, fit). ! ------ ------ ------ ! ! ***************************************************************************** ! CH2O subset * ! ***************************************************************************** CH2O(+M)=HCO+H(+M) 8.0E15 0.000 87726 ! LOW / 1.3E36 -5.500 93932/ ! Troe J JPCA 109:8320-8328 2005 ! J. Troe, J. Phys. Chem. A 111 (2007) 3862–3867. ! ------ ------ ------ ! CH2O(+M)=CO+H2(+M) 3.7E13 0.000 71969 ! LOW / 4.4E38 -6.100 93932/ ! Troe J JPCA 109:8320-8328 2005 ! J. Troe, J. Phys. Chem. A 111 (2007) 3862–3867. ! ------ ------ ------ ! !CH2O+H=HCO+H2 5.9E03 3.130 1510 ! ! Wang SK Dames EE Davidson DF Hanson RK, J. Phys. Chem. A 118 10201-10209 2014 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2O+H=H+CO+H2 5.11E07 2.182 11524 PLOG/0.04 7.20E08 1.903 11733 / PLOG/1 5.11E07 2.182 11524 / PLOG/10 1.16E09 1.812 13163 / CH2O+H=HCO+H2 1 1 1 PLOG/0.04 7.435E23 -2.732 16379.1 / PLOG/1 1.357E23 -2.355 17518.7 / PLOG/10 7.314E23 -2.665 17634.6 / DUPLICATE CH2O+H=HCO+H2 1 1 1 PLOG/0.04 2.098E10 1.057 3719.6 / PLOG/1 1.639E15 -0.444 5682.4 / PLOG/10 4.189E09 1.294 3590.9 / DUPLICATE ! ------ ------ ------ ! ! CH2O+O=HCO+OH 4.2E11 0.570 2760 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2O+O=H+CO+OH 2.5141E21 -1.903 22674 CH2O+O=HCO+OH 5.634E31 -5.189 19968.2 DUPLICATE CH2O+O=HCO+OH 1.358E15 -0.530 4010.7 DUPLICATE ! ------ ------ ------ ! ! CH2O+O2=HCO+HO2 2.4E05 2.500 36461 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2O+O2=HCO+HO2 1.788E16 -0.639 45399.5 DUPLICATE CH2O+O2=HCO+HO2 6.632E08 1.360 37323.8 DUPLICATE CH2O+O2=H+CO+HO2 1.437E15 0.027 56388.3 ! ------ ------ ------ ! !CH2O+OH=HCO+H2O 2.4E07 1.830 -1116 ! ! S. Wang, D. F. Davidson, R. K. Hanson, Proc. Combust. Inst. 35 473-480 2015 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2O+OH=H+CO+H2O 7.24E10 0.892 9310 PLOG/0.04 7.03E10 0.911 8646 / PLOG/1 7.24E10 0.892 9310 / PLOG/10 8.37E10 0.879 9843 / CH2O+OH=HCO+H2O 1.854E09 1.256 -302.4 PLOG/0.04 3.559E09 1.167 -205.7 / !Av. (max) fit. error: 0.6% (3.3%) over T: 500--3000 [K] PLOG/1 1.854E09 1.256 -302.4 / !Av. (max) fit. error: 0.6% (3.3%) over T: 500--3000 [K] PLOG/10 1.070E09 1.330 -391.7 / !Av. (max) fit. error: 0.6% (3.2%) over T: 500--3000 [K] ! ------ ------ ------ ! ! CH2O+HO2=HCO+H2O2 4.1E04 2.500 10206 ! RAS/GLA08b EIT/FRE98 ! Eiteneer B Yu CL Goldenberg M Frenklach M JPCA 102:5196 1998 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2O+HO2=HCO+H2O2 4.444E08 1.298 12129.3 CH2O+HO2=H+CO+H2O2 2.4543E14 0.027 30120 ! ------ ------ ------ ! ! CH2O+CH3=HCO+CH4 3.2E01 3.360 4310 ! RAS/GLA08b CEC05 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2O+CH3=HCO+CH4 3.484E05 2.157 6234.2 CH2O+CH3=H+CO+CH4 1.9155E11 0.887 24224 ! ------ ------ ------ ! ! <<===== HCO =====>> HCO(+M)=H+CO(+M) 4.93E16 -0.93 19724 LOW/ 7.43E21 -2.36 19383/ TROE/ 0.103 139. 10900. 4550/ N2/1.5/ HE/1.3/ O2/1.5/ CO/1.5/ H2/2.0/ CH4/5.0/ CO2/3./ H2O/15./ ! Yang et al., 8th U. S. National Combustion Meeting, 2013, 070RK-0163. ! ------ ------ ------ ! HCO+H=CO+H2 1.1E14 0.000 0 ! ! Friedrichs G Herbon JT Davidson DF Hanson RK CPPC 4:5778-5788 2002 ! ------ ------ ------ ! HCO+O=CO+OH 3.0E13 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! HCO+O=CO2+H 3.0E13 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! HCO+OH=CO+H2O 1.1E14 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! HCO+O2=CO+HO2 6.9E06 1.900 -1369 ! ! FassheberN Friedrichs G Marshall P Glarborg P J. Phys. Chem. A 119 (2015) 7305-7315. ! ------ ------ ------ ! HCO+HO2=CO2+OH+H 3.0E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! HCO+HCO=CO+CH2O 2.7E13 0.000 0 ! ! Friedrichs G Herbon JT Davidson DF Hanson RK CPPC 4:5778-5788 2002 ! ------ ------ ------ ! ! ***************************************************************************** ! CH4 subset * ! ***************************************************************************** ! ------ ------ ------ ! CH3+H(+M)=CH4(+M) 2.3E14 0.032 144 ! LOW/2.7E35 -5.345 3380/ TROE /0.395 163.5 4250.3 1253676/ AR/0.61/ CH4/3.85/ H2O/10/ H2/4/ CO/1.4/ CO2/4/ C2H6/4.5/ N2/1.4/ HE/2/ ! H2O ? ! J. Troe, V. G. Ushakov, J. Chem. Phys. 136 (2012) 214309 ! ------ ------ ------ ! CH4+H=CH3+H2 4.1E03 3.156 8755 ! Sutherland JW Su M-C Michael JV IJCK 33:669-684 2001 ! ------ ------ ------ ! CH4+O=CH3+OH 4.4E05 2.500 6577 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH4+OH=CH3+H2O 1.0E06 2.182 2506 ! Srinivasan NK Su M-C Sutherland JW Michael JV JPCA 109:7902-7914 2005 ! ------ ------ ------ ! CH4+HO2=CH3+H2O2 4.7E04 2.500 21000 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH4+O2=CH3+HO2 2.03E5 2.745 51714 ! Srinivasan, Michael, Harding, Klippenstein, Combust Flame 149, 104 (2007) ! ------ ------ ------ ! CH4+CH2=CH3+CH3 4.3E12 0.000 10030 ! GLA/MIL98 BOH/WAG85 ! Bohland T Dobe S Wagner HGg BBPC 89:1110 (1985) ! ------ ------ ------ ! CH4+CH2(S)=CH3+CH3 4.3E13 0.000 0 ! GLA/MIL98 NBS86 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH4+CH=C2H4+H 3.0E13 0.000 -400 ! CEC92 ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! ! <<===== CH3 =====>> CH3+M=CH+H2+M 3.1E15 0.00 80871 ! V Vasudevan, RK Hanson, DM Golden, CT Bowman, DF Davidson, J. Phys. Chem. A 2007, 111, 4062-4072 ! ------ ------ ------ ! CH3+M=CH2+H+M 2.2E15 0.00 82659 ! V Vasudevan, RK Hanson, DM Golden, CT Bowman, DF Davidson, J. Phys. Chem. A 2007, 111, 4062-4072 ! ------ ------ ------ ! CH2+H2=CH3+H 4.4E05 2.39 7350 ! K-W Lu, H Matsui, C-L Huang, P Raghunath, N-S Wang, MC Lin, J. Phys. Chem. A 2010, 114, 5493–5502 ! ------ ------ ------ ! CH2(S)+H2=CH3+H 7.2E13 0.000 0 ! GLA/MIL98 CEC92 ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! CH3+O=CH2O+H 6.9E13 0.000 0 ! RAS/GLA08b CEC05,PRE/FLY00 (82%) ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3+O=H2+CO+H 1.5E13 0.000 0 ! RAS/GLA08b CEC05,PRE/FLY00 (18%) ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3+OH=CH2+H2O 4.3E04 2.568 3997 ! ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! 300-3000 K abstraction on the triplet surface (not in paper) ! ------ ------ ------ ! CH3+OH=CH3OH 6.196e13 -0.01761 -33.26 ! 100-4000 K high P limit for CH3+OH total capture PLOG / 0.001316 6.9E30 -6.63794 2829/ PLOG / 0.013158 1.1E32 -6.63695 3364/ PLOG / 0.131579 1.5E32 -6.36057 3954/ PLOG / 1.315789 5.6E30 -5.64842 4214/ PLOG / 13.157895 1.4E27 -4.33275 3685/ PLOG / 131.578947 1.3E22 -2.66369 2451/ ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! ------ ------ ------ ! CH3+OH=CH2(S)+H2O 4.3E15 -0.85972 1888 ! PLOG / 0.001316 1.1E14 -0.45845 -496 / PLOG / 0.013158 2.2E14 -0.53832 -220 / PLOG / 0.131579 1.2E15 -0.72747 600 / PLOG / 1.315789 4.3E15 -0.85972 1888 / PLOG / 13.157895 4.4E14 -0.53864 2932 / PLOG / 131.578947 6.1E10 0.59560 2923 / ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! ------ ------ ------ ! CH3+OH=H2+CH2O 3.6E12 -0.53245 2042 ! PLOG / 0.001316 3.9E09 0.25392 -1221 / PLOG / 0.013158 2.0E10 0.06025 -624 / PLOG / 0.131579 2.8E11 -0.24957 498 / PLOG / 1.315789 3.6E12 -0.53245 2042 / PLOG / 13.157895 2.2E12 -0.43166 3415 / PLOG / 131.578947 2.4E09 0.45344 3791 / ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! ------ ------ ------ ! CH3+OH=H+CH2OH 5.6E10 0.73966 3971 ! PLOG / 0.001316 8.4E09 0.96279 3230 / PLOG / 0.013158 8.4E09 0.96279 3230 / PLOG / 0.131579 1.0E10 0.94201 3295 / PLOG / 1.315789 5.6E10 0.73966 3971 / PLOG / 13.157895 5.5E11 0.48620 5443 / PLOG / 131.578947 2.5E10 0.90920 6402 / ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! ------ ------ ------ ! CH3+OH=H+CH3O 7.9E08 1.06457 11859 ! PLOG / 0.001316 7.9E08 1.06509 11859 / PLOG / 0.013158 7.9E08 1.06509 11859 / PLOG / 0.131579 7.9E08 1.06509 11859 / PLOG / 1.315789 7.9E08 1.06457 11859 / PLOG / 13.157895 1.0E09 1.03413 11970 / PLOG / 131.578947 3.1E09 0.92189 12981 / ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! ------ ------ ------ ! CH3+OH=H2+HCOH 6.5E11 0.11155 932 ! PLOG / 0.001316 1.2E09 0.83024 -2323 / PLOG / 0.013158 6.4E09 0.63305 -1701 / PLOG / 0.131579 8.0E10 0.33964 -565 / PLOG / 1.315789 6.5E11 0.11155 932 / PLOG / 13.157895 2.1E11 0.29509 2200 / PLOG / 131.578947 9.4E07 1.28631 2424 / ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! cis and trans products are combined as HCOH ! ------ ------ ------ ! CH3+HO2=CH3O+OH 1.0E12 0.2688 -688 ! Jasper, Klippenstein, Harding, Proc. Combust. Inst. 32, 279 (2009) ! ------ ------ ------ ! CH3+O2=CH3O+O 7.5E12 0.000 28297 ! ! Srinivasan NK Su M-C Sutherland JW Michael JV JPCA 109:7902-7914 2005 ! ------ ------ ------ ! CH3+O2=CH2O+OH 1.9E11 0.000 9842 ! ! Srinivasan NK Su M-C Sutherland JW Michael JV JPCA 109:7902-7914 2005 ! ------ ------ ------ ! CH3+O2=CH3OO 5.0E22 -3.85 2000 PLOG/1.0 5.0E22 -3.85 2000/ PLOG/10.0 3.35E21 -3.20 2300/ PLOG/20.0 3.25E29 -5.6 6850/ PLOG/20.0 4.10E20 -2.94 1900/ PLOG/50.0 2.83E18 -2.20 1400/ PLOG/50.0 5.60E28 -5.25 6850/ PLOG/100.0 1.05E19 -2.30 1800/ PLOG/100.0 4.10E30 -5.7 8750/ ! Fernandes RX Luther K Troe J JPCA 110:4442-4449 2006 (fit to data) ! ------ ------ ------ ! CH3+HCO=CH4+CO 1.8E20 -2.300 4781 PLOG/ 5.00E-02 2.9E18 -1.840 2134/ PLOG/ 1.00E-01 8.7E18 -1.970 2684/ PLOG/ 1.00E00 1.8E20 -2.300 4781/ PLOG/ 1.00E01 1.1E21 -2.450 7417/ ! R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. ! ------ ------ ------ ! CH3+HCO=CH2CO+H2 4.9E08 0.750 842 PLOG/ 5.00E-02 6.1E06 1.240 -1733/ PLOG/ 1.00E-01 1.1E07 1.180 -1303/ PLOG/ 1.00E00 4.9E08 0.750 842/ PLOG/ 1.00E01 1.6E11 0.109 4387/ ! R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. ! ------ ------ ------ ! CH3+CH3=C2H5+H 5.4E13 0.000 16055 ! RAS/GLA08b CEC05 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3+CH2=C2H4+H 1.2E15 -0.3432 153 ! ! Jasper AW Klippenstein SJ Harding LB JPCA 111:8689-8707 2007 ! ------ ------ ------ ! CH3+CH2(S)=C2H4+H 2.0E13 0.000 0 ! GLA/MIL98 NBS86 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3+CH=C2H3+H 3.0E13 0.000 0 ! GLA/MIL98 JAM est ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! CH3+C=C2H2+H 5.0E13 0.000 0 ! GLA/MIL98 JAM est ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! ! <<===== CH2 =====>> CH2+M=CH+H+M 5.6E15 0.000 89000 ! TIA/QI09 BAU/WAG95 ! Bauerle S Klatt M Wagner HGg BBPC 99:870 1995 ! ------ ------ ------ ! CH2+M=C+H2+M 5.8E12 0.500 68500 ! TIA/QI09 BAU/WAG95 ! Bauerle S Klatt M Wagner HGg BBPC 99:870 1995 ! ------ ------ ------ ! CH2+H=CH+H2 1.2E14 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2+O=CO+H+H 1.2E14 0.000 536 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2+O=CO+H2 8.0E13 0.000 536 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2+OH=CH2O+H 2.8E13 0.1228 161 ! TIA/QI09 JAS/HAR07 ! A.W. Jasper, S.J. Klippenstein, L.B. Harding, J. Phys. Chem. A 111 (2007) 8699-8707. ! ------ ------ ------ ! CH2+OH=CH+H2O 8.6E05 2.019 6776 ! TIA/QI09 JAS/HAR07 ! A.W. Jasper, S.J. Klippenstein, L.B. Harding, J. Phys. Chem. A 111 (2007) 8699-8707. ! ------ ------ ------ ! CH2+O2=CO2+H+H 2.1E09 0.9929 -269 ! ! SJK unpublished (2013) ! ------ ------ ------ ! CH2+O2=CH2O+O 1.3E06 2.4202 1604 ! ! SJK unpublished (2013) ! ------ ------ ------ ! CH2+CO2=CO+CH2O 1.0E11 0.000 1000 ! ! Glarborg P Miller JA Kee RJ CF 65:177 1986 est ! ------ ------ ------ ! CH2+CH2=C2H2+H+H 7.0E13 0.0022 8 ! ! Jasper AW Klippenstein SJ Harding LB JPCA 111:8689-8707 2007 ! ------ ------ ------ ! CH2+CH2=C2H2+H2 1.8E13 0.0022 8 ! ! Jasper AW Klippenstein SJ Harding LB JPCA 111:8689-8707 2007 ! ------ ------ ------ ! CH2+CH=C2H2+H 4.0E13 0.000 0 ! ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! CH2+C=C2H+H 5.0E13 0.000 0 ! ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! ! <<===== CH2(S) =====>> CH2(S)+N2=CH2+N2 1.3E13 0.000 430 ! ! Hayes F Lawrance WD Staker WS King KD JPC 100:11314 1996 (N2) ! ------ ------ ------ ! CH2(S)+AR=CH2+AR 1.5E13 0.000 884 ! ! Hayes F Lawrance WD Staker WS King KD JPC 100:11314 1996 ! ------ ------ ------ ! CH2(S)+H=CH2+H 2.0E14 0.000 0 ! ! JAM est ! ------ ------ ------ ! CH2(S)+H=CH+H2 3.0E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH2(S)+O=CO+2H 3.0E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH2(S)+OH=CH2O+H 3.0E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH2(S)+O2=CH2+O2 3.1E13 0.000 0 ! ISC=100% ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2(S)+H2O=CH2+H2O 3.0E13 0.000 0 ! ! Hack W Wagner HGg Wilms A BBPC 92:620-627 1988 ! Carstensen HH Wagner HGg BBPC 99:1539 1995 ! ------ ------ ------ ! CH2(S)+CO2=CH2O+CO 1.1E13 0.000 0 ! ! Koch M Temps FWagener R Wagner HGg BBPC 94:645-650 ! <<===== CH =====>> CH+H=C+H2 1.2E14 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH+O=CO+H 5.7E13 0.000 0 ! ! Messing I Filseth SV Sadowski CM Carrington T JCP 74:3874 1981 ! ------ ------ ------ ! !CH+OH=HCO+H 3.0E13 0.000 0 ! ! JAM est ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH+OH=HCO+H 6.400E16 -1.005 1426.6 CH+OH=H+CO+H 1.796E23 -2.473 19927.3 ! ------ ------ ------ ! CH+OH=C+H2O 4.0E07 2.000 3000 ! GLA/MIL98 JAM est ! ------ ------ ------ ! !CH+O2=HCO+O 3.3E13 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH+O2=HCO+O 7.018E16 -1.004 1426.1 CH+O2=H+CO+O 1.975E23 -2.473 19927.3 ! ------ ------ ------ ! CH+H2O=CH2O+H 8.5E08 1.144 -2051 ! ! SJK unpublished (2012) ! ------ ------ ------ ! ! CH+CO2=HCO+CO 8.8E06 1.750 -1040 ! ! P Glarborg, LLB Bentzen, EF 22, 291-296 (2008) ! Butler, J. E.; Fleming, J. W.; Goss, L. P.; Lin, M. C. ACS Symp. Ser. 1980, 134, 397. ! Berman, M. R.; Fleming, J. W.; Harvey, A. B.; Lin, M. C. Proc. Combust. Inst. 1982, 19, 73. ! Mehlmann, C.; Frost, M. J.; Heard, D. E.; Orr, B. J.; Nelson, P. F. J. Chem. Soc., Faraday Trans. 1996, 92, 2335–2341. ! Markus, M. W.; Roth, P.; Just, T. Int. J. Chem. Kinet. 1996, 28, 171–179. ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH+CO2=HCO+CO 1.876E10 0.745 386.5 CH+CO2=H+CO+CO 5.268E16 -0.723 18887.3 ! ------ ------ ------ ! CH+CH2O=CH2CO+H 9.5E13 0.000 -517 ! ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! ! <<===== C =====>> C+OH=CO+H 5.0E13 0.000 0 ! ! JAM est ! ------ ------ ------ ! C+O2=CO+O 2.0E13 0.000 0 ! ! Husain D Kirsch LJ Trans Faraday Soc 67:2025 1971 ! ------ ------ ------ ! ! ***************************************************************************** ! MeOH subset * ! ***************************************************************************** ! <<===== CH3OH =====>> ! CH3OH(+M)=CH3+OH(+M) see the reverse: CH3+OH=CH3OH ! ------ ------ ------ ! CH3OH(+M)=CH2(S)+H2O(+M) 3.1E18 -1.017 91712 LOW /5.4E23 -8.3446 99596/ TROE /0.9922 943 47310 47110/ ! Jasper AW Klippenstein SJ Harding LB Ruscic B JPCA 111:3932-3950 2007 ! ------ ------ ------ ! !CH3OH(+M)=CH2OH+H(+M) CH2OH+H(+M)=CH3OH(+M) 4.3E15 -0.790 0 ! LOW /3.844E37 -6.21 1333/ ! TROE /0.25 210 1434 1E30/ ! ! ------ ------ ------ ! CH3O+H(+M)=CH3OH(+M) 2.4E12 0.515 50 ! LOW /4.66E41 -7.44 14080/ ! TROE /0.7 100 90000 10000/ ! N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ ! ! GRI3.0 ! Ewig F Rhasa D Zellner R Ber. Bunsenges. Phys. Chem. 91:708-717 1987 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! (k/ktot=0.25[CEC05]) ! ------ ------ ------ ! CH3OH+H=CH2OH+H2 6.6E04 2.728 4449 ! ! Moses JI Visscher C Fortney JJ Showman AP Lewis NK Griffith CA Klippenstein SJ Shabram M Friedson AJ Marley MS Freedman RS Astrophys J 2011, 737, 15. ! ------ ------ ------ ! CH3OH+H=CH3O+H2 4.1E04 2.658 9221 ! ! Moses JI Visscher C Fortney JJ Showman AP Lewis NK Griffith CA Klippenstein SJ Shabram M Friedson AJ Marley MS Freedman RS Astrophys J 2011, 737, 15. ! ------ ------ ------ ! CH3OH+O=CH2OH+OH 2.1E13 0.000 5305 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CL Rasmussen, KH Andersen, K Dam-Johansen, P Glarborg, IJCK 40, 423-441 (2008) ! ------ ------ ------ ! CH3OH+O=CH3O+OH 3.7E12 0.000 5305 ! (~15% est) ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CL Rasmussen, KH Andersen, K Dam-Johansen, P Glarborg, IJCK 40, 423-441 (2008) ! ------ ------ ------ ! CH3OH+OH=CH2OH+H2O 1.5E08 1.4434 113 ! RAS/GLA08c SRI/MIC07 (85%) ! Srinivasan NK Su M-C Michael JV JPCA 111:3951-3958 2007 ! CL Rasmussen, KH Andersen, K Dam-Johansen, P Glarborg, IJCK 40, 423-441 (2008) ! ------ ------ ------ ! CH3OH+OH=CH3O+H2O 2.7E07 1.4434 113 ! RAS/GLA08c SRI/MIC07 (15%) ! Srinivasan NK Su M-C Michael JV JPCA 111:3951-3958 2007 ! CL Rasmussen, KH Andersen, K Dam-Johansen, P Glarborg, IJCK 40, 423-441 (2008) ! ------ ------ ------ ! CH3OH+HO2=CH2OH+H2O2 3.5E-4 4.850 10346 ! ! Alecu, I.M.; Truhlar, D.G. J Phys Chem A 2011, 115, 14599-14611. ! ------ ------ ------ ! CH3OH+HO2=CH3O+H2O2 1.5E-3 4.61 15828 !ARANDA/GLA12--REF21->SKODAV10 ! Alecu, I.M.; Truhlar, D.G. J Phys Chem A 2011, 115, 14599-14611. ! ------ ------ ------ ! CH3OH+O2=CH2OH+HO2 3.6E05 2.27 42760 !ARANDA/GLA12--REF21->SKODAV10 ! Klippenstein SJ Harding LB Davis MJ Tomlin AS Skodje RT PCI 2011, 33, 351-357. ! ------ ------ ------ ! CH3O+HO2=CH3OH+O2 1.4E11 0.00 0 ! Mousavipour, S. H.; Homayoon, Z. J Phys Chem A 2011, 115, 3291-3300. ! ------ ------ ------ ! ! <<===== CH2OH =====>> CH2OH(+M)=CH2O+H(+M) 7.37E10 0.811 39558.7 LOW / 3.50E21 -1.9900 23983.4 / TROE / 0.844 900 1 3315 / HE / 0.67 / AR / 0.85 / O2 / 1 / H2 / 2 / CO / 1.5 / CO2 / 2 / H2O / 6 / CH4 / 2 / CH2O / 2.5 / C2H6 / 3 / CH3OH / 3 / ! Dames and Golden, J. Phys. Chem. A 2013, 117, 7686−7696 ! ------ ------ ------ ! CH2OH+H=CH2O+H2 4.0E06 1.860 147 ! ! XU K Xu ZF Lin MC Mol Phys 105:2763-2776 2007 ! ------ ------ ------ ! ! CH2OH+H=CH3+OH See the reverse reaction ! ------ ------ ------ ! ! CH2OH+H(+M)=CH3OH(+M) See it in CH3OH subset ! ------ ------ ------ ! CH2OH+O=CH2O+OH 6.6E13 0.000 -693 ! Seetula JA Kalinovski IJ Slagle IR Gutman D Chem. Phys. Lett. 224:533 1994 ! ------ ------ ------ ! CH2OH+OH=CH2O+H2O 2.4E13 0.000 0 ! Tsang W JPCRD 16:471 1987 ! ------ ------ ------ ! CH2OH+HO2=CH2O+H2O2 1.2E13 0.000 0 ! Tsang W JPCRD 16:471 1987 ! ------ ------ ------ ! CH2OH+O2=CH2O+HO2 7.2E13 0.000 3736 DUPLICATE CH2OH+O2=CH2O+HO2 2.9E16 -1.500 0 DUPLICATE ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2OH+CH3=C2H4+H2O 7.2E29 -5.0344 9245 ! PLOG/ 0.001 6.3E24 -3.7134 2798 / PLOG/ 0.010 1.2E25 -3.7867 3001 / PLOG/ 0.100 3.2E27 -4.4500 5345 / PLOG/ 1.000 7.2E29 -5.0344 9245 / PLOG/ 10.00 1.7E27 -4.1839 11152 / PLOG/ 100.0 3.9E17 -1.3688 8978 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH2OH+HCO=CH3OH+CO 1.0E13 0.000 0 ! ! Tsang W JPCRD 16:471 1987 ! Friedrichs G Herbon JT Davidson DF Hanson RK IJCK 36:157-169 2004 ! ------ ------ ------ ! CH2OH+HCO=CH2O+CH2O 1.5E13 0.000 0 ! ! Tsang W JPCRD 16:471 1987 ! Friedrichs G Herbon JT Davidson DF Hanson RK IJCK 36:157-169 2004 ! ------ ------ ------ ! ! CH3OH+HCO=CH2OH+CH2O 4.91E-14 7.3700 9730.8 ! Shi, Ran, Qin, Qi, Zhang, Comput. Theor. Chem. 1074 (2015) 73-82 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH3OH+HCO=CH2OH+CH2O 4.027E-10 6.074 10715.6 DUPLICATE CH3OH+HCO=CH2OH+CH2O 6.006E-04 4.468 18123.9 DUPLICATE CH3OH+H+CO=CH2OH+CH2O 8.316E-05 5.095 14283.2 ! ------ ------ ------ ! CH2OH+CH2OH=CH3OH+CH2O 4.8E12 0.000 0 ! RAS/GLA08c NBS87 ! Tsang W JPCRD 16:471 1987 ! ------ ------ ------ ! CH2OH+CH3O=CH3OH+CH2O 2.4E12 0.000 0 ! RAS/GLA08c NBS87 ! Tsang W JPCRD 16:471 1987 ! ------ ------ ------ ! !CH2OH+CH4=CH3OH+CH3 2.2E01 3.100 16227 ! RAS/GLA08c NBS87 ! Tsang W JPCRD 16:471 1987 ! the reverse of CH3OH+CH3=CH2OH+CH4 ! ------ ------ ------ ! ! <<===== CH3O =====>> CH3O(+M)=CH2O+H(+M) 1.13E10 1.210 24068.8 LOW/ 6.02E16 -0.5470 18011.9 / TROE / 0.341 28 1000 2339 / HE/0.67/AR/0.85/O2/1/H2/2/CO/1.5/CO2/2/H2O/6/CH4/2/CH2O/2.5/C2H6/3/CH3OH/3/ ! Dames and Golden, J. Phys. Chem. A 2013, 117, 7686−7696 ! ------ ------ ------ ! CH3O+H=CH2O+H2 7.6E08 1.500 -519 ! ! XU K Xu ZF Lin MC Mol Phys 105:2763-2776 2007 (1 atm) ! ------ ------ ------ ! ! CH3O+H=CH3+OH ! See the reverse reaction ! ------ ------ ------ ! ! CH3O+H(+M)=CH3OH(+M) see it in CH3OH subset ! ------ ------ ------ ! CH3O+O=CH2O+OH 3.8E12 0.000 0 ! ! Ewig F Rhasa D Zellner R Ber. Bunsenges. Phys. Chem. 91:708-717 1987 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! (k/ktot=0.25[CEC05]) ! ------ ------ ------ ! CH3O+OH=CH2O+H2O 1.8E13 0.000 0 ! RAS/GLA08c NBS86 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3O+HO2=CH2O+H2O2 3.0E11 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3O+O2=CH2O+HO2 4.8E-1 3.567 -1055 ! ! V Aranda JM Christensen MU Alzueta AD Jensen P Glarborg S Gersen Y Gao P Marshall, IJCK 45 (2013) 283-294. ! ------ ------ ------ ! CH3O+CO=CH3+CO2 9.5E25 -4.930 9080 ! RAS/GLA08c WAN/GU99 1bar,200-1000K ! Wang B Hou H Gu Y JPCA 103:8021-8029 1999 (1 bar,200-1000 K) ! ------ ------ ------ ! CH3O+CH3=CH2O+CH4 2.4E13 0.000 0 ! RAS/GLA08b NBS86 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3OH+CH3=CH3O+CH4 1.25E-2 4.161 6002 !T: 400-2000 K ! Hashemi, Christensen, Gersen, Levinsky, Klippenstein, Glarborg, High-pressure oxidation of methane, Combust. Flame 172 (2016) 349–364. ! ------ ------ ------ ! CH3OH+CH3=CH2OH+CH4 7.4E-1 3.781 7183 ! ! Alecu and Truhlar, J Phys Chem A 115 (2011) 14599-14611 ! ------ ------ ------ ! ! CH3OH+HCO=CH3O+CH2O 1.21E-03 4.3400 23046.1 ! Shi, Ran, Qin, Qi, Zhang, Comput. Theor. Chem. 1074 (2015) 73-82 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH3OH+HCO=CH3O+CH2O 9.926E00 3.044 24031.0 DUPLICATE CH3OH+HCO=CH3O+CH2O 1.482E07 1.438 31439.5 DUPLICATE CH3OH+H+CO=CH3O+CH2O 2.049E06 2.065 27598.5 ! ------ ------ ------ ! CH3O+CH3O=CH3OH+CH2O 6.0E13 0.000 0 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! ! <<===== CH3OOH =====>> CH3OOH(+M)=CH3O+OH(+M) 4.1E19 -1.153 44226 ! LOW / 3.9E42 -7.502 46730/ TROE /0.8375 36562 498.8 9990/ ! A.W. Jasper, S.J. Klippenstein, L.B. Harding, Proc. Combust. Inst. 32 (2009) 279-286. ! ------ ------ ------ ! CH3OOH+H=CH2OOH+H2 5.4E10 0.000 1860 ! RAS/GLA08b SLE/WAR77 (45%) ! Slemr F Warneck P IJCK 9:267 1977 ! ------ ------ ------ ! CH3OOH+H=CH3OO+H2 5.4E10 0.000 1860 ! RAS/GLA08b SLE/WAR77 (45%) ! Slemr F Warneck P IJCK 9:267 1977 ! ------ ------ ------ ! CH3OOH+H=CH3O+H2O 1.2E10 0.000 1860 ! RAS/GLA08b SLE/WAR77 (10%) ! Slemr F Warneck P IJCK 9:267 1977 ! ------ ------ ------ ! CH3OOH+O=CH2OOH+OH 1.6E13 0.000 4750 ! RAS/GLA08b CEC05 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3OOH+O=CH3OO+OH 8.7E12 0.000 4750 ! RAS/GLA08b CEC05 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3OOH+OH=CH3OO+H2O 1.1E12 0.000 -437 ! RAS/GLA08b CEC05 (fit to VAG/RAV89) ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3OOH+OH=CH2OOH+H2O 7.2E11 0.000 -258 ! RAS/GLA08b CEC05 (fit to VAG/RAV89) ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3OOH+HO2=CH3OO+H2O2 4.1E04 2.500 10206 ! CL Rasmussen JG Jacobsen P Glarborg IJCK 40 (2008) 778-807 ! est CH2O+HO2=HCO+H2O2 ! ------ ------ ------ ! ! <<===== CH3OO =====>> CH3OO+H=CH3O+OH 1.0E14 0.000 0 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3OO+O=CH3O+O2 2.850E10 1. -724 ! eq to HO2+O ! est HO2+O ! ------ ------ ------ ! CH3OO+OH=CH3O+HO2 5.11E15 -0.8100 0.0 ! C. Yan, S. Kocevska, L.N. Krasnoperov, J. Phys. Chem. A 2016, 120, 6111−6121 ! ------ ------ ------ ! CH3OO+HO2=CH3OOH+O2 2.5E11 0.000 -1490 ! RAS/GLA08b TYN/WAL01 ! Tyndall GS Cox RA Granier C Lesclaux R Moortgat GK Pilling MJ Ravishankara AR Wallington TJ J Geophys Res 106:12157-12182 2001 ! ------ ------ ------ ! CH3OO+CH3=CH3O+CH3O 5.1E12 0.000 -1411 ! RAS/GLA08b KEI/PIL88 ! Keiffer M Miscampbell AJ Pilling MJ JCSFT2 84:505 1988 ! ------ ------ ------ ! ! CH3OOH+CH3=CH3OO+CH4 1.6E-3 4.322 -235 ! ! Hashemi, Christensen, Gersen, Levinsky, Klippenstein, Glarborg, High-pressure oxidation of methane, Combust. Flame 172 (2016) 349–364. CH3OO+CH4=CH3OOH+CH3 4.45E-3 4.691 19868 !T: 400-2000 K ! Hashemi, Christensen, Gersen, Levinsky, Klippenstein, Glarborg, High-pressure oxidation of methane, Combust. Flame 172 (2016) 349–364. ! ------ ------ ------ ! CH3OO+CH2OH=CH2O+CH3OOH 1.2E13 0.000 0 ! ! est CH2OH+HO2=CH2O+H2O2 ! ------ ------ ------ ! CH3OO+HCO=CH3O+H+CO2 3.0E13 0.000 0 ! ! CL Rasmussen JG Jacobsen P Glarborg IJCK 40 (2008) 778-807 ! est HCO+HO2=CO2+OH+H ! ------ ------ ------ ! CH3OO+CO=CH3O+CO2 1.6E05 2.180 17940 ! ! CL Rasmussen JG Jacobsen P Glarborg IJCK 40 (2008) 778-807 ! est CO+HO2=CO2+OH ! ------ ------ ------ ! ! CH3OO+CH2O=CH3OOH+HCO 4.1E04 2.500 10206 ! ! CL Rasmussen JG Jacobsen P Glarborg IJCK 40 (2008) 778-807 ! est CH2O+HO2=HCO+H2O2 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH3OO+CH2O=CH3OOH+HCO 1.981E09 1.111 12499.5 CH3OO+CH2O=CH3OOH+H+CO 2.454E14 0.027 30133.3 ! ------ ------ ------ ! CH3OO+CH3O=CH2O+CH3OOH 3.0E11 0.000 0 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3OO+CH3OH=CH3OOH+CH2OH 4.0E13 0.000 19400 ! ! CL Rasmussen JG Jacobsen P Glarborg IJCK 40 (2008) 778-807 ! est CH3OH+HO2=CH2OH+H2O2 ! ------ ------ ------ ! CH3OO+CH3OO=CH3O+CH3O+O2 1.1E18 -2.400 1800 ! RAS/GLA08b CEC05 (RAS/GLA08d fit 250> HCOH=CO+H2 6.560E13 0.000 49465 ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ------ ------ ------ ! HCOH=CH2O 5.150E13 0.000 32109 ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ------ ------ ------ ! HCOH+H=CH2O+H 1.0E14 0.000 0 ! ! est ! ------ ------ ------ ! HCOH+H=HCO+H2 2.0E13 0.000 0 ! ! est ! ------ ------ ------ ! HCOH+H=H+CO+H2 1.0E13 0.000 0 ! ! est ! ------ ------ ------ ! HCOH+O=CO2+2H 3.0E13 0.000 0 ! ! est ! ------ ------ ------ ! HCOH+OH=HCO+H2O 2.0E13 0.000 0 ! ! est ! ------ ------ ------ ! HCOH+OH=H+CO+H2O 1.0E13 0.000 0 ! ! est ! ***************************************************************************** ! C2 subset * ! ***************************************************************************** ! <<===== C2H6 =====>> CH3+CH3(+M)=C2H6(+M) 9.5E14 -0.538 179 ! LOW /1.269E41 -7.0 2762/ ! TROE /0.62 73 1180 1E30/ ! Fc=0.38exp(-T/73)+0.62exp(-T/1180) ! S.J. Klippenstein, et al., Phys. Chem. Chem. Phys. 8 (2006) 1133–1147. ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! C2H6+H=C2H5+H2 7.35E03 3.1 5340.02 DUPLICATE C2H6+H=C2H5+H2 3.26E14 0 13666.81 DUPLICATE ! R. Sivaramakrishnan, et al., Int. J. Chem. Kinet. 44 (2012) 194–205. ! ------ ------ ------ ! C2H6+O=C2H5+OH 1.8E05 2.800 5800 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! C2H6+OH=C2H5+H2O 1.61E06 2.224 740.73 ! L. N. Krasnoperov, J. V. Michael, J. Phys. Chem. A, 108 (2004) 5643–5648. ! ------ ------ ------ ! C2H6+HO2=C2H5+H2O2 8.7E4 2.65 18900 ! H-H Carstensen, AM Dean Proc Combust Inst 30 (2005) 995-1003 ! ------ ------ ------ ! C2H6+O2=C2H5+HO2 2.92E07 1.9 49548 ! A. S. Sharipov, A. M. Starik, J. Phys. Chem. A 116 (2012) 8444–8454. ! ------ ------ ------ ! C2H6+CH3=C2H5+CH4 3.5E01 3.440 10384 ! ! S.L. Peukert, N.J. Labbe, R. Sivaramakrishnan, J.V. Michael, J. Phys. Chem. A 117 (2013) 10228–10238 (500 - 2000 K) ! ------ ------ ------ ! C2H6+CH2(S)=C2H5+CH3 1.2E14 0.000 0 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! C2H6+CH3OO=CH3OOH+C2H5 4.04E01 3.55 1.69E4 ! H-H Carstensen, A.M. Dean, O. Deutschmann, Proc. Combust. Inst. 31 (2007) 149–157 ! ------ ------ ------ ! ! <<===== C2H5 =====>> C2H4+H(+M)=C2H5(+M) 1.4E09 1.463 1355 LOW /2.0E39 -6.642 5769/ ! TROE /-0.569 299 9147 152.4/ ! N2/1.2/ CO/1.5/ H2/2/ CO2/3/ H2O/10./ ! Miller JA Klippenstein PCCP 6:1192-1202 2004 ! ------ ------ ------ ! C2H5+H(+M)=C2H6(+M) 5.2E17 -0.990 1580 LOW /1.99E41 -7.08 6685/ ! TROE /0.8422 125 2219 6882/ ! N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ ! ! Stewart PH Rothem T Golden DM PCI 22:943-952 ! ------ ------ ------ ! C2H5+O=CH3+CH2O 4.2E13 0.000 0 ! Slagle IR Sarzynski D Gutman D Miller JA Melius CF JCSFT2 84:491 1988 ! ------ ------ ------ ! C2H5+O=CH3CHO+H 5.3E13 0.000 0 ! Slagle IR Sarzynski D Gutman D Miller JA Melius CF JCSFT2 84:491 1988 ! ------ ------ ------ ! C2H5+O=C2H4+OH 3.1E13 0.000 0 ! Slagle IR Sarzynski D Gutman D Miller JA Melius CF JCSFT2 84:491 1988 ! ------ ------ ------ ! C2H5+OH=C2H4+H2O 7.9E22 -2.9892 3863 ! PLOG/ 0.001 1.3E19 -1.960 273 / PLOG/ 0.010 1.2E19 -1.9533 239 / PLOG/ 0.100 4.1E19 -2.1007 625 / PLOG/ 1.000 7.9E22 -2.9892 3863 / PLOG/ 10.00 2.8E24 -3.3287 7749 / PLOG/ 100.0 4.7E18 -1.5805 7999 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! C2H5+OH=CH3+CH2OH 6.5E21 -2.3515 6023 ! PLOG/ 0.001 9.2E17 -1.2994 2505 / PLOG/ 0.010 1.1E18 -1.3206 2569 / PLOG/ 0.100 5.7E18 -1.5182 3185 / PLOG/ 1.000 6.5E21 -2.3515 6023 / PLOG/ 10.00 1.9E25 -3.2495 10576 / PLOG/ 100.0 6.5E22 -2.4427 12647 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! C2H5+HO2=CH3CH2O+OH 3.1E13 0.000 0 ! RAS/GLA08b LUD/TEM06 ! Ludwig W Brandt B Friedrichs G Temps F JPCA 110:3330-3337 2006 ! ------ ------ ------ ! C2H5+O2=CH3CH2OO 1.59E30 -5.56 5909.0 PLOG/1.000E-04 1.28E42 -11.12 5137.0/ PLOG/3.000E-04 1.95E43 -11.30 5485.0/ PLOG/1.000E-03 1.22E44 -11.36 5850.0/ PLOG/3.000E-03 3.23E44 -11.32 6198.0/ PLOG/1.000E-02 1.31E45 -11.33 6761.0/ PLOG/3.000E-02 1.20E45 -11.15 7163.0/ PLOG/1.000E-01 4.34E44 -10.83 7564.0/ PLOG/3.000E-01 4.87E43 -10.37 7810.0/ PLOG/1.000E00 3.98E42 -9.86 8124.0/ PLOG/3.000E00 1.24E40 -8.95 7857.0/ PLOG/1.000E01 2.16E37 -7.95 7525.0/ PLOG/3.000E01 1.59E34 -6.88 6913.0/ PLOG/1.000E02 1.59E30 -5.56 5909.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! C2H5+O2=C2H4+HO2 1.89E11 0.14 6373.0 PLOG/1.000E-04 9.10E00 2.87 -5099.0/ PLOG/3.000E-04 1.18E01 2.84 -5029.0/ PLOG/1.000E-03 2.82E01 2.73 -4780.0/ PLOG/3.000E-03 1.10E02 2.56 -4380.0/ PLOG/1.000E-02 9.57E02 2.30 -3735.0/ PLOG/3.000E-02 1.32E04 1.98 -2933.0/ PLOG/1.000E-01 4.90E05 1.54 -1790.0/ PLOG/3.000E-01 2.41E07 1.07 -497.7/ PLOG/1.000E00 2.47E09 0.51 1157.0/ PLOG/3.000E00 1.36E11 0.04 2789.0/ PLOG/1.000E01 3.13E12 -0.31 4501.0/ PLOG/3.000E01 5.29E12 -0.33 5728.0/ PLOG/1.000E02 1.89E11 0.14 6373.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! C2H5+O2=CH2CH2OOH 1.90E15 -1.72 8034.0 PLOG/1.000E-04 3.23E21 -5.53 -83.5/ PLOG/3.000E-04 4.60E23 -6.12 586.3/ PLOG/1.000E-03 2.86E25 -6.60 1279.0/ PLOG/3.000E-03 2.90E24 -6.19 1229.0/ PLOG/1.000E-02 5.88E25 -6.49 2026.0/ PLOG/3.000E-02 2.90E25 -6.26 2449.0/ PLOG/1.000E-01 4.63E26 -6.47 3598.0/ PLOG/3.000E-01 4.74E26 -6.29 4518.0/ PLOG/1.000E00 3.59E26 -6.03 5715.0/ PLOG/3.000E00 6.32E25 -5.58 6793.0/ PLOG/1.000E01 6.63E23 -4.74 7756.0/ PLOG/3.000E01 7.71E20 -3.63 8319.0/ PLOG/1.000E02 1.90E15 -1.72 8034.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! C2H5+O2=cC2H4O+OH 9.68E14 -1.22 12500.0 PLOG/1.000E-04 1.37E-05 4.20 -5618.0/ PLOG/3.000E-04 1.85E-05 4.16 -5537.0/ PLOG/1.000E-03 4.96E-05 4.04 -5260.0/ PLOG/3.000E-03 2.27E-04 3.85 -4825.0/ PLOG/1.000E-02 2.59E-03 3.55 -4121.0/ PLOG/3.000E-02 5.18E-02 3.18 -3238.0/ PLOG/1.000E-01 4.06E00 2.65 -1928.0/ PLOG/3.000E-01 6.08E02 2.04 -370.9/ PLOG/1.000E00 4.86E05 1.22 1802.0/ PLOG/3.000E00 4.99E08 0.39 4218.0/ PLOG/1.000E01 8.78E11 -0.49 7190.0/ PLOG/3.000E01 1.69E14 -1.09 9936.0/ PLOG/1.000E02 9.68E14 -1.22 12500.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! C2H6+HCO=C2H5+CH2O 2.3E00 3.740 16933 ! Huynh L.K.; Truong T.N. Theor. Chem. Acct. 120 (2008) 107-118 ! ------ ------ ------ ! C2H5+HCO=CH2CHO+CH3 6.5E21 -2.3515 6023 PLOG/ 0.001 9.2E17 -1.2994 2505 / PLOG/ 0.010 1.1E18 -1.3206 2569 / PLOG/ 0.100 5.7E18 -1.5182 3185 / PLOG/ 1.000 6.5E21 -2.3515 6023 / PLOG/ 10.00 1.9E25 -3.2495 10576 / PLOG/ 100.0 6.5E22 -2.4427 12647 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! C2H5+CH3=C2H4+CH4 9.0E11 0.000 0 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! C2H5+HCO=C2H6+CO 4.3E13 0.000 0 ! ! Baggott, J.E.; Frey, H.M.; Lightfoot, P.D.; Walsh, R. J. Phys. Chem. 91 (1987) 3386 ! ------ ------ ------ ! C2H5+CH3OO=CH3O+CH3CH2O 5.1E12 0.000 -1410 ! CL Rasmussen JG Jacobsen P Glarborg IJCK 40 (2008) 778-807 ! est CH3OO+CH3=CH3O+CH3O ! ------ ------ ------ ! C2H5+C2H5=C2H6+C2H4 1.5E12 0.000 0 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! <<===== C2H4 =====>> !C2H4+H=CH3+CH2 ! see the reverse ! ------ ------ ------ ! !C2H4+H=CH3+CH2(S) ! see the reverse ! ------ ------ ------ ! C2H3+H(+M)=C2H4(+M) 3.9E13 0.200 0 ! LOW /2.10E24 -1.3 0/ ! TROE /0.5 1E-30 1E30 1E30/ ! ! Harding LB Georgievskii Y Klippenstein SJ JPCA 109:4646-4656 2005 ! Monks PS Nesbitt FL Payne WA Scanlon M Stief LJ Shallcross DE JPC 99:17151-17159 1995 ! ------ ------ ------ ! C2H4(+M)=H2CC+H2(+M) 8.0E12 0.440 88800 ! GIM/GLA09 WAN01 LOW/7.0E50 -9.31 99900/ TROE/0.735 180 1035 5417/ H2O/6/ AR/0.7/ ! Wang H IJCK 33:698-706 2001 ! ------ ------ ------ ! C2H4+H=C2H3+H2 2.4E02 3.620 11266 ! RAS/GLA08b CEC05 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! ! C2H4+O=CH3+HCO 5.88E17 -1.7170 2891.438 ! Li, Jasper, Zador, Miller, Klippenstein, Proc. Combust. Inst. (2016) ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): C2H4+O=CH3+HCO 1.482E21 -2.859 3673.8 DUPLICATE C2H4+O=CH3+HCO 5.428E27 -4.600 10923.4 DUPLICATE C2H4+O=CH3+H+CO 3.520E27 -4.190 22818.7 ! ------ ------ ------ ! C2H4+O=CH3CO+H 8.66E12 -0.4843 1956.685 ! Li, Jasper, Zador, Miller, Klippenstein, Proc. Combust. Inst. (2016) ! ------ ------ ------ ! C2H4+O=CH2CHO+H 9.15E09 0.9475 1723.344 ! Li, Jasper, Zador, Miller, Klippenstein, Proc. Combust. Inst. (2016) ! ------ ------ ------ ! C2H4+O=CH2+CH2O 5.77E06 1.9910 2857.678 ! Li, Jasper, Zador, Miller, Klippenstein, Proc. Combust. Inst. (2016) ! ------ ------ ------ ! C2H4+O=CH2CO+H2 1.12E17 -1.8310 3177.4 ! Li, Jasper, Zador, Miller, Klippenstein, Proc. Combust. Inst. (2016) ! ------ ------ ------ ! C2H4+OH=C2H3+H2O 1.3E-1 4.200 -860 ! GIM/GLA09 SEN/MIL06 ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:6960-6970 2006 ! ------ ------ ------ ! C2H4+OH=CH3+CH2O 1.8E05 1.68 2061 ! PLOG /0.01 5.4E00 2.92 -1733/ PLOG /0.025 3.2E01 2.71 -1172/ PLOG /0.1 5.6E02 2.36 -181/ PLOG /1. 1.8E05 1.68 2061/ PLOG /10. 2.4E09 0.56 6007/ PLOG /100. 2.8E13 -0.50 11455/ ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:6960-6970 2006 ! ------ ------ ------ ! C2H4+OH=CH3CHO+H 2.4E-2 3.91 1723 ! PLOG /0.01 2.4E-7 5.30 -2051./ PLOG /0.025 8.7E-5 4.57 -618./ PLOG /0.1 4.0E-1 3.54 1882./ PLOG /1. 2.4E-2 3.91 1723./ PLOG /10. 8.3E08 1.01 10507./ PLOG /100. 6.8E09 0.81 13867./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:6960-6970 2006 ! ------ ------ ------ ! C2H4+OH=CH2CHOH+H 3.2E05 2.19 5256 ! PLOG /0.01 1.0E04 2.60 4121./ PLOG /0.025 1.1E04 2.60 4129./ PLOG /0.1 1.5E04 2.56 4238./ PLOG /1. 3.2E05 2.19 5256./ PLOG /10. 1.9E08 1.43 7829./ PLOG /100. 8.6E10 0.75 11491./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:6960-6970 2006 ! ------ ------ ------ ! C2H4+OH=CH2CH2OH 5.91E41 -10.43 4832. ! JPCA 110 6960-6970 (2006) PLOG /0.01 2.76E47 -11.64 11099./ PLOG /0.025 6.02E37 -9.76 1995./ PLOG /0.1 6.02E37 -9.65 2363./ PLOG /1. 6.02E37 -8.14 8043./ PLOG /10. 6.02E37 -7.77 10736./ PLOG /100. 6.02E37 -7.44 14269./ ! inf 6.02E37 -8.88 5170 ! inf 4.46E07 1.55 -1564 DUPLICATE C2H4+OH=CH2CH2OH 1 1 1 PLOG /0.025 4.96E37 -8.68 5355./ PLOG /0.1 2.56E35 -7.79 5017./ PLOG /1. 7.29E31 -6.91 2855./ PLOG /10. 3.02E26 -4.87 2297./ PLOG /100. 2.79E19 -2.41 1011./ DUPLICATE ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:6960-6970 2006 ! ------ ------ ------ ! ! C2H4+HO2=C2H5+O2 see the reverse ! C2H4+HO2=CH3CH2OO see the reverse ! ------ ------ ------ ! C2H4+HO2=CH2CH2OOH 4.40E18 -2.17 16840.0 PLOG/1.000E-04 3.14E20 -5.24 11030.0/ PLOG/3.000E-04 2.70E20 -5.14 11430.0/ PLOG/1.000E-03 2.57E21 -5.24 12190.0/ PLOG/3.000E-03 1.17E23 -5.53 12990.0/ PLOG/1.000E-02 6.65E25 -6.13 14140.0/ PLOG/3.000E-02 2.22E27 -6.37 14980.0/ PLOG/1.000E-01 8.69E28 -6.60 16010.0/ PLOG/3.000E-01 3.44E29 -6.55 16800.0/ PLOG/1.000E00 2.67E29 -6.27 17530.0/ PLOG/3.000E00 2.15E28 -5.71 17940.0/ PLOG/1.000E01 1.49E26 -4.82 18070.0/ PLOG/3.000E01 2.14E23 -3.77 17820.0/ PLOG/1.000E02 4.40E18 -2.17 16840.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! C2H4+HO2=cC2H4O+OH 2.22E12 0.16 19980.0 PLOG/1.000E-04 1.03E04 2.42 12050.0/ PLOG/3.000E-04 1.07E04 2.41 12060.0/ PLOG/1.000E-03 1.09E04 2.41 12070.0/ PLOG/3.000E-03 1.15E04 2.41 12080.0/ PLOG/1.000E-02 1.34E04 2.39 12120.0/ PLOG/3.000E-02 2.01E04 2.34 12230.0/ PLOG/1.000E-01 5.97E04 2.20 12530.0/ PLOG/3.000E-01 4.15E05 1.96 13090.0/ PLOG/1.000E00 1.32E07 1.54 14120.0/ PLOG/3.000E00 9.33E08 1.02 15470.0/ PLOG/1.000E01 1.08E11 0.45 17220.0/ PLOG/3.000E01 2.12E12 0.11 18750.0/ PLOG/1.000E02 2.22E12 0.16 19980.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! C2H4+O2=C2H3+HO2 7.1E13 0.000 60010 ! GIM/GLA09 HOU/WAN05 ! Hua H Ruscic B Wang B CP 311:335-341 2005 ! ------ ------ ------ ! C2H4+CH3=C2H3+CH4 9.76E02 2.9470 15148.0 DUPLICATE C2H4+CH3=C2H3+CH4 8.13E-05 4.4170 8835.8 DUPLICATE ! Miller and Klippenstein, J. Phys. Chem. A, 2013, 117 (13), pp 2718–2727 ! ------ ------ ------ ! C2H4+CH2(S)=C2H3+CH3 4.92E09 1.02 600 PLOG / 0.01 1.77E19 -1.95 6787 / PLOG / 0.1 1.68E19 -1.80 4310 / PLOG / 1 4.16E24 -3.19 9759 / PLOG / 10 7.89E24 -3.08 13894 / PLOG / 100 7.36E29 -4.28 23849 / DUPLICATE C2H4+CH2(S)=C2H3+CH3 4.92E09 1.02 600 PLOG / 0.01 4.30E12 0.19 -110 / PLOG / 0.1 2.26E11 0.54 48 / PLOG / 1 4.92E09 1.02 600 / PLOG / 10 1.47E08 1.33 1228 / PLOG / 100 8.11E10 0.55 5507 / DUPLICATE ! Ye, Georgievskii, Klippenstein, Proceed. Combust. Inst. 35 (2015) 223–230 ! <<===== C2H3 =====>> C2H2+H(+M)=C2H3(+M) 1.7E10 1.266 2709 LOW /6.3E31 -4.664 3780 / TROE /0.7878 -10212 1.E-30 / H2/2/ CO/2/ CO2/3/ H2O/5/ ! Miller JA Klippenstein PCCP 6:1192-1202 2004 ! ------ ------ ------ ! C2H3+H=C2H2+H2 4.5E13 0.000 0 ! Monks PS Nesbitt FL Payne WA Scanlon M Stief LJ Shallcross DE JPC 99:17151-17159 1995 ! ------ ------ ------ ! ! C2H3+H=CH3+CH ! see the reverse ! ------ ------ ------ ! C2H3+O=CH2CO+H 3.0E13 0.000 0 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! C2H3+OH=C2H2+H2O 2.0E13 0.000 0 ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! C2H3+HO2=CH2CHO+OH 3.0E13 0.000 0 ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! C2H3+O2=CH2CHOO 4.07E27 -4.67 5222.0 PLOG/1.00E-02 1.6E24 -5.450 9662/ PLOG/1.00E-01 3.5E56 -15.010 19160/ PLOG/3.16E-01 1.3E64 -16.970 21290/ PLOG/1.00E00 3.3E61 -15.790 20150/ PLOG/3.16E00 7.3E53 -13.110 17300/ PLOG/1.00E01 4.2E48 -11.210 16000/ PLOG/3.16E01 2.3E43 -9.380 14810/ PLOG/1.00E02 3.4E39 -8.040 14360/ DUPLICATE C2H3+O2=CH2CHOO 4.07E27 -4.67 5222.0 PLOG/1.00E-02 1.8E-9 4.150 -4707/ PLOG/1.00E-01 2.4E22 -4.520 2839/ PLOG/3.16E-01 2.0E26 -5.430 2725/ PLOG/1.00E00 6.1E28 -5.890 3154/ PLOG/3.16E00 2.1E29 -5.800 3520/ PLOG/1.00E01 3.5E28 -5.370 3636/ PLOG/3.16E01 3.3E27 -4.950 3610/ PLOG/1.00E02 1.0E27 -4.720 3680/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=CHCHO+OH 2.84E14 -0.80 7232.0 PLOG/1.00E-02 3.9E11 -0.110 2131/ PLOG/1.00E-01 1.1E09 0.550 46/ PLOG/3.16E-01 8.5E08 0.560 1/ PLOG/1.00E00 2.8E14 -1.830 5/ PLOG/3.16E00 2.6E20 -2.840 7530/ PLOG/1.00E01 9.2E14 -2.260 0/ PLOG/3.16E01 6.1E25 -4.210 13050/ PLOG/1.00E02 1.7E30 -5.350 18430/ DUPLICATE C2H3+O2=CHCHO+OH 2.84E14 -0.80 7232.0 PLOG/1.00E-02 9.9E11 -0.660 -1/ PLOG/1.00E-01 6.9E14 -1.160 4542/ PLOG/3.16E-01 2.8E13 -0.720 3479/ PLOG/1.00E00 5.0E11 -0.140 1995/ PLOG/3.16E00 2.4E10 0.230 1573/ PLOG/1.00E01 1.7E14 -0.820 4450/ PLOG/3.16E01 1.4E11 0.050 3774/ PLOG/1.00E02 3.2E11 -0.020 5338/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=CH2CO+OH 1.17E03 2.43 7074.0 PLOG/1.00E-02 8.7E02 2.41 6061/ PLOG/1.00E-01 8.9E02 2.41 6078/ PLOG/3.16E-01 9.4E02 2.40 6112/ PLOG/1.00E00 1.1E03 2.39 6180/ PLOG/3.16E00 1.1E03 2.38 6179/ PLOG/1.00E01 1.4E03 2.36 6074/ PLOG/3.16E01 2.5E06 1.42 8480/ PLOG/1.00E02 1.7E10 0.36 12010/ DUPLICATE C2H3+O2=CH2CO+OH 1.17E03 2.43 7074.0 PLOG/1.00E-02 1.8E-1 3.12 1331/ PLOG/1.00E-01 2.1E-1 3.11 1383/ PLOG/3.16E-01 2.7E-1 3.08 1496/ PLOG/1.00E00 5.3E-1 3.01 1777/ PLOG/3.16E00 1.4E00 2.90 2225/ PLOG/1.00E01 4.2E-1 2.93 2052/ PLOG/3.16E01 1.2E-4 4.21 2043/ PLOG/1.00E02 1.3E-3 3.97 3414/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=CH2CHO+O 1.60E12 0.15 4205.0 PLOG/1.00E-02 7.2E20 -2.670 6742/ PLOG/1.00E-01 7.0E20 -2.670 6713/ PLOG/3.16E-01 9.0E20 -2.700 6724/ PLOG/1.00E00 6.5E20 -2.650 6489/ PLOG/3.16E00 4.1E20 -2.530 6406/ PLOG/1.00E01 1.6E23 -3.220 8697/ PLOG/3.16E01 2.9E25 -3.770 11530/ PLOG/1.00E02 9.3E25 -3.800 13910/ DUPLICATE C2H3+O2=CH2CHO+O 1.60E12 0.15 4205.0 PLOG/1.00E-02 1.2E10 0.620 -278/ PLOG/1.00E-01 1.3E10 0.620 -248/ PLOG/3.16E-01 1.5E10 0.600 -163/ PLOG/1.00E00 1.8E10 0.580 38/ PLOG/3.16E00 8.9E09 0.670 248/ PLOG/1.00E01 6.7E09 0.720 778/ PLOG/3.16E01 1.4E09 0.920 1219/ PLOG/1.00E02 7.1E07 1.280 1401/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=C2H2+HO2 6.49E06 1.50 5218.0 PLOG/1.00E-02 1.1E07 1.28 3322/ PLOG/1.00E-01 7.8E06 1.33 3216/ PLOG/3.16E-01 1.2E07 1.27 3311/ PLOG/1.00E00 2.2E07 1.19 3367/ PLOG/3.16E00 1.1E08 1.00 3695/ PLOG/1.00E01 1.3E11 0.12 5872/ PLOG/3.16E01 1.2E09 0.82 5617/ PLOG/1.00E02 1.1E17 -1.45 12230/ DUPLICATE C2H3+O2=C2H2+HO2 6.49E06 1.50 5218.0 PLOG/1.00E-02 4.8E01 2.75 -796/ PLOG/1.00E-01 5.2E01 2.73 -768/ PLOG/3.16E-01 5.6E01 2.73 -659/ PLOG/1.00E00 4.6E01 2.76 -493/ PLOG/3.16E00 3.8E00 3.07 -601/ PLOG/1.00E01 5.5E00 3.07 86/ PLOG/3.16E01 4.5E08 -0.00 955/ PLOG/1.00E02 2.0E01 2.94 1847/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=OCHCHO+H 3.08E12 -0.26 3277.0 PLOG/1.00E-02 4.8E14 -1.03 912/ PLOG/1.00E-01 5.0E14 -1.04 923/ PLOG/3.16E-01 6.4E14 -1.07 983/ PLOG/1.00E00 3.7E15 -1.29 1441/ PLOG/3.16E00 2.4E18 -2.13 3234/ PLOG/1.00E01 1.3E15 -1.09 2393/ PLOG/3.16E01 3.6E33 -6.50 14910/ PLOG/1.00E02 3.3E31 -5.76 16250/ DUPLICATE C2H3+O2=OCHCHO+H 3.08E12 -0.26 3277.0 PLOG/1.00E-02 2.8E-4 4.04 -7019/ PLOG/1.00E-01 3.5E-4 4.01 -6978/ PLOG/3.16E-01 9.7E-4 3.89 -6768/ PLOG/1.00E00 5.0E-1 3.15 -5496/ PLOG/3.16E00 1.3E05 1.67 -2931/ PLOG/1.00E01 4.5E15 -3.08 -4836/ PLOG/3.16E01 3.8E10 0.22 941/ PLOG/1.00E02 2.8E08 0.83 858/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! ! 70% of HCO was replaced by H+CO C2H3+O2=CH2O+HCO 1.29E16 -1.13 3791.0 PLOG/1.00E-02 2.8E36 -7.60 12610/ PLOG/3.16E-01 2.2E36 -7.57 12490/ PLOG/1.00E00 3.0E35 -7.32 11820/ PLOG/3.16E00 1.6E36 -7.47 12460/ PLOG/1.00E01 5.8E35 -7.20 13430/ PLOG/3.16E01 3.5E20 -2.57 5578/ PLOG/1.00E02 3.0E33 -6.28 16000/ DUPLICATE C2H3+O2=CH2O+HCO 1.29E16 -1.13 3791.0 PLOG/1.00E-01 5.1E15 -1.28 513/ PLOG/3.16E-01 5.3E15 -1.29 521/ PLOG/1.00E00 6.8E15 -1.31 646/ PLOG/3.16E00 1.1E16 -1.36 1066/ PLOG/1.00E01 2.8E15 -1.18 1429/ PLOG/3.16E01 1.1E69 -19.23 14760/ PLOG/1.00E02 4.7E10 0.19 831/ DUPLICATE C2H3+O2=CH2O+H+CO 1.29E16 -1.13 3791.0 PLOG/1.00E-02 6.5E36 -7.60 12640/ PLOG/1.00E-01 6.3E36 -7.60 12610/ PLOG/3.16E-01 5.1E36 -7.57 12490/ PLOG/1.00E00 7.1E35 -7.32 11820/ PLOG/3.16E00 3.7E36 -7.47 12460/ PLOG/1.00E01 1.3E36 -7.20 13430/ PLOG/3.16E01 8.3E20 -2.57 5578/ PLOG/1.00E02 7.1E33 -6.28 16000/ DUPLICATE C2H3+O2=CH2O+H+CO 1.29E16 -1.13 3791.0 PLOG/1.00E-02 1.2E16 -1.28 515/ PLOG/1.00E-01 1.2E16 -1.28 513/ PLOG/3.16E-01 1.3E16 -1.29 521/ PLOG/1.00E00 1.6E16 -1.31 646/ PLOG/3.16E00 2.4E16 -1.36 1066/ PLOG/1.00E01 6.6E15 -1.18 1429/ PLOG/3.16E01 2.7E69 -19.23 14760/ PLOG/1.00E02 1.1E11 0.19 831/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=CH3O+CO 3.09E13 -0.89 3682.0 PLOG/1.00E-02 8.2E18 -2.66 3201/ PLOG/1.00E-01 4.1E14 -1.32 886/ PLOG/3.16E-01 4.3E14 -1.33 901/ PLOG/1.00E00 1.0E11 -0.33 -748/ PLOG/3.16E00 1.9E12 -3.00 -8995/ PLOG/1.00E01 1.9E24 -5.63 2/ PLOG/3.16E01 1.1E18 -2.22 5178/ PLOG/1.00E02 5.8E32 -6.45 16810/ DUPLICATE C2H3+O2=CH3O+CO 3.09E13 -0.89 3682.0 PLOG/1.00E-02 1.3E09 0.18 -1717/ PLOG/1.00E-01 6.0E11 -2.93 -9564/ PLOG/3.16E-01 2.9E11 -2.93 -10120/ PLOG/1.00E00 5.8E21 -3.54 4772/ PLOG/3.16E00 5.0E15 -1.62 1849/ PLOG/1.00E01 9.3E16 -1.96 3324/ PLOG/3.16E01 1.0E72 -20.69 15860/ PLOG/1.00E02 1.1E09 0.31 1024/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! C2H3+O2=CO2+CH3 6.16E13 -1.05 3743.0 PLOG/1.00E-02 2.4E35 -7.76 12630/ PLOG/1.00E-01 1.7E35 -7.72 12520/ PLOG/3.16E-01 4.5E34 -7.55 12140/ PLOG/1.00E00 7.3E31 -6.70 10440/ PLOG/3.16E00 3.6E35 -7.75 12830/ PLOG/1.00E01 2.1E35 -7.53 14050/ PLOG/3.16E01 3.8E18 -2.44 5408/ PLOG/1.00E02 1.2E32 -6.32 16190/ DUPLICATE C2H3+O2=CO2+CH3 6.16E13 -1.05 3743.0 PLOG/1.00E-02 6.3E13 -1.16 406/ PLOG/1.00E-01 6.2E13 -1.16 401/ PLOG/3.16E-01 6.1E13 -1.16 397/ PLOG/1.00E00 5.3E13 -1.14 447/ PLOG/3.16E00 1.5E14 -1.26 988/ PLOG/1.00E01 5.0E13 -1.11 1409/ PLOG/3.16E01 1.4E70 -20.11 15430/ PLOG/1.00E02 9.2E08 0.25 855/ DUPLICATE ! C.F. Goldsmith, L.B. Harding, Y. Georgievskii, J.A. Miller, S.J. Klippenstein, J Phys Chem A 2015, 119, 7766-7779 (400-2200). ! ------ ------ ------ ! ! C2H3+CH2O=C2H4+HCO 1.4E10 0.209 3934 ! PLOG/ 0.001 1.1E07 1.090 1807/ ! PLOG/ 0.01 2.5E07 0.993 1995/ ! PLOG/ 0.1 2.5E08 0.704 2596/ ! PLOG/ 1 1.4E10 0.209 3934/ ! PLOG/ 10 3.5E13 -0.726 6944/ ! PLOG/ 100 3.3E14 -0.866 10966/ ! PLOG/ 1000 1.7E01 3.170 9400/ ! C.F. Goldsmith et al., J. Phys. Chem. A 116 (2012) 3325–3346. ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) C2H3+CH2O=C2H4+HCO 1.00E11 0.0000 0 PLOG / 1.000E-03 2.598E17 -1.918 9933.6 / PLOG/ 0.01 3.946E10 0.005 3124.3 / PLOG/ 0.10 2.385E18 -2.184 10650.5 / PLOG/ 1.00 1.382E20 -2.680 11994.3 / PLOG/ 10.00 1.993E23 -3.541 15011.8 / PLOG/ 100.00 1.913E24 -3.681 19033.4 / PLOG/ 1000.00 9.521E10 0.355 17467.0 / DUPLICATE C2H3+CH2O=C2H4+HCO 1.00E11 0.0000 0 PLOG / 1.000E-03 3.628E10 -0.090 2614.5 / PLOG/ 0.01 4.469E-07 -16.480 180579.1 / PLOG/ 0.10 6.357E11 -0.441 3383.1 / PLOG/ 1.00 3.657E13 -0.935 4722.0 / PLOG/ 10.00 8.285E16 -1.859 7730.4 / PLOG/ 100.00 7.951E17 -1.999 11751.8 / PLOG/ 1000.00 3.959E04 2.037 10185.8 / DUPLICATE C2H3+CH2O=C2H4+H+CO 5.986E20 -2.473 19927.3 PLOG/ 1.000E-03 2.333E16 -1.269 20616.8 / PLOG/ 1.000E-02 5.192E16 -1.366 20804.5 / PLOG/ 1.000E-01 1.479E18 -1.769 22523.5 / PLOG/ 1.000E00 8.500E19 -2.264 23861.5 / PLOG/ 1.000E01 4.364E23 -3.278 27795.2 / PLOG/ 1.000E02 4.187E24 -3.418 31816.6 / PLOG/ 1.000E03 2.087E11 0.618 30250.7 / ! ------ ------ ------ ! C2H3+HCO=C2H4+CO 9.0E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! C2H3+CH3=C2H2+CH4 9.0E12 0.000 -765 ! ! Stoliarov SI Knyazev VD Slagle IR JPCA 104:9687-9697 2000 ! ------ ------ ------ ! C2H3+CH=CH2+C2H2 5.0E13 0.000 0 ! ! JAM est ! ------ ------ ------ ! C2H3+C2H3=C2H4+C2H2 1.5E13 0.000 0 ! ! Fahr A Laufer A Klein R Braun W JPC 95:3218-3224 1991 ! ------ ------ ------ ! C2H3+C2H=C2H2+C2H2 3.0E13 0.000 0 ! ! JAM est ! ------ ------ ------ ! C2H3+CH3OH=C2H4+CH3O 1.03E6 1.51 26630 ! Chen et al., Int. J. Chem. Kinet. 47 (2015) 764--772 ! ------ ------ ------ ! C2H3+CH3OH=C2H4+CH2OH 1.75E-2 4.02 23370 ! Chen et al., Int. J. Chem. Kinet. 47 (2015) 764--772 ! ------ ------ ------ ! ! <<===== C2H2 =====>> C2H2+M=C2H+H+M 9.1E30 -3.700 127138 ! H2/2/ CO/2/ CO2/3/ H2O/5/ ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! !C2H2+H=CH3+C ! see the reverse !C2H2+H=CH2+CH ! see the reverse !C2H2+H+H=CH2+CH2 ! see the reverse !C2H2+H2=CH2+CH2 ! see the reverse !C2H2+H=CH2+CH ! see the reverse ! ------ ------ ------ ! C2H2(+M)=H2CC(+M) 1.8E04 3.510 43300 LOW /2.5E15 -0.640 49700/ TROE / 0.5 1.E-30 1.E30 / ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H+H2=C2H2+H 4.1E05 2.390 864 ! ! Harding LB Schatz GC Chiles RA JCP 76:5172-5173 1982 ! ------ ------ ------ ! C2H2+O=HCCO+H 1.4E07 2.000 1900 ! GLA/MIL98 JAM lr ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! ------ ------ ------ ! C2H2+O=CH2+CO 6.1E06 2.000 1900 ! GLA/MIL98 JAM lr ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! ------ ------ ------ ! C2H2+OH=CH3+CO 1.3E09 0.730 2579 ! PLOG / .01 4.8E05 1.680 -330./ PLOG / .025 4.4E06 1.400 227./ PLOG / 0.1 7.7E07 1.050 1115./ PLOG / 1.0 1.3E09 0.730 2579./ PLOG / 10.0 4.3E08 0.920 3736./ PLOG / 100. 8.3E05 1.770 4697./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 109:6045-6055 2005 ! ------ ------ ------ ! C2H2+OH=HCCOH+H 2.4E06 2.000 12713 ! PLOG /.01 2.8E05 2.280 12419./ PLOG /.025 7.5E05 2.160 12547./ PLOG /.1 1.8E06 2.040 12669./ PLOG / 1.0 2.4E06 2.000 12713./ PLOG / 10. 3.2E06 1.970 12810./ PLOG / 100. 7.4E06 1.890 13603./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 109:6045-6055 2005 ! ------ ------ ------ ! C2H2+OH=CHCHOH 3.5E31 -6.200 6635 ! PLOG / .01 2.9E64 -18.570 10009. / PLOG / .025 4.7E59 -16.870 9087. / PLOG / 0.1 1.2E28 -5.560 3724. / PLOG / 1.0 1.9E44 -11.380 6299. / PLOG / 10.0 1.5E24 -4.060 3261. / PLOG / 100. 6.2E20 -2.800 2831. / DUPLICATE C2H2+OH=CHCHOH 3.5E31 -6.200 6635 ! PLOG / .01 2.6E33 -7.360 6392. / PLOG / .025 4.4E32 -7.020 5933. / PLOG / 0.1 6.4E42 -9.960 11737. / PLOG / 1.0 3.5E31 -6.200 6635. / ! dominating PLOG / 10.0 4.5E31 -5.920 8761. / PLOG / 100. 1.6E29 -4.910 9734. / DUPLICATE ! Senosiain JP Klippenstein SJ Miller JA JPCA 109:6045-6055 2005 ! ------ ------ ------ ! C2H2+OH=CH2CO+H 7.5E06 1.550 2106 ! PLOG /.01 1.7E03 2.560 -844. / PLOG /.025 1.5E04 2.280 -292. / PLOG / 0.1 3.0E05 1.920 598. / PLOG / 1.0 7.5E06 1.550 2106. / PLOG / 10.0 5.1E06 1.650 3400. / PLOG / 100. 1.5E04 2.450 4477. / ! Senosiain JP Klippenstein SJ Miller JA JPCA 109:6045-6055 2005 ! ------ ------ ------ ! C2H2+OH=C2H+H2O 2.6E06 2.140 17060. ! !Senosiain JP Klippenstein SJ Miller JA JPCA 109:6045-6055 2005 ! ------ ------ ------ ! C2H2+HO2=CH2CHOO 7.11E20 -3.15 15650.0 PLOG/1.000E-02 4.99E06 -1.02 9152.0/ PLOG/1.000E-01 6.02E17 -3.82 10790.0/ PLOG/3.160E-01 2.47E48 -12.82 25220.0/ PLOG/1.000E00 4.06E50 -13.07 27220.0/ PLOG/3.160E00 9.08E46 -11.57 26880.0/ PLOG/1.000E01 4.60E43 -10.24 26930.0/ PLOG/3.160E01 5.61E38 -8.49 26210.0/ PLOG/1.000E02 2.53E35 -7.26 26390.0/ DUPLICATE C2H2+HO2=CH2CHOO 7.11E20 -3.15 15650.0 PLOG/1.000E-02 1.88E26 -8.34 9249.0/ PLOG/1.000E-01 5.26E129 -41.74 35930.0/ PLOG/3.160E-01 1.96E18 -3.67 10480.0/ PLOG/1.000E00 4.93E21 -4.37 12220.0/ PLOG/3.160E00 1.92E22 -4.28 13080.0/ PLOG/1.000E01 2.11E21 -3.78 13380.0/ PLOG/3.160E01 1.39E20 -3.30 13410.0/ PLOG/1.000E02 1.42E19 -2.91 13420.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H2+HO2=CHCHO+OH 3.24E09 1.05 16950.0 PLOG/1.000E-02 5.49E09 0.91 18500.0/ PLOG/1.000E-01 5.93E09 0.90 18550.0/ PLOG/3.160E-01 6.80E09 0.88 18640.0/ PLOG/1.000E00 1.56E10 0.77 19040.0/ PLOG/3.160E00 3.48E09 0.99 18810.0/ PLOG/1.000E01 5.39E10 0.61 20740.0/ PLOG/3.160E01 3.70E08 1.23 15960.0/ PLOG/1.000E02 1.45E11 0.48 17730.0/ DUPLICATE C2H2+HO2=CHCHO+OH 3.24E09 1.05 16950.0 PLOG/1.000E-02 2.41E07 1.54 14690.0/ PLOG/1.000E-01 2.48E07 1.54 14700.0/ PLOG/3.160E-01 2.63E07 1.54 14730.0/ PLOG/1.000E00 2.50E07 1.56 14790.0/ PLOG/3.160E00 1.47E08 1.32 15090.0/ PLOG/1.000E01 1.61E08 1.36 15420.0/ PLOG/3.160E01 1.67E07 1.59 15910.0/ PLOG/1.000E02 7.21E06 1.73 16020.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H2+HO2=CH2CO+OH 5.16E-04 3.99 18890.0 PLOG/1.000E-02 6.25E-07 4.75 15530.0/ PLOG/1.000E-01 6.70E-07 4.74 15550.0/ PLOG/3.160E-01 4.18E-07 4.81 15410.0/ PLOG/1.000E00 5.28E-07 4.78 15460.0/ PLOG/3.160E00 1.04E-06 4.69 15640.0/ PLOG/1.000E01 4.68E-05 4.22 16780.0/ PLOG/3.160E01 8.99E-01 2.97 19730.0/ PLOG/1.000E02 3.58E03 1.97 23010.0/ DUPLICATE C2H2+HO2=CH2CO+OH 5.16E-04 3.99 18890.0 PLOG/1.000E-02 1.31E-14 6.58 10270.0/ PLOG/1.000E-01 1.29E-14 6.59 10330.0/ PLOG/3.160E-01 3.99E-14 6.36 10270.0/ PLOG/1.000E00 3.28E-15 6.70 10090.0/ PLOG/3.160E00 8.71E-21 8.30 8107.0/ PLOG/1.000E01 8.36E-22 8.76 8804.0/ PLOG/3.160E01 6.87E-14 6.67 13130.0/ PLOG/1.000E02 6.63E-12 6.15 14730.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H2+HO2=CH2CHO+O 1.41E05 1.86 15460.0 PLOG/1.000E-02 5.50E06 1.19 12880.0/ PLOG/1.000E-01 1.16E08 0.77 13600.0/ PLOG/3.160E-01 1.20E07 1.09 13050.0/ PLOG/1.000E00 3.02E07 0.98 13310.0/ PLOG/3.160E00 1.98E74 -16.33 109200.0/ PLOG/1.000E01 7.50E14 -1.17 18350.0/ PLOG/3.160E01 8.63E18 -2.27 22230.0/ PLOG/1.000E02 5.78E18 -2.09 24350.0/ DUPLICATE C2H2+HO2=CH2CHO+O 1.41E05 1.86 15460.0 PLOG/1.000E-02 2.94E-04 4.16 7736.0/ PLOG/1.000E-01 6.14E-03 3.81 8394.0/ PLOG/3.160E-01 5.44E-04 4.09 8044.0/ PLOG/1.000E00 2.48E-04 4.19 8203.0/ PLOG/3.160E00 6.57E04 1.85 12360.0/ PLOG/1.000E01 2.92E-01 3.38 10590.0/ PLOG/3.160E01 1.95E00 3.17 11740.0/ PLOG/1.000E02 1.10E-01 3.52 11980.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H2+HO2=OCHCHO+H 3.94E04 1.68 13980.0 PLOG/1.000E-02 8.51E07 0.48 11720.0/ PLOG/1.000E-01 7.43E07 0.50 11690.0/ PLOG/3.160E-01 7.91E07 0.49 11700.0/ PLOG/1.000E00 2.18E09 0.06 12470.0/ PLOG/3.160E00 7.00E49 -10.18 77110.0/ PLOG/1.000E01 4.06E16 -2.03 17630.0/ PLOG/3.160E01 9.38E16 -2.03 19590.0/ PLOG/1.000E02 5.91E21 -3.32 25030.0/ DUPLICATE C2H2+HO2=OCHCHO+H 3.94E04 1.68 13980.0 PLOG/1.000E-02 2.43E-06 4.43 5578.0/ PLOG/1.000E-01 2.00E-06 4.45 5564.0/ PLOG/3.160E-01 1.81E-06 4.46 5654.0/ PLOG/1.000E00 2.24E-05 4.17 6416.0/ PLOG/3.160E00 7.65E05 1.18 11340.0/ PLOG/1.000E01 2.01E-02 3.38 8696.0/ PLOG/3.160E01 6.06E-03 3.53 9217.0/ PLOG/1.000E02 6.76E-02 3.27 10760.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! ! Replace HCO with 70% H + CO ! C2H2+HO2=CH2O+HCO 8.66E07 0.87 14170.0 ! PLOG/1.000E-02 1.30E14 -1.17 13750.0/ ! PLOG/1.000E-02 2.81E01 2.56 7382.0/ ! PLOG/1.000E-01 1.42E01 2.64 7253.0/ ! PLOG/1.000E-01 5.19E13 -1.05 13520.0/ ! PLOG/3.160E-01 8.64E-06 4.34 4525.0/ ! PLOG/3.160E-01 2.30E10 -0.00 11720.0/ ! PLOG/1.000E00 1.11E103 -24.18 138600.0/ ! PLOG/1.000E00 2.69E08 0.60 10850.0/ ! PLOG/3.160E00 1.74E16 -1.75 15180.0/ ! PLOG/3.160E00 1.18E01 2.69 8025.0/ ! PLOG/1.000E01 2.44E36 -7.77 26970.0/ ! PLOG/1.000E01 3.28E07 0.91 11710.0/ ! PLOG/3.160E01 5.92E28 -5.30 25130.0/ ! PLOG/3.160E01 5.98E04 1.70 11250.0/ ! PLOG/1.000E02 8.24E16 -1.70 20030.0/ ! PLOG/1.000E02 1.44E-05 4.31 6829.0/ C2H2+HO2=CH2O+HCO 8.66E07 0.87 14170.0 PLOG/1.000E-02 3.90E13 -1.17 13750.0/ PLOG/1.000E-01 4.26E00 2.64 7253.0/ PLOG/3.160E-01 2.59E-06 4.34 4525.0/ PLOG/1.000E00 3.33E102 -24.18 138600.0/ PLOG/3.160E00 5.22E15 -1.75 15180.0/ PLOG/1.000E01 7.32E35 -7.77 26970.0/ PLOG/3.160E01 1.78E28 -5.30 25130.0/ PLOG/1.000E02 2.47E16 -1.70 20030.0/ DUPLICATE C2H2+HO2=CH2O+HCO 8.66E07 0.87 14170.0 PLOG/1.000E-02 8.43E00 2.56 7382.0/ PLOG/1.000E-01 1.56E13 -1.05 13520.0/ PLOG/3.160E-01 6.90E09 -0.00 11720.0/ PLOG/1.000E00 8.07E07 0.60 10850.0/ PLOG/3.160E00 3.54E00 2.69 8025.0/ PLOG/1.000E01 9.84E06 0.91 11710.0/ PLOG/3.160E01 1.79E04 1.70 11250.0/ PLOG/1.000E02 4.32E-06 4.31 6829.0/ DUPLICATE C2H2+HO2=CH2O+H+CO 8.66E07 0.87 14170.0 PLOG/1.000E-02 9.10E13 -1.17 13750.0/ PLOG/1.000E-01 9.94E00 2.64 7253.0/ PLOG/3.160E-01 6.05E-06 4.34 4525.0/ PLOG/1.000E00 7.77E102 -24.18 138600.0/ PLOG/3.160E00 1.22E16 -1.75 15180.0/ PLOG/1.000E01 1.71E36 -7.77 26970.0/ PLOG/3.160E01 4.14E28 -5.30 25130.0/ PLOG/1.000E02 5.77E16 -1.70 20030.0/ DUPLICATE C2H2+HO2=CH2O+H+CO 8.66E07 0.87 14170.0 PLOG/1.000E-02 1.97E01 2.56 7382.0/ PLOG/1.000E-01 3.63E13 -1.05 13520.0/ PLOG/3.160E-01 1.61E10 -0.00 11720.0/ PLOG/1.000E00 1.88E08 0.60 10850.0/ PLOG/3.160E00 8.26E00 2.69 8025.0/ PLOG/1.000E01 2.30E07 0.91 11710.0/ PLOG/3.160E01 4.19E04 1.70 11250.0/ PLOG/1.000E02 1.01E-05 4.31 6829.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H2+HO2=CO+CH3O 3.06E05 1.07 14220.0 PLOG/1.000E-02 3.54E11 0.00 49510.0/ PLOG/1.000E-01 2.78E08 0.01 11920.0/ PLOG/3.160E-01 8.06E07 0.18 11650.0/ PLOG/1.000E00 8.94E69 -15.85 102500.0/ PLOG/3.160E00 5.66E12 -1.25 14570.0/ PLOG/1.000E01 3.30E23 -4.45 21210.0/ PLOG/3.160E01 2.43E22 -3.96 22650.0/ PLOG/1.000E02 1.17E18 -2.57 22360.0/ DUPLICATE C2H2+HO2=CO+CH3O 3.06E05 1.07 14220.0 PLOG/1.000E-02 2.89E04 1.23 9903.0/ PLOG/1.000E-01 9.67E-07 4.15 5173.0/ PLOG/3.160E-01 1.84E-08 4.62 4517.0/ PLOG/1.000E00 5.38E05 0.86 10700.0/ PLOG/3.160E00 5.37E-04 3.42 7218.0/ PLOG/1.000E01 2.86E02 1.84 10460.0/ PLOG/3.160E01 8.11E00 2.30 10560.0/ PLOG/1.000E02 6.86E-04 3.42 9329.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! C2H2+HO2=CO2+CH3 4.13E05 0.96 14140.0 PLOG/1.000E-02 1.15E-07 4.31 4614.0/ PLOG/1.000E-01 1.10E-07 4.32 4622.0/ PLOG/3.160E-01 1.75E142 -35.04 188700.0/ PLOG/1.000E00 3.96E84 -19.80 119800.0/ PLOG/3.160E00 5.02E13 -1.60 14980.0/ PLOG/1.000E01 8.56E28 -6.15 24030.0/ PLOG/3.160E01 1.28E27 -5.42 25380.0/ PLOG/1.000E02 1.71E15 -1.80 20370.0/ DUPLICATE C2H2+HO2=CO2+CH3 4.13E05 0.96 14140.0 PLOG/1.000E-02 2.01E08 0.00 11790.0/ PLOG/1.000E-01 2.01E08 0.00 11780.0/ PLOG/3.160E-01 1.55E05 0.95 10200.0/ PLOG/1.000E00 1.38E06 0.68 10810.0/ PLOG/3.160E00 9.29E-03 3.00 7659.0/ PLOG/1.000E01 1.86E04 1.26 11230.0/ PLOG/3.160E01 2.89E02 1.79 11240.0/ PLOG/1.000E02 3.90E-07 4.21 7314.0/ DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! ! C2H2+O2=HCO+HCO 6.1E12 0.000 53250 ! ! DUPLICATE ! C2H2+O2=HCO+HCO 1.7E07 1.670 70960 ! triplet surface ! DUPLICATE ! J. Gimenez-Lopez, C. Rasmussen, H. Hashemi, M. Alzueta, Y. Gao, P. Marshall, C. Goldsmith, P. Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): C2H2+O2=HCO+HCO 1.638E19 -2.111 54942.1 DUPLICATE C2H2+O2=HCO+HCO 1.548E30 -4.992 65906.5 DUPLICATE C2H2+O2=HCO+H+CO 6.661E33 -5.633 82336.1 DUPLICATE C2H2+O2=HCO+H+CO 1.069E26 -3.525 73959.1 DUPLICATE C2H2+O2=H+CO+H+CO 1.218E32 -4.869 93010.6 ! ------ ------ ------ ! C2H2+CH2(S)=C2H2+CH2 4.0E13 0.000 0 ! Hack W Koch M Wagener R Wagner HGg BBPC 93:165 1989 ! ------ ------ ------ ! ! <<===== H2CC =====>> ! H2CC=C2H2 see the reverse: C2H2(+M)=H2CC(+M) ! ------ ------ ------ ! H2CC+H=C2H2+H 1.0E14 0.000 0 ! ! Laskin A Wang H Law CK IJCK 32:589 2000 ! ------ ------ ------ ! H2CC+OH=CH2CO+H 2.0E13 0.000 0 ! ! Laskin A Wang H Law CK IJCK 32:589 2000 ! ------ ------ ------ ! H2CC+O2=CH2+CO2 1.0E13 0.000 0 ! ! Laskin A Wang H Law CK IJCK 32:589 2000 ! JAM est prod ! ------ ------ ------ ! ! <<===== C2H =====>> C2+H2=C2H+H 4.0E05 2.40 1000 ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! ------ ------ ------ ! ! C2H+H=CH2+C see the reverse! ! ------ ------ ------ ! C2H+O=CH+CO 5.0E13 0.000 0 ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! C2H+OH=HCCO+H 2.0E13 0.000 0 ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! C2H+OH=C2+H2O 4.0E07 2.000 8000 ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! !C2H+H2=C2H2+H see C2H2 subset ! ------ ------ ------ ! C2H+O2=CO+CO+H 4.7E13 -0.16 0 ! Thiesemann H Taatjes CA CPL 270:580-586 1997 ! ------ ------ ------ ! C2H+CH4=CH3+C2H2 7.2E12 0.000 976 ! GLA/MIL98 OPA/LEO96 ! Opansky BJ Leone SR JPC 100:4888-4892 1996 ! ------ ------ ------ ! ! <<===== C2 =====>> C2+M=C+C+M 1.5E16 0.000 142300 ! ! Kruse T Roth P JPCA 101:2138-2146 1997 ! ------ ------ ------ ! C2+O=C+CO 1.0E14 0.000 0 ! ! est ! ------ ------ ------ ! C2+OH=C2O+H 5.0E13 0.000 0 ! ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! C2+O2=CO+CO 9.0E12 0.000 980 ! ! Baughum SL Oldenborg RC ACS SS (ed TM Sloane) 249:257-266 1984 ! JAM est prod ! ***************************************************************************** ! EtOH (CH3CH2OH) subset * ! ***************************************************************************** CH3CH2OH=CH2OH+CH3 5.6E64 -14.470 107039 PLOG/0.001 1.3E51 -10.590 100869/ PLOG/0.01 5.2E59 -13.980 99850/ PLOG/0.1 1.6E66 -15.300 105331/ PLOG/1.0 5.6E64 -14.470 107039/ PLOG/10.0 1.6E58 -12.290 105708/ PLOG/100.0 1.8E47 -8.960 101002/ !R. Sivaramakrishnan, M.-C. Su, J. Michael, S. Klippenstein, L. Harding, B. Ruscic, M.-C.Su, Journal of Physical Chemistry A 114 (2010) 9425-9439. ! ------ ------ ------ ! CH3CH2OH=C2H5+OH 1.5E65 -14.89 112282 PLOG/0.001 8.1E46 -11.33 110991/ PLOG/0.01 1.8E56 -13.49 107178/ PLOG/0.1 4.7E63 -14.99 109561/ PLOG/1.0 1.5E65 -14.89 112282/ PLOG/10.0 2.8E61 -13.40 113016/ PLOG/100.0 6.2E51 -10.34 109879/ !R. Sivaramakrishnan, M.-C. Su, J. Michael, S. Klippenstein, L. Harding, B. Ruscic, M.-C.Su, Journal of Physical Chemistry A 114 (2010) 9425-9439. ! ------ ------ ------ ! CH3CH2OH=C2H4+H2O 5.2E43 -8.900 81461 PLOG/0.001 3.4E59 -14.220 83625/ PLOG/0.01 2.6E57 -13.290 85214/ PLOG/0.1 1.7E52 -11.520 84698/ PLOG/1.0 5.2E43 -8.900 81461/ PLOG/10.0 4.6E32 -5.600 76019/ PLOG/100.0 3.8E20 -2.060 69426/ !R. Sivaramakrishnan, M.-C. Su, J. Michael, S. Klippenstein, L. Harding, B. Ruscic, M.-C.Su, Journal of Physical Chemistry A 114 (2010) 9425-9439. ! ------ ------ ------ ! CH3CHOH+H=CH3CH2OH 1.2E53 -12.330 14505 PLOG/ 1.00E-02 9.9E42 -10.770 8942/ PLOG/ 1.00E-01 1.9E55 -13.560 14306/ PLOG/ 1.00E00 1.2E53 -12.330 14505/ PLOG/ 1.00E01 1.7E50 -11.040 15896/ PLOG/ 1.00E02 1.6E40 -7.820 12916/ ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455; personal communication 650-2000 K fit ! ------ ------ ------ ! CH3CH2O+H(+M)=CH3CH2OH(+M) 3.1E11 0.894 13 ! LOW / 3.8E51 -15.550 11101 / ! Xu et al., J. Phys. Chem. A 115 (2011) 3509–3522. ! ------ ------ ------ ! CH3CH2OH+H=CH3CHOH+H2 8.8E03 2.680 2913 ! !R. Sivaramakrishnan, M.-C. Su, J. Michael, S. Klippenstein, L. Harding, B. Ruscic, M.-C.Su, J. Phys. Chem. A 114 (2010) 9425-9439. ! ------ ------ ------ ! CH3CH2OH+H=CH2CH2OH+H2 5.3E03 2.810 7491 ! !R. Sivaramakrishnan, M.-C. Su, J. Michael, S. Klippenstein, L. Harding, B. Ruscic, M.-C.Su, J. Phys. Chem. A 114 (2010) 9425-9439. ! ------ ------ ------ ! CH3CH2OH+H=CH3CH2O+H2 9.5E02 3.140 8696 ! !R. Sivaramakrishnan, M.-C. Su, J. Michael, S. Klippenstein, L. Harding, B. Ruscic, M.-C.Su, J. Phys. Chem. A 114 (2010) 9425-9439. ! ------ ------ ------ ! CH3CH2OH+O=CH2CH2OH+OH 9.7E02 3.230 4660 ! Wu CW Lee Yuan P Xu S Lin MC J Phys Chem A 111 (2007) 6693-6703 ! ------ ------ ------ ! CH3CH2OH+O=CH3CHOH+OH 1.5E05 2.470 876 ! Wu CW Lee Yuan P Xu S Lin MC J Phys Chem A 111 (2007) 6693-6703 ! ------ ------ ------ ! CH3CH2OH+O=CH3CH2O+OH 1.5E-3 4.700 1730 ! Wu CW Lee Yuan P Xu S Lin MC J Phys Chem A 111 (2007) 6693-6703 ! ------ ------ ------ ! CH3CH2OH+OH=CH3CHOH+H2O 6.891E16 -0.733 13799.2 DUPLICATE CH3CH2OH+OH=CH3CHOH+H2O 4.596E05 2.147 -1778.7 DUPLICATE ! Our fitting to J. Zheng and D. G. Truhlar, Faraday Discuss, 157 (2012) 59–88. ! ------ ------ ------ ! CH3CH2OH+OH=CH2CH2OH+H2O 2.368E10 0.881 5350.0 DUPLICATE CH3CH2OH+OH=CH2CH2OH+H2O 9.619E05 1.927 -830.7 DUPLICATE ! Our fitting to J. Zheng and D. G. Truhlar, Faraday Discuss, 157 (2012) 59–88. ! ------ ------ ------ ! CH3CH2OH+OH=CH3CH2O+H2O 7.911E06 1.609 -461.2 DUPLICATE CH3CH2OH+OH=CH3CH2O+H2O 1.564E03 2.870 52.5 DUPLICATE ! Our fitting to J. Zheng and D. G. Truhlar, Faraday Discuss, 157 (2012) 59–88. ! ------ ------ ------ ! CH3CH2OH+HO2=CH3CHOH+H2O2 8.2E03 2.550 10750 ! ! Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH3CH2OH+HO2=CH2CH2OH+H2O2 1.2E04 2.550 15750 ! ! Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH3CH2OH+HO2=CH3CH2O+H2O2 2.5E12 0.000 24000 ! ! Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH3CH2OH+CH3=CH3CHOH+CH4 2.0E01 3.370 7630 ! ! Xu et al., J. Chem. Phys. 120 (2004). ! ------ ------ ------ ! CH3CH2OH+CH3=CH2CH2OH+CH4 2.0E00 3.570 7717 ! ! Xu et al., J. Chem. Phys. 120 (2004). ! ------ ------ ------ ! CH3CH2OH+CH3=CH3CH2O+CH4 3.3E02 3.300 12283 ! ! Xu et al., J. Chem. Phys. 120 (2004). ! ------ ------ ------ ! CH3CH2OH+C2H3=CH2CH2OH+C2H4 2.512E-03 4.500 65454.5 ! Chen, Song, Song, Lv and Li; Molecular Physics (2016), 114:2,315-324, ! ------ ------ ------ ! CH3CH2OH+C2H3=CH3CH2O+C2H4 4.031E-03 4.300 32171.2 ! Chen, Song, Song, Lv and Li; Molecular Physics (2016), 114:2,315-324, ! ------ ------ ------ ! CH3CH2OH+C2H3=CH3CHOH+C2H4 1.556E-01 3.910 43431.1 ! Chen, Song, Song, Lv and Li; Molecular Physics (2016), 114:2,315-324, ! ------ ------ ------ ! ! <<===== CH3CHOH =====>> CH3CHOH(+M)=CH3CHO+H(+M) 6.2E09 1.310 33778 ! LOW / 1.8E16 0.000 20782 / TROE /0.187 65.2 2568 41226 / ! E.E. Dames, Int. J. Chem. Kinet. 46 (2014) 176–188. ! ------ ------ ------ ! CH3CHOH(+M)=CH2CHOH+H (+M) 6.4E09 1.330 35974 ! LOW / 8.2E14 0.000 21517 / TROE / 0.473 10 2218 2615 / ! E.E. Dames, Int. J. Chem. Kinet. 46 (2014) 176–188. ! ------ ------ ------ ! CH3CHOH(+M)=CH3+CH2O(+M) 2.2E09 1.180 33987 ! LOW / 5.9E15 0.000 21333 / TROE / 0.124 1 1729 50000 / ! E.E. Dames, Int. J. Chem. Kinet. 46 (2014) 176–188. ! ------ ------ ------ ! CH3CHOH+H=CH2CHOH+H2 3.1E12 0.2728 -334 ! ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH3CHOH+H=C2H4+H2O 1.8E17 -1.216 386 PLOG/ 0.001 1.2E17 -1.166 284 / PLOG/ 0.010 1.2E17 -1.162 266 / PLOG/ 0.100 1.8E17 -1.216 386 / PLOG/ 1.000 2.6E20 -2.079 3148 / PLOG/ 10.00 9.3E23 -2.996 7954 / PLOG/ 100.0 1.6E20 -1.812 9448 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH3CHOH+H=CH3+CH2OH 2.3E20 -1.795 5893 ! PLOG/ 0.001 1.4E17 -0.912 3081 / PLOG/ 0.010 1.5E17 -0.923 3116 / PLOG/ 0.100 4.5E17 -1.052 3509 / PLOG/ 1.000 2.3E20 -1.795 5893 / PLOG/ 10.00 5.0E24 -2.949 10754 / PLOG/ 100.0 4.0E23 -2.527 13637 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH3CHOH+H=C2H5+OH 1.6E16 -0.697 6677 ! PLOG/ 0.001 4.0E13 0.021 4442 / PLOG/ 0.010 4.4E13 0.010 4476 / PLOG/ 0.100 1.1E14 -0.095 4790 / PLOG/ 1.000 1.6E16 -0.697 6677 / PLOG/ 10.00 6.8E20 -1.943 11331 / PLOG/ 100.0 6.3E21 -2.106 15269 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH3CHOH+O=CH3CHO+OH 1.0E14 0.000 0 ! ! Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH3CHOH+OH=CH3CHO+H2O 5.0E12 0.000 0 ! ! Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH3CHOH+HO2=CH3CHO+OH+OH 4.0E13 0.000 0 ! ! Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH3CHOH+O2=CH3CHO+HO2 5.3E17 -1.638 839 PLOG/ 0.001 5.3E17 -1.637 838/ PLOG/ 0.01 5.3E17 -1.637 838/ PLOG/ 0.1 5.3E17 -1.637 838/ PLOG/ 1 5.3E17 -1.638 839/ PLOG/ 10 1.5E18 -1.771 1120/ PLOG/ 100 3.8E20 -2.429 3090/ ! da Silva et al., J. Phys. Chem. A 113 (2009) 8923–8933 ! ------ ------ ------ ! CH3CHOH+O2=CH2CHOH+HO2 7.6E02 2.450 -296 PLOG/ 0.001 5.1E02 2.495 -414/ PLOG/ 0.01 5.1E02 2.496 -414/ PLOG/ 0.1 5.3E02 2.490 -402/ PLOG/ 1 7.6E02 2.450 -296/ PLOG/ 10 8.9E03 2.146 470/ PLOG/ 100 4.4E05 1.699 2330/ ! da Silva et al., J. Phys. Chem. A 113 (2009) 8923–8933 ! <<===== CH2CH2OH =====>> CH2CH2OH=CH2CHOH+H 3.3E28 -5.260 35583 PLOG/ 0.0013 2.7E15 -1.920 29383/ PLOG/ 1 3.3E28 -5.260 35583/ PLOG/ 100 2.7E27 -4.440 37205/ ! Xu, Z. F.; Xu, K.; Lin, M. C. ChemPhysChem 2009, 10, 972-982 ! ------ ------ ------ ! CH2CH2OH+H=C2H4+H2O 2.6E22 -2.599 5235 ! PLOG/ 0.001 1.7E17 -1.184 335 / PLOG/ 0.010 1.6E17 -1.176 299 / PLOG/ 0.100 1.7E18 -1.461 1107 / PLOG/ 1.000 2.6E22 -2.599 5235 / PLOG/ 10.00 6.5E23 -2.883 9307 / PLOG/ 100.0 3.6E16 -0.716 8767 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH2CH2OH+H=CH3+CH2OH 1.9E22 -2.300 7693 PLOG/ 0.001 1.5E17 -0.903 3024 / PLOG/ 0.010 1.9E17 -0.935 3120 / PLOG/ 0.100 2.5E18 -1.243 4062 / PLOG/ 1.000 1.9E22 -2.300 7693 / PLOG/ 10.00 2.8E25 -3.100 12454 / PLOG/ 100.0 7.5E20 -1.693 13429 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH2CH2OH+H=C2H5+OH 9.2E17 -1.15762 8193 PLOG/ 0.001 3.6E13 0.05139 4302 / PLOG/ 0.01 4.6E13 0.02101 4392 / PLOG/ 0.1 3.4E14 -0.21686 5113 / PLOG/ 1 9.2E17 -1.15762 8193 / PLOG/ 10 1.6E22 -2.27331 13261 / PLOG/ 100 8.1E19 -1.50969 15534 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! CH2CH2OH+H(+M)=CH3CH2OH(+M) 5.2E17 -0.990 1580 ! LOW / 2.0E41 -7.080 6685/ ! TROE /0.8422 125 2219 6882/ ! ! est c2h5+h+m ! ------ ------ ------ ! CH2CH2OH+O=CH2O+CH2OH 4.0E13 0.000 0 ! ! est C2H5+O ! ------ ------ ------ ! CH2CH2OH+OH=CH2CHOH+H2O 4.6961E18 -1.5805 7999.2 PLOG/ 0.001 1.2926E19 -1.9600 272.7 / PLOG/ 0.010 1.2184E19 -1.9533 238.8 / PLOG/ 0.100 4.1052E19 -2.1007 625.4 / PLOG/ 1.000 7.9406E22 -2.9892 3862.6 / PLOG/ 10.000 2.7926E24 -3.3287 7748.8 / PLOG/ 100.000 4.6961E18 -1.5805 7999.2 / ! est C2H5+OH ! ------ ------ ------ ! CH2CH2OH+HO2=CH3CH2OH+O2 1.0E12 0.000 0 ! ! est C2H5+HO2 ! ------ ------ ------ ! CH2CH2OH+HO2=>CH2OH+CH2O+OH 3.0E13 0.000 0 ! ! est C2H5+HO2 ! ------ ------ ------ ! CH2CH2OH+O2=CH2CHOH+HO2 3.6E13 -0.880 3074.0 PLOG/ 1.30E-02 1.3E53 -11.880 35927.0/ PLOG/ 1.00E-01 5.0E12 -0.790 877.0/ PLOG/ 1.00E00 3.6E13 -0.880 3074.0/ PLOG/ 1.00E01 4.4E20 -2.850 8516.0/ PLOG/ 1.00E02 1.9E30 -5.510 16616.0/ DUPLICATE CH2CH2OH+O2=CH2CHOH+HO2 3.6E13 -0.880 3074.0 PLOG/ 1.30E-02 2.3E10 -0.150 -791.0/ PLOG/ 1.00E-01 2.8E61 -14.170 43492.0/ PLOG/ 1.00E00 6.0E03 -10.000 199.0/ PLOG/ 1.00E01 6.0E03 -10.000 199.0/ PLOG/ 1.00E02 6.0E03 -10.000 199.0/ DUPLICATE ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! ------ ------ ------ ! CH2CH2OH+O2=HOCH2CH2OO 6.4E38 -8.770 5859 ! 1 atm PLOG/ 1.30E-02 1.5E44 -11.150 5523.0/ PLOG/ 1.00E-01 4.9E42 -10.340 5913.0/ PLOG/ 1.00E00 6.4E38 -8.770 5859.0/ PLOG/ 1.00E01 5.6E32 -6.580 5046.0/ PLOG/ 1.00E02 4.2E26 -4.460 3940.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! ------ ------ ------ ! CH2CH2OH+O2=CH2O+CH2O+OH 4.4E24 -4.360 4396 ! 1 atm PLOG/ 1.30E-02 5.6E22 -3.950 1210.0/ PLOG/ 1.00E-01 1.4E24 -4.310 2664.0/ PLOG/ 1.00E00 4.4E24 -4.360 4396.0/ PLOG/ 1.00E01 3.0E25 -4.500 6763.0/ PLOG/ 1.00E02 1.2E29 -5.440 11323.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! <<===== CH3CH2O =====>> CH3CH2O(+M)=CH3+CH2O(+M) 6.3E10 0.930 17098 LOW / 4.7E25 0.930 16532/ ! N2 TROE /0.426 0.3 2278 100000/ ! E.E. Dames, Int. J. Chem. Kinet. 46 (2014) 176–188. ! ------ ------ ------ ! CH3CHO+H=CH3CH2O 4.6E07 1.710 7090 ! Sivaramakrishnan R Michael JV Klippenstein SJ, J. Phys. Chem. A 114 (2010) 755–764. ! ------ ------ ------ ! CH3CH2O+H(+M)=CH2OH+CH3(+M) 2.6E18 -1.050 5128 LOW / 3.0E11 0.893 17 / ! Z.F. Xu, K. Xu, M.C. Lin, J. Phys. Chem. A 115 (2011) 3509–3522. ! ------ ------ ------ ! CH3CH2O+H=CH3CHO+H2 7.5E09 1.150 673 ! Xu et al., J. Phys. Chem. A 115 (2011) 3509–3522. ! ------ ------ ------ ! CH3CH2O+OH=CH3CHO+H2O 3.0E13 0.000 0 ! est ! ------ ------ ------ ! CH3CH2O+O2=CH3CHO+HO2 1.5E10 0.000 645 ! Fittschen, C.; Frenzel, A.; Imrik, K.; Devolder, P. Int J Chem Kinet 1999, 31, 860–866. ! ------ ------ ------ ! CH3CH2O+CO=C2H5+CO2 9.5E25 -4.930 9080 ! est CH3O+CO=CH3+CO2 ! <<===== CH3CHO =====>> CH3CHO(+M)=CH3+HCO(+M) 2.7E22 -1.740 86355 LOW / 1.1E59 -11.300 95912/ TROE/ 1.8E-1 4.62E02 1.6773E05 1.58E06/ H2/2.86/ H2O/8.57/ CH4/4.23/ CO/2.14/ CO2/2.86/ C2H6/4.23/ N2/1.43/ ! Sivaramakrishnan, R.; Michael, J.V.; Klippenstein, S.J. J Phys Chem A 114, 755-764 (2010). ! ------ ------ ------ ! CH3CHO=CH2CO+H2 8.5E44 -9.770 90905 PLOG/ 5.0E-2 4.0E44 -10.070 87428/ PLOG/ 1.0E-01 7.4E44 -10.050 88422/ PLOG/ 1.0E00 8.5E44 -9.770 90905/ PLOG/ 1.0E01 2.2E45 -9.550 94879/ ! Sivaramakrishnan, R.; Michael, J.V.; Klippenstein, S.J. J Phys Chem A 114, 755-764 (2010). ! R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. ! ------ ------ ------ ! CH3CHO=CH4+CO 1.9E45 -9.430 89415 PLOG/ 5.00E-02 5.1E45 -9.850 89018/ PLOG/ 1.00E-01 1.4E45 -9.650 87925/ PLOG/ 1.00E00 1.9E45 -9.430 89415/ PLOG/ 1.00E01 1.6E45 -9.100 92793/ ! Sivaramakrishnan, R.; Michael, J.V.; Klippenstein, S.J. J Phys Chem A 114, 755-764 (2010). ! R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. ! ------ ------ ------ ! CH3CHO=CH2CHOH 1.1E46 -9.760 81964 PLOG/ 5.00E-02 7.3E45 -10.040 78785/ PLOG/ 1.00E-01 2.9E45 -9.860 78884/ PLOG/ 1.00E00 1.1E46 -9.760 81964/ PLOG/ 1.00E01 2.8E45 -9.350 84645/ ! R. Sivaramakrishnan, J.V. Michael, L.B. Harding, S.J. Klippenstein, J Phys Chem A 2015, 119, 7724-7733. ! ------ ------ ------ ! CH3CHO+H=CH3CO+H2 1.3E05 2.580 1219 ! R Sivaramakrishnan JV Michael SJ Klippenstein, J. Phys. Chem. A 114 (2010) 755–764. ! ------ ------ ------ ! CH3CHO+H=CH2CHO+H2 2.7E03 3.100 5203 ! R Sivaramakrishnan JV Michael SJ Klippenstein, J. Phys. Chem. A 114 (2010) 755–764. ! ------ ------ ------ ! CH3CHO+O=CH3CO+OH 5.8E12 0.000 1808 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3CHO+O=CH2CHO+OH 9.0E04 2.800 5800 ! est 1/2 of c2h6+o ! ------ ------ ------ ! CH3CHO+OH=CH3CO+H2O 2.8E12 0.000 -709 ! S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. ! ------ ------ ------ ! CH3CHO+OH=CH2CHO+H2O 8.5E13 0.000 5313 ! S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. ! ------ ------ ------ ! CH3CHO+HO2=CH3CO+H2O2 1.7E13 0.000 16293 ! M Altarawneh AH Al-Muhtaseb BZ Dlugogorski EM Kennedy JC Mackie J Comput Chem 32: 1725–1733, 2011 ! ------ ------ ------ ! CH3CHO+HO2=CH2CHO+H2O2 1.1E13 0.000 23248 ! M Altarawneh AH Al-Muhtaseb BZ Dlugogorski EM Kennedy JC Mackie J Comput Chem 32: 1725–1733, 2011 ! ------ ------ ------ ! CH3CHO+O2=CH3CO+HO2 1.2E05 2.500 37554 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3CHO+O2=CH2CHO+HO2 1.5E07 1.900 49548 ! est 1/2 of c2h6+o2 ! ------ ------ ------ ! CH3CHO+CH3=CH3CO+CH4 3.5E-8 6.210 1629 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3CHO+CH3=CH2CHO+CH4 1.8E-1 3.440 10384 ! ! est 1/2 of c2h6+ch3 ! ------ ------ ------ ! CH3CHO+CH3O=CH3CO+CH3OH 1.0E11 0.000 2981 ! ! est ch2o+ch3o ! ------ ------ ------ ! CH3CHO+CH3O=CH2CHO+CH3OH 1.2E11 0.000 7100 ! ! est 1/2 of c2h6+ch3o ! ------ ------ ------ ! CH3CHO+CH3OO=CH3CO+CH3OOH 1.7E13 0.000 16293 ! ! est ch3hco+ho2 ! ------ ------ ------ ! CH3CHO+CH3OO=CH2CHO+CH3OOH 1.1E13 0.000 23248 ! ! est ch3hco+ho2 ! ------ ------ ------ ! CH3CHO+C2H3=CH2CHO+C2H4 1.99E-1 3.96 25990 ! Chen, Song, Song, Lv, Li, Computational and Theoretical Chemistry 1075 (2016) 63–69 ! ------ ------ ------ ! CH3CHO+C2H3=CH3CO+C2H4 1.55E-1 3.62 16810 ! Chen, Song, Song, Lv, Li, Computational and Theoretical Chemistry 1075 (2016) 63–69 ! <<===== cC2H4O =====>> cC2H4O=CH2CHO+H 1.8E13 0.200 71780 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O=CH3+HCO 5.6E13 0.400 61880 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O=CH3CO+H 2.4E13 0.250 65310 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O=CH2CO+H2 3.6E12 -0.200 63030 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O=CH3CHO 3.2E12 -0.750 46424 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O=C2H2+H2O 7.6E12 0.060 69530 ! ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O+H=CH3CHO+H 5.6E13 0.000 10950 ! # commented out previously? ! A. Joshi, X. You, T.A. Barckholtz, H. Wang, J. Phys. Chem. A 109 (2005) 8016-8027 ! ------ ------ ------ ! cC2H4O+H=cC2H3O+H2 2.0E13 0.000 8310 ! ! A. Lifshitz, H. Ben-Hamou, J. Phys. Chem. 87 (1983) 1782 ! ------ ------ ------ ! cC2H4O+H=C2H3+H2O 5.0E09 0.000 5000 ! ! A. Lifshitz, H. Ben-Hamou, J. Phys. Chem. 87 (1983) 1782 ! ------ ------ ------ ! cC2H4O+H=C2H4+OH 9.5E10 0.000 5000 ! ! A. Lifshitz, H. Ben-Hamou, J. Phys. Chem. 87 (1983) 1782 ! ------ ------ ------ ! cC2H4O+O=cC2H3O+OH 1.9E12 0.000 5250 ! ! D.J. Bogan, C.W. Hand, J. Phys. Chem. 82 (1978) 2067 ! ------ ------ ------ ! cC2H4O+OH=cC2H3O+H2O 1.8E13 0.000 3610 ! ! R.R. Baldwin, A. Keen, R.W. Walker, J. Chem. Soc. Faraday Trans. 80 (1984) 435 ! ------ ------ ------ ! ! cC2H4O+OH=C2H4+HO2 see the reverse ! cC2H4O+OH=CH3CH2OO see the reverse ! cC2H4O+OH=C2H5+O2 see the reverse ! cC2H4O+OH=CH2CH2OOH see the reverse ! ------ ------ ------ ! cC2H4O+HO2=cC2H3O+H2O2 4.0E12 0.000 17000 ! ! P. Dagaut, D. Voisin, M. Cathonnet, M. McGuinness, J.M. Simmie, Combust. Flame 106 (1996) 62-68. ! ------ ------ ------ ! cC2H4O+O2=cC2H3O+HO2 4.0E13 0.000 61500 ! ! P. Dagaut, D. Voisin, M. Cathonnet, M. McGuinness, J.M. Simmie, Combust. Flame 106 (1996) 62-68. ! ------ ------ ------ ! cC2H4O+CH3=cC2H3O+CH4 1.1E12 0.000 11830 ! ! R.R. Baldwin, A. Keen, R.W. Walker, J. Chem. Soc. Faraday Trans. 80 (1984) 435 ! <<===== CH2CHOH =====>> CH2CHOH+H=CH2CHO+H2 1.5E03 3.077 7230 ! ! H-B Rao X-Y Zeng H He Z-R Li J Phys Chem A 2011, 115, 1602-1608 ! ------ ------ ------ ! CH2CHOH+H=CHCHOH+H2 2.5E07 2.030 15180 ! ! H-B Rao X-Y Zeng H He Z-R Li J Phys Chem A 2011, 115, 1602-1608 ! ------ ------ ------ ! !CH2CHOH+O=CH2OH+HCO 3.9E12 0.000 1494 ! ! DUPLICATE !CH2CHOH+O=CH2OH+HCO 6.2E13 0.000 6855 ! ! DUPLICATE ! est C2H4+O ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016): CH2CHOH+O=CH2OH+HCO 6.200E13 0.000 6855.0 DUPLICATE CH2CHOH+O=CH2OH+HCO 3.900E12 0.000 1494.0 DUPLICATE CH2CHOH+O=CH2OH+H+CO 3.711E23 -2.473 26782.3 DUPLICATE CH2CHOH+O=CH2OH+H+CO 2.335E22 -2.473 21421.3 DUPLICATE ! ------ ------ ------ ! CH2CHOH+O=CH2CHO+OH 1.6E07 2.000 4400 ! est CH3CH2OH+O=CH3CH2O+OH ! ------ ------ ------ ! CH2CHOH+OH=CHCHOH+H2O 1.3E-1 4.200 -860 ! est C2H4+OH ! ------ ------ ------ ! CH2CHOH+OH=CH2CHO+H2O 2.372E03 2.82 -691.48 DUPLICATE CH2CHOH+OH=CH2CHO+H2O 7.905E07 1.18 -303.17 DUPLICATE ! est CH3CH2OH+OH=CH3CH2O+H2O ! ------ ------ ------ ! CH2CHOH+HO2=CH2CHO+H2O2 1.6E12 0.000 16293 ! M Altarawneh AH Al-Muhtaseb BZ Dlugogorski EM Kennedy JC Mackie J Comput Chem 32: 1725–1733, 2011 ! ------ ------ ------ ! CH2CHOH+HO2=CH3CHO+HO2 1.5E05 1.670 6810 ! ! G. da Silva, J.W. Bozzelli, Chem. Phys. Lett. 483 (2009) 25–29 (1 atm) # check SUP ! ------ ------ ------ ! ! CH2CHOH+HO2=CH3CHOH+O2 4.11E6 1.62 15440 !---- see the reverse rate ! ! ------ ------ ------ ! ! CH2CHOH+O2=>CH2O+HCO+OH 3.5E07 1.800 39000 ! ! est C2H4+O2 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHOH+O2=>CH2O+HCO+OH 1.276E16 -0.644 46008.1 DUPLICATE CH2CHOH+O2=>CH2O+HCO+OH 1.451E13 -0.073 40367.3 DUPLICATE CH2CHOH+O2=>CH2O+H+CO+OH 2.095E17 -0.673 58927.3 ! ------ ------ ------ ! ! <<===== CHCHOH =====>> CHCHOH=HCCOH+H 1.1E31 -6.153 51383 ! PLOG /0.04 4.4E29 -6.153 51383. / ! extrapolation PLOG /1.0 1.1E31 -6.153 51383. / PLOG /10. 1.5E32 -6.168 52239. / PLOG /100. 5.5E29 -5.057 52377. / ! Ing W-C Sheng CY Bozzelli JW FPT 83:111-145 2003 ! ------ ------ ------ ! CHCHOH+H=CH2CHO+H 5.0E13 0.000 0 ! ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! CHCHOH+H=HCCOH+H2 4.5E13 0.000 0 ! ! est C2H3+H ! ------ ------ ------ ! CHCHOH+O=OCHCHO+H 5.0E13 0.000 0 ! ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! CHCHOH+OH=HCCOH+H2O 2.0E13 0.000 0 ! ! est C2H3+OH ! ------ ------ ------ ! CHCHOH+O2=OCHCHO+OH 1.8E12 0.000 -187 ! ! Gimenez-Lopez, Rasmussen, Hashemi, Alzueta, Gao, Marshall, Goldsmith, Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! ------ ------ ------ ! ! CHCHOH+O2=HOCHO+HCO 3.3E12 0.000 0 ! DUPLICATE ! CHCHOH+O2=HOCHO+HCO -1.8E12 0.000 -187 ! DUPLICATE ! Gimenez-Lopez, Rasmussen, Hashemi, Alzueta, Gao, Marshall, Goldsmith, Glarborg, Int. J. Chem. Kinet. 48 (2016) 724–738. ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CHCHOH+O2=HOCHO+HCO 1.278E22 -2.871 8251.3 DUPLICATE CHCHOH+O2=HOCHO+HCO 5.895E15 -1.195 1190.5 DUPLICATE CHCHOH+O2=HOCHO+H+CO 1.435E22 -2.528 20345.4 ! ------ ------ ------ ! !CHCHOH+CH2O=CH2CHOH+HCO 5.4E03 2.810 5860 ! est c2h3+ch2o ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CHCHOH+CH2O=CH2CHOH+HCO 1.549E11 0.413 8163.9 DUPLICATE CHCHOH+CH2O=CH2CHOH+HCO 5.117E13 -0.005 14641.6 DUPLICATE CHCHOH+CH2O=CH2CHOH+H+CO 3.232E13 0.337 25787.3 ! ------ ------ ------ ! CHCHOH+HCO=CH2CHOH+CO 9.0E13 0.000 0 ! ! est c2h3+hco ! ------ ------ ------ ! CHCHOH+CH3=HCCOH+CH4 2.1E13 0.000 0 ! ! est c2h3+ch3 ! <<===== cC2H3O =====>> cC2H3O=CH2CHO 8.7E31 -6.900 14994 ! ! Joshi A You X Barckholtz TA Wang H JPCA 109:8016-8027 2005 ! ------ ------ ------ ! cC2H3O=CH2CO+H 5.0E13 0.000 14863 ! ! Joshi A You X Barckholtz TA Wang H JPCA 109:8016-8027 2005 ! ------ ------ ------ ! cC2H3O=CH3+CO 7.1E12 0.000 14280 ! ! Joshi A You X Barckholtz TA Wang H JPCA 109:8016-8027 2005 ! ------ ------ ------ ! ! <<===== CH3CO =====>> CH3CO=CH3+CO 6.5E18 -2.520 16436 ! PLOG /0.01 6.9E14 -1.970 14585./ PLOG /0.025 2.4E15 -2.000 14805./ PLOG /0.1 2.0E16 -2.090 15197./ PLOG /1. 6.5E18 -2.520 16436./ PLOG /10. 8.2E19 -2.550 17263./ PLOG /100. 1.3E20 -2.320 18012./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! ------ ------ ------ ! CH2CO+H=CH3CO 2.3E08 1.610 2627 ! (kinf) ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! ------ ------ ------ ! ! CH3CO+H=CH3+HCO 2.1E13 0.000 0 ! ! Bartels M Edelbuttal J Hoyermann K PCI 23:131 1991 ! Ohmori K Miyoshi A Matsui H Washida N JPC 94:3253 1990 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH3CO+H=CH3+HCO 8.788E15 -0.805 971.0 CH3CO+H=CH3+H+CO 1.257E23 -2.473 19927.3 ! ------ ------ ------ ! CH3CO+H=CH2CO+H2 1.2E13 0.000 0 ! ! Bartels M Edelbuttal J Hoyermann K PCI 23:131 1991 ! Ohmori K Miyoshi A Matsui H Washida N JPC 94:3253 1990 ! ------ ------ ------ ! CH3CO+O=CH3+CO2 1.6E14 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3CO+O=CH2CO+OH 5.3E13 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH3CO+OH=CH2CO+H2O 1.2E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! CH3CO+O2=CH3C(O)OO 2.8E34 -7.210 6060 ! PLOG /0.1 3.6E31 -4.769 2188 / PLOG /1.0 2.8E34 -7.210 6060 / PLOG /10 4.9E31 -6.087 6541 / ! J.W. Allen, C.F. Goldsmith, W.H. Green, PhysChemChemPhys 2012, 14, 1131-1155. ! fitted from figure ! ------ ------ ------ ! CH3CO+O2=CH2CO+HO2 3.6E10 0.544 3721 ! PLOG /0.1 1.3E08 1.986 228 / PLOG /1.0 3.6E10 0.544 3721 / PLOG /10 7.7E13 -0.335 7510 / ! J.W. Allen, C.F. Goldsmith, W.H. Green, PhysChemChemPhys 2012, 14, 1131-1155. ! fitted from figure ! ------ ------ ------ ! CH3CO+O2=CH2O+CO+OH 4.9E23 -3.712 5895 ! PLOG /0.1 5.1E22 -3.524 3255 / PLOG /1.0 4.9E23 -3.712 5895 / PLOG /10 4.8E22 -3.303 8598 / ! J.W. Allen, C.F. Goldsmith, W.H. Green, PhysChemChemPhys 2012, 14, 1131-1155. ! fitted from figure ! ------ ------ ------ ! CH3CO+CH3=C2H6+CO 3.3E13 0.000 0 ! ! Adachi H Basco N James DGL IJCK 13:1251-1276 1981 ! ------ ------ ------ ! CH3CO+CH3=CH2CO+CH4 5.3E13 0.000 0 ! ! Adachi H Basco N James DGL IJCK 13:1251-1276 1981 ! ------ ------ ------ ! CH3CO+CH3OO=CH3+CO2+CH3O 2.4E13 0.000 0 ! ! Tsang W Hampson RF JPCRD 15:1087 1986 ! ------ ------ ------ ! ! <<===== CH2CHO =====>> CH2CHO=CH2CO+H 1.3E34 -6.570 49454 ! PLOG / 0.01 2.4E25 -4.800 43424./ PLOG / 0.1 2.4E30 -5.860 46114./ PLOG / 1.0 1.3E34 -6.570 49454./ PLOG / 10. 3.5E36 -6.920 52979./ PLOG / 100. 1.2E36 -6.480 55191./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! ------ ------ ------ ! CH2CHO=CH3+CO 6.5E34 -6.870 47191 ! PLOG /0.01 1.2E30 -6.070 41332./ PLOG /0.025 1.5E31 -6.270 42478./ PLOG /0.1 6.4E32 -6.570 44282./ PLOG /1. 6.5E34 -6.870 47191./ PLOG /10. 2.2E35 -6.760 49548./ PLOG /100. 2.2E33 -5.970 50448./ ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! ------ ------ ------ ! !CH2CHO+H=CH3+HCO 1.9E22 -2.300 7693 !PLOG/ 0.001 1.5E17 -0.903 3024 / !PLOG/ 0.010 1.9E17 -0.935 3120 / !PLOG/ 0.100 2.5E18 -1.243 4062 / !PLOG/ 1.000 1.9E22 -2.300 7693 / !PLOG/ 10.00 2.8E25 -3.100 12454 / !PLOG/ 100.0 7.5E20 -1.693 13429 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHO+H=CH3+HCO 1.90E22 -2.3000 7693 PLOG/ 0.01 4.964E20 -2.063 3994.4 / PLOG/ 0.10 6.526E21 -2.371 4936.4 / PLOG/ 1.00 1.035E33 -5.363 17063.9 / PLOG/ 10.00 1.762E40 -7.368 24517.6 / PLOG/ 100.00 1.227E32 -4.930 22681.8 / DUPLICATE CH2CHO+H=CH3+HCO 1.90E22 -2.3000 7693 PLOG/ 0.01 3.027E28 -4.169 12361.5 / PLOG/ 0.10 3.983E29 -4.477 13303.6 / PLOG/ 1.00 1.163E27 -3.851 9084.7 / PLOG/ 10.00 2.710E28 -4.075 13263.6 / PLOG/ 100.00 1.970E24 -2.822 14304.9 / DUPLICATE CH2CHO+H=CH3+H+CO 1.137E32 -4.773 27620.3 PLOG/ 1.000E-02 1.137E27 -3.408 23047.3 / PLOG/ 1.000E-01 1.496E28 -3.716 23989.3 / PLOG/ 1.000E00 1.137E32 -4.773 27620.3 / PLOG/ 1.000E01 1.676E35 -5.573 32381.3 / PLOG/ 1.000E02 4.489E30 -4.166 33356.3 / ! ------ ------ ------ ! CH2CHO+H=CH3CO+H 9.2E17 -1.15762 8193 PLOG/ 0.001 3.6E13 0.05139 4301 / PLOG/ 0.01 4.6E13 0.02101 4392 / PLOG/ 0.1 3.4E14 -0.21686 5113 / PLOG/ 1 9.2E17 -1.15762 8193 / PLOG/ 10 1.6E22 -2.27331 13261 / PLOG/ 100 8.1E19 -1.50969 15534 / ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! ------ ------ ------ ! !CH2CHO+O = CH2O+HCO 5.0E13 0.000 0 ! ! Labbe NJ Sivaramakrishnan R Klippenstein SJ, Proc. Combust. Inst. 35 (2015) 447-455 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHO+O=CH2O+HCO 2.659E23 -2.815 7832.5 DUPLICATE CH2CHO+O=CH2O+HCO 1.228E17 -1.140 772.2 DUPLICATE CH2CHO+O=CH2O+H+CO 2.993E23 -2.473 19927.3 ! ------ ------ ------ ! CH2CHO+OH=CH2CO+H2O 2.0E13 0.000 0 ! ! Glarborg P Alzueta MU Dam-Johansen K Miller JA CF 115:1 1998 ! JAM est ! ------ ------ ------ ! !CH2CHO+OH=CH2OH+HCO 1.0E13 0.000 0 ! ! JAM est ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHO+OH=CH2OH+HCO 1.177E23 -2.898 8368.2 DUPLICATE CH2CHO+OH=CH2OH+HCO 7.838E16 -1.291 975.9 DUPLICATE CH2CHO+OH=CH2OH+H+CO 5.986E22 -2.473 19927.3 ! ------ ------ ------ ! CH2CHO+HO2=CH2O+HCO+OH 3.1E13 0.000 0 ! ! est as C2H5+HO2; prod Marinov NM IJCK 31:183 1999 ! ------ ------ ------ ! CH2CHO+O2=CH2O+CO+OH 7.0E10 0.000 0 ! ! E. Delbos, C. Fittschen, H. Hippler, N. Krasteva, M. Olzmann, B. Viskolcz, J. Phys. Chem. A 110 (2006) 3238-3245. ! ------ ------ ------ ! !CH2CHO+CH2=C2H4+HCO 5.0E13 0.000 0 ! ! JAM est ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHO+CH2=C2H4+HCO 3.919E17 -1.291 975.9 DUPLICATE CH2CHO+CH2=C2H4+HCO 5.884E23 -2.898 8368.2 DUPLICATE CH2CHO+CH2=C2H4+H+CO 2.993E23 -2.473 19927.3 ! ------ ------ ------ ! !CH2CHO+CH=C2H3+HCO 1.0E14 0.000 0 ! ! JAM est ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHO+CH=C2H3+HCO 2.600E17 -1.129 867.5 DUPLICATE CH2CHO+CH=C2H3+HCO 1.290E25 -3.208 9151.4 DUPLICATE CH2CHO+CH=C2H3+H+CO 5.986E23 -2.473 19927.3 ! ------ ------ ------ ! CHCHO+H=CH2CO+H 1.0E14 0.000 0 ! ! est ! ------ ------ ------ ! CHCHO+O2=CO2+H+HCO 2.1E09 0.9929 -269 ! ! est as CH2+O2 ! ------ ------ ------ ! CHCHO+O2=OCHCHO+O 1.3E06 2.4202 1604 ! ! est as CH2+O2 ! <<===== CH2CO =====>> CH2+CO(+M)=CH2CO(+M) 8.1E11 0.500 4510 ! LOW / 2.69E33 -5.11 7095/ TROE/ 0.5907 275 1226 5185 / N2/1.0/ H2O/6/ AR/0.7/ ! GRI2.11 ! ------ ------ ------ ! CH2CO+H=CH3+CO 7.8E08 1.45 2780 ! ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! ! ------ ------ ------ ! CH2CO+H=HCCO+H2 3.0E07 2.000 10000 ! ! JAM est ! ------ ------ ------ ! CH2CO+O=CO2+CH2 1.8E12 0.000 1350 ! ! Washida N Hatakeyama S Takagi H Kyogoku T Sato S JCP 78:4533-4540 1983 ! ------ ------ ------ ! CH2CO+OH=CH2OH+CO 1.0E12 0.000 -1013 ! ! Grussdorf J Nolte J Temps F Wagner HGg Ber. Bun. Phys. Chem. 98:546-553 1994 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2CO+OH=CH3+CO2 6.7E11 0.000 -1013 ! ! Grussdorf J Nolte J Temps F Wagner HGg Ber. Bun. Phys. Chem. 98:546-553 1994 ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ------ ------ ------ ! CH2CO+OH=HCCO+H2O 1.0E07 2.000 3000 ! ! JAM est ! ------ ------ ------ ! CH2CO+CH2(S)=C2H4+CO 1.6E14 0.000 0 ! ! Hack W Koch M Wagener R Wagner HGg BBPC 93:165 1989 ! <<===== HCCOH =====>> HCCOH+H=HCCO+H2 3.0E07 2.000 1000 ! ! JAM est ! ------ ------ ------ ! !HCCOH+O=HCCO+OH 2.0E07 2.000 1900 ! ! JAM est ! see reverse ! ------ ------ ------ ! HCCOH+OH=HCCO+H2O 1.0E07 2.000 1000 ! ! JAM est ! ------ ------ ------ ! ! <<===== HCCO =====>> CH+CO(+M)=HCCO(+M) 5.0E13 0.000 0 ! LOW / 2.7E28 -3.740 1936/ TROE/ 0.5757 237 1652 5069 / N2/1.0/ H2O/6/ AR/0.7/ H2/2.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ ! GRI2.11 ! ------ ------ ------ ! HCCO+H=CH2(S)+CO 1.5E14 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! HCCO+O=CO+CO+H 1.0E14 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Esser C Frank P Just Th Kerr JA Pilling MJ Troe J Walker RW Warnatz J JPCRD 21:403 1992 ! ------ ------ ------ ! HCCO+OH=C2O+H2O 1.439E04 2.650 1472 ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ------ ------ ------ ! HCCO+OH=CH2CO+O 1.265E06 1.990 11280 ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ------ ------ ------ ! HCCO+OH=HCOH+CO 1.0 0.0 0.0 PLOG / 1 3.032E16 -0.935 659.4 / PLOG / 10 1.143E18 -1.392 1395.1 / PLOG / 100 3.224E18 -1.523 1626.7 / DUPLICATE HCCO+OH=HCOH+CO 1.0 0.0 0.0 PLOG / 1 8.694E19 -1.792 5994.3 / PLOG / 10 3.490E22 -2.475 9162.6 / PLOG / 100 1.261E24 -2.902 10522.1 / DUPLICATE HCCO+OH=HCOH+CO 2.873E12 0.370 -24 ! Xiong et al., Combust. Flame 161 (2014) 885–897 !assuming 3-HCOH=1-HCOH=HCOH DUPLICATE ! ------ ------ ------ ! HCCO+OH=CH2O+CO 1.0 0.0 0.0 PLOG / 1 1.187E21 -2.459 2527.6 / PLOG / 100 1.100E08 0.110 52.0 / ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ------ ------ ------ ! HCCO+OH=OCHCO+H 1.0 0.0 0.0 PLOG / 0.01 2.632E08 1.410 845 / PLOG / 0.1 2.632E08 1.410 845 / PLOG / 1 2.638E08 1.410 849 / PLOG / 10 2.963E08 1.400 917 / PLOG / 100 8.190E08 1.280 1531 / ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ------ ------ ------ ! HCCO+OH=CO2+CH2 1.0 0.0 0.0 PLOG / 0.1 1.698E15 -1.190 -521 / PLOG / 1.00 7.292E27 -5.023 2468.0 / PLOG / 10 5.974E15 -0.640 363 / DUPLICATE HCCO+OH=CO2+CH2 1.0 0.0 0.0 PLOG / 0.1 -7.407E17 -1.920 1686 / PLOG/ 1.00 1.116E21 -2.280 16960.4 / PLOG / 10 -2.577E19 -1.640 3539 / DUPLICATE ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ASSUMING 3-CHCOOH = 1-CHCOOH ==fast==> CO2+CH2 HCCO+OH=CO2+CH2 1.0 0.0 0.0 PLOG / 0.01 1.018E19 -2.080 44 / PLOG / 0.1 1.397E19 -2.120 88 / PLOG / 1 7.106E19 -2.300 824 / PLOG / 10 1.789E20 -2.340 2421 / DUPLICATE ! Xiong et al., Combust. Flame 161 (2014) 885–897 ! ASSUMING 3-CHCOOH = 1-CHCOOH ==fast==> CO2+CH2 ! ------ ------ ------ ! HCCO+O2=CO2+CO+H 4.9E12 -0.142 1150 ! ! Klippenstein SJ Miller JA Harding LB PCI 29:1209-1217 2002 ! ------ ------ ------ ! HCCO+O2=CO+CO+OH 1.6E11 -0.020 1020 ! ! Klippenstein SJ Miller JA Harding LB PCI 29:1209-1217 2002 ! ------ ------ ------ ! ! HCCO+O2=HCO+CO+O 2.2E02 2.690 3540 ! ! Klippenstein SJ Miller JA Harding LB PCI 29:1209-1217 2002 ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) HCCO+O2=HCO+CO+O 5.643E05 1.562 4398.7 DUPLICATE HCCO+O2=HCO+CO+O 2.242E13 -0.489 12590.0 DUPLICATE HCCO+O2=H+CO+CO+O 1.317E12 0.217 23467.3 ! ------ ------ ------ ! HCCO+CH2=C2H3+CO 3.0E13 0.000 0 ! ! JAM est ! ------ ------ ------ ! HCCO+CH=C2H2+CO 5.0E13 0.000 0 ! ! JAM est ! ------ ------ ------ ! HCCO+HCCO=C2H2+CO+CO 1.0E13 0.000 0 ! ! JAM est ! <<===== C2O =====>> C2O+M=C+CO+M 2.0E15 0.000 44200 ! ! Fridriechs, G.; Wagner, H.Gg. Z. Phys. Chem. 203, 1-14, 1998. ! ------ ------ ------ ! C2O+H=CH+CO 1.3E13 0.000 0 ! ! Bauer W Becker KH Meuser R BBPC 89:340 1985 ! ------ ------ ------ ! C2O+O=CO+CO 5.2E13 0.000 0 ! ! Bauer W Becker KH Meuser R BBPC 89:340 1985 ! ------ ------ ------ ! C2O+OH=CO+CO+H 2.0E13 0.000 0 ! ! JAM est ! ------ ------ ------ ! C2O+O2=CO+CO+O 1.0E13 0.000 2600 ! ! Becker KH Konig R Meuser R Wiesen P Bayes KD J Photochem Photobiol A 64:1-14 1992 ! Williamson DG Bayes KD JACS 89:3390 1967 ! ------ ------ ------ ! C2O+O2=CO+CO2 1.0E13 0.000 2600 ! ! Becker KH Konig R Meuser R Wiesen P Bayes KD J Photochem Photobiol A 64:1-14 1992 ! Williamson DG Bayes KD JACS 89:3390 1967 ! ------ ------ ------ ! C2O+C=CO+C2 1.0E14 0.000 0 ! ! Fridriechs, G.; Wagner, H.Gg. Z. Phys. Chem. 203, 1-14, 1998. ! <<===== CH3CH2OOH =====>> CH3CH2OOH=CH3CH2O+OH 1 1 1 PLOG/ 0.1 6.05E58 -14.05 54131 / PLOG/ 1.0 9.26E52 -11.91 53378 / PLOG/ 100 1.38E33 -5.27 48696 / ! (300-1000 K) from D. Chen et al., J. Phys. Chem. A 115 (2011) 602–611. ! ------ ------ ------ ! CH3CH2OOH+H=CH3CHOOH+H2 6.5E10 0.000 1860 ! est CH3OOH+H ! ------ ------ ------ ! CH3CH2OOH+H=CH3CH2OO+H2 4.3E10 0.000 1860 ! est CH3OOH+H ! ------ ------ ------ ! CH3CH2OOH+H=CH3CH2O+H2O 1.2E10 0.000 1860 ! est CH3OOH+H ! ------ ------ ------ ! CH3CH2OOH+O=CH3CHOOH+OH 1.6E13 0.000 4750 ! est CH3OOH+O ! ------ ------ ------ ! CH3CH2OOH+O=CH3CH2OO+OH 8.7E12 0.000 4750 ! est CH3OOH+O ! ------ ------ ------ ! CH3CH2OOH+OH=CH3CHOOH+H2O 7.2E11 0.000 -258 ! est CH3OOH+OH ! ------ ------ ------ ! CH3CH2OOH+OH=CH3CH2OO+H2O 1.1E12 0.000 -437 ! est CH3OOH+OH ! ------ ------ ------ ! CH3CH2OOH+HO2=CH3CH2OO+H2O2 4.1E04 2.500 10206 ! est CH2O+HO2 ! ------ ------ ------ ! CH3CHOOH=CH3CHO+OH 3.50E12 -0.947 979 PLOG/1.0 3.50E12 -0.947 979/ PLOG/10.0 3.50E13 -0.947 980/ PLOG/100.0 5.75E14 -1.012 1068/ ! RAS/GLA08b ING/BOZ03 ! <<===== CH3CH2OO =====>> CH3CH2OO=CH2CH2OOH 1.87E08 0.57 28590.0 PLOG/1.000E-04 3.15E31 -8.25 29360.0/ PLOG/3.000E-04 3.50E30 -7.88 29330.0/ PLOG/1.000E-03 1.52E29 -7.37 29210.0/ PLOG/3.000E-03 3.47E27 -6.77 29000.0/ PLOG/1.000E-02 3.57E25 -6.04 28780.0/ PLOG/3.000E-02 1.60E24 -5.51 28800.0/ PLOG/1.000E-01 1.44E21 -4.40 28410.0/ PLOG/3.000E-01 2.85E19 -3.73 28490.0/ PLOG/1.000E00 1.27E17 -2.81 28500.0/ PLOG/3.000E00 5.27E14 -1.90 28470.0/ PLOG/1.000E01 4.67E13 -1.40 28970.0/ PLOG/3.000E01 4.21E12 -0.92 29380.0/ PLOG/1.000E02 1.87E08 0.57 28590.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! CH3CH2OO=C2H4+HO2 1.58E26 -4.37 34840.0 PLOG/1.000E-04 1.91E46 -11.85 36440.0/ PLOG/3.000E-04 4.21E46 -11.88 36820.0/ PLOG/1.000E-03 3.63E46 -11.77 37100.0/ PLOG/3.000E-03 1.70E46 -11.58 37330.0/ PLOG/1.000E-02 4.36E45 -11.28 37570.0/ PLOG/3.000E-02 8.12E44 -10.94 37780.0/ PLOG/1.000E-01 4.61E43 -10.43 37910.0/ PLOG/3.000E-01 8.69E41 -9.77 37860.0/ PLOG/1.000E00 8.65E39 -9.01 37780.0/ PLOG/3.000E00 7.24E36 -7.95 37240.0/ PLOG/1.000E01 4.30E33 -6.84 36660.0/ PLOG/3.000E01 1.92E30 -5.71 35910.0/ PLOG/1.000E02 1.58E26 -4.37 34840.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! CH3CH2OO=cC2H4O+OH 2.45E31 -6.10 44560.0 PLOG/1.000E-04 2.00E49 -13.32 38820.0/ PLOG/3.000E-04 1.66E50 -13.52 39510.0/ PLOG/1.000E-03 6.61E50 -13.62 40180.0/ PLOG/3.000E-03 3.89E48 -12.85 39830.0/ PLOG/1.000E-02 7.63E48 -12.82 40620.0/ PLOG/3.000E-02 9.69E46 -12.11 40640.0/ PLOG/1.000E-01 9.94E46 -11.94 41670.0/ PLOG/3.000E-01 1.25E45 -11.20 42020.0/ PLOG/1.000E00 1.48E44 -10.71 43040.0/ PLOG/3.000E00 1.03E42 -9.86 43640.0/ PLOG/1.000E01 2.46E39 -8.87 44290.0/ PLOG/3.000E01 1.85E36 -7.75 44660.0/ PLOG/1.000E02 2.45E31 -6.10 44560.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! ! CH3CH2OO=C2H5+O2 see the reverse ! ------ ------ ------ ! CH3CH2OO+H=CH3CH2O+OH 9.6E13 0.000 0 ! est CH3OO+H ! ------ ------ ------ ! CH3CH2OO+O=CH3CH2O+O2 2.850E10 1.0 -724 ! est CH3OO+O ! ------ ------ ------ ! CH3CH2OO+OH=CH3CH2OH+O2 5.11E15 -0.8100 0.0 ! est CH3OO+OH ! ------ ------ ------ ! CH3CH2OO+HO2=CH3CH2OOH+O2 3.62E11 0.0000 -1267.0 ! (221-296 K) Noell et al., J. Phys. Chem. A 2010, 114, 6983–6995 ! ------ ------ ------ ! CH3CH2OO+CO=CH3CH2O+CO2 1.6E05 2.180 17940 ! est CH3OO+CO ! ------ ------ ------ ! CH3CH2OO+CH3=CH3CH2O+CH3O 5.1E12 0.000 -1411 ! est CH3OO+CH3 ! ------ ------ ------ ! CH3CH2OO+CH4=CH3CH2OOH+CH3 1.24E1 3.69 2.13E4 ! H-H Carstensen, A.M. Dean, O. Deutschmann, Proc. Combust. Inst. 31 (2007) 149–157 ! ------ ------ ------ ! CH3CH2OO+CH3OH=CH3CH2OOH+CH2OH 4.0E13 0.000 19400 ! est CH3OO+CH3OH ! ------ ------ ------ ! ! CH3CH2OO+CH2O=CH3CH2OOH+HCO 4.1E04 2.500 10206 ! est CH3OO+CH2O ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH3CH2OO+CH2O=CH3CH2OOH+HCO 1.981E09 1.111 12499.5 CH3CH2OO+CH2O=CH3CH2OOH+H+CO 2.454E14 0.027 30133.3 ! ------ ------ ------ ! CH3CH2OO+C2H5=CH3CH2O+CH3CH2O 5.1E12 0.000 -1411 ! est CH3OO+CH3 ! ------ ------ ------ ! CH3CH2OO+C2H6=CH3CH2OOH+C2H5 5.88E1 3.49 1.71E4 ! H-H Carstensen, A.M. Dean, O. Deutschmann, Proc. Combust. Inst. 31 (2007) 149–157 ! ------ ------ ------ ! CH3CH2OO+CH3CHO=CH3CH2OOH+CH3CO 1.7E13 0.000 16293 ! est CH3CHO+HO2 ! ------ ------ ------ ! CH3CH2OO+CH3CHO=CH3CH2OOH+CH2CHO 1.1E13 0.000 23248 ! est CH3CHO+HO2 ! ------ ------ ------ ! CH3CH2OO+CH3CH2OO=CH3CH2O+CH3CH2O+O2 2.18E10 0.0 45.7 ! (221-296 K) Noell et al., J. Phys. Chem. A 2010, 114, 6983–6995 ! ------ ------ ------ ! CH3CH2OO+CH3CH2OO=CH3CHO+CH3CH2OH+O2 5.59E10 0.0 45.7 ! (221-296 K) Noell et al., J. Phys. Chem. A 2010, 114, 6983–6995 ! ------ ------ ------ ! ! <<===== CH2CH2OOH =====>> ! CH2CH2OOH=C2H5+O2 see the reverse ! CH2CH2OOH=C2H4+HO2 see the reverse ! CH2CH2OOH=CH3CH2OO see the reverse ! ------ ------ ------ ! CH2CH2OOH=cC2H4O+OH 3.18E21 -2.97 16400.0 PLOG/1.000E-04 2.20E24 -5.76 12410.0/ PLOG/3.000E-04 7.31E26 -6.39 13340.0/ PLOG/1.000E-03 1.26E29 -6.91 14240.0/ PLOG/3.000E-03 1.68E28 -6.45 14230.0/ PLOG/1.000E-02 2.19E30 -6.94 15220.0/ PLOG/3.000E-02 1.40E30 -6.70 15540.0/ PLOG/1.000E-01 9.95E31 -7.10 16610.0/ PLOG/3.000E-01 6.33E31 -6.87 17080.0/ PLOG/1.000E00 2.01E31 -6.53 17550.0/ PLOG/3.000E00 1.19E30 -6.00 17750.0/ PLOG/1.000E01 4.00E27 -5.08 17550.0/ PLOG/3.000E01 7.84E24 -4.12 17130.0/ PLOG/1.000E02 3.18E21 -2.97 16400.0/ ! Stephen Klippenstein, "Theory of Elementary Reactions", Proc. Combust. Inst., 2016 ! ------ ------ ------ ! ! <<===== CH2CHOOH =====>> CH2CHOOH=CH2CHO+OH 2.0E35 -6.700 47450 PLOG/1.00 2.0E35 -6.700 47450/ PLOG/10.0 1.12E28 -4.15 46190/ PLOG/50.0 2.8E26 -3.500 46340/ PLOG/100.0 2.22E17 -0.42 44622/ ! est CH3OOH ! ------ ------ ------ ! CH2CHOOH+H=CH2CHOO+H2 4.3E10 0.000 1860 ! est CH3OOH+H ! ------ ------ ------ ! CH2CHOOH+H=CH2CHO+H2O 1.2E10 0.000 1860 ! est CH3OOH+H ! ------ ------ ------ ! CH2CHOOH+O=CH2CHOO+OH 8.7E12 0.000 4750 ! est CH3OOH+O ! ------ ------ ------ ! CH2CHOOH+OH=CH2CHOO+H2O 1.1E12 0.000 -437 ! est CH3OOH+OH ! ------ ------ ------ ! CH2CHOOH+HO2=CH2CHOO+H2O2 4.1E04 2.500 10206 ! est CH2O+HO2 ! ------ ------ ------ ! ! <<===== CH2CHOO =====>> CH2CHOO=CHCHO+OH 5.89E36 -7.10 51440.0 PLOG/1.000E-02 3.64E49 -12.13 67420.0/ PLOG/1.000E-01 1.44E36 -9.92 41220.0/ PLOG/3.160E-01 4.18E40 -10.53 43670.0/ PLOG/1.000E00 3.79E46 -10.72 51900.0/ PLOG/3.160E00 1.60E49 -11.24 54150.0/ PLOG/1.000E01 2.38E51 -11.64 56980.0/ PLOG/3.160E01 2.00E54 -12.22 61840.0/ PLOG/1.000E02 9.54E195 -52.27 163500.0/ DUPLICATE CH2CHOO=CHCHO+OH 5.89E36 -7.10 51440.0 PLOG/1.000E-02 1.17E56 -14.81 60700.0/ PLOG/1.000E-01 2.32E40 -9.39 50420.0/ PLOG/3.160E-01 1.61E43 -9.99 50290.0/ PLOG/1.000E00 2.33E124 -36.77 70100.0/ PLOG/3.160E00 1.88E103 -29.49 65410.0/ PLOG/1.000E01 5.96E86 -23.81 62170.0/ PLOG/3.160E01 1.51E57 -13.94 55390.0/ PLOG/1.000E02 1.79E34 -6.40 50000.0/ DUPLICATE ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! CH2CHOO=CH2CHO+O 1.22E29 -4.71 42340.0 PLOG/1.000E-02 2.70E180 -48.19 169300.0/ PLOG/1.000E-01 3.90E38 -8.69 42770.0/ PLOG/3.160E-01 4.57E47 -11.21 47050.0/ PLOG/1.000E00 7.62E81 -21.28 65080.0/ PLOG/3.160E00 1.86E68 -16.83 60680.0/ PLOG/1.000E01 2.02E55 -12.69 55840.0/ PLOG/3.160E01 1.11E53 -11.79 56690.0/ PLOG/1.000E02 4.30E48 -10.31 56090.0/ DUPLICATE CH2CHOO=CH2CHO+O 1.22E29 -4.71 42340.0 PLOG/1.000E-02 1.47E30 -6.64 41110.0/ PLOG/1.000E-01 9.65E-12 5.96 22890.0/ PLOG/3.160E-01 3.95E22 -3.71 36270.0/ PLOG/1.000E00 2.39E33 -6.62 41280.0/ PLOG/3.160E00 6.37E31 -5.96 41260.0/ PLOG/1.000E01 2.13E29 -5.10 40710.0/ PLOG/3.160E01 4.66E27 -4.50 40530.0/ PLOG/1.000E02 5.99E25 -3.85 40120.0/ DUPLICATE ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! CH2CHOO=OCHCHO+H 4.72E20 -2.69 32320.0 PLOG/1.000E-02 6.41E80 -22.20 51750.0/ PLOG/1.000E-01 3.31E65 -17.01 48090.0/ PLOG/3.160E-01 5.98E51 -12.62 43000.0/ PLOG/1.000E00 1.48E44 -10.12 40790.0/ PLOG/3.160E00 1.26E59 -14.33 51390.0/ PLOG/1.000E01 4.93E26 -4.67 34320.0/ PLOG/3.160E01 2.06E33 -6.38 39520.0/ PLOG/1.000E02 1.30E32 -5.92 40660.0/ DUPLICATE CH2CHOO=OCHCHO+H 4.72E20 -2.69 32320.0 PLOG/1.000E-02 1.19E28 -6.01 28740.0/ PLOG/1.000E-01 1.40E25 -4.80 28940.0/ PLOG/3.160E-01 2.91E20 -3.29 27550.0/ PLOG/1.000E00 1.58E19 -2.82 27620.0/ PLOG/3.160E00 1.93E22 -3.54 29980.0/ PLOG/1.000E01 7.51E29 -5.75 34490.0/ PLOG/3.160E01 7.14E61 -16.16 43280.0/ PLOG/1.000E02 1.14E19 -2.56 29670.0/ DUPLICATE ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! CH2CHOO=CH2CO+OH 1.55E24 -3.87 49850.0 PLOG/1.000E-02 1.15E47 -12.28 75330.0/ PLOG/1.000E-01 8.43E09 -2.06 33720.0/ PLOG/3.160E-01 6.06E04 0.17 34220.0/ PLOG/1.000E00 1.51E19 -3.61 43060.0/ PLOG/3.160E00 2.13E33 -7.39 51610.0/ PLOG/1.000E01 4.44E36 -7.99 54680.0/ PLOG/3.160E01 1.19E37 -7.80 56460.0/ PLOG/1.000E02 9.08E35 -7.21 57550.0/ DUPLICATE CH2CHOO=CH2CO+OH 1.55E24 -3.87 49850.0 PLOG/1.000E-02 2.31E02 -0.73 25710.0/ PLOG/1.000E-01 1.83E-23 7.84 20190.0/ PLOG/3.160E-01 3.82E63 -20.44 43420.0/ PLOG/1.000E00 3.18E27 -7.76 37230.0/ PLOG/3.160E00 2.32E-05 3.47 31560.0/ PLOG/1.000E01 1.06E-01 2.64 34160.0/ PLOG/3.160E01 5.62E02 1.70 36450.0/ PLOG/1.000E02 1.11E07 0.52 38670.0/ DUPLICATE ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! ! Replace HCO with 70% H+CO ! CH2CHOO=CH2O+HCO 1.19E20 -2.29 30170.0 !PLOG/1.000E-02 5.54E174 -55.52 60320.0/ !PLOG/1.000E-02 7.56E35 -7.97 31280.0/ !PLOG/1.000E-01 3.01E67 -17.25 48120.0/ !PLOG/1.000E-01 6.93E26 -4.96 28780.0/ !PLOG/3.160E-01 6.08E43 -9.87 37960.0/ !PLOG/3.160E-01 4.82E20 -3.08 26630.0/ !PLOG/1.000E00 2.88E34 -6.88 34370.0/ !PLOG/1.000E00 3.52E130 -39.38 54700.0/ !PLOG/3.160E00 2.43E172 -43.53 191900.0/ !PLOG/3.160E00 7.84E34 -6.87 35700.0/ !PLOG/1.000E01 3.43E32 -6.06 35500.0/ !PLOG/1.000E01 7.27E175 -53.78 68500.0/ !PLOG/3.160E01 6.17E34 -6.57 38510.0/ !PLOG/3.160E01 3.56E185 -54.22 88990.0/ !PLOG/1.000E02 1.90E30 -5.19 36800.0/ !PLOG/1.000E02 1.56E03 1.81 18100.0/ CH2CHOO=CH2O+HCO 1.19E20 -2.29 30170.0 PLOG/1.000E-02 1.66E174 -55.52 60320.0/ PLOG/1.000E-01 9.03E66 -17.25 48120.0/ PLOG/3.160E-01 1.82E43 -9.87 37960.0/ PLOG/1.000E00 8.64E33 -6.88 34370.0/ PLOG/3.160E00 7.29E171 -43.53 191900.0/ PLOG/1.000E01 1.03E32 -6.06 35500.0/ PLOG/3.160E01 1.85E34 -6.57 38510.0/ PLOG/1.000E02 5.70E29 -5.19 36800.0/ DUPLICATE CH2CHOO=CH2O+HCO 1.19E20 -2.29 30170.0 PLOG/1.000E-02 2.27E35 -7.97 31280.0/ PLOG/1.000E-01 2.08E26 -4.96 28780.0/ PLOG/3.160E-01 1.45E20 -3.08 26630.0/ PLOG/1.000E00 1.06E130 -39.38 54700.0/ PLOG/3.160E00 2.35E34 -6.87 35700.0/ PLOG/1.000E01 2.18E175 -53.78 68500.0/ PLOG/3.160E01 1.07E185 -54.22 88990.0/ PLOG/1.000E02 4.68E02 1.81 18100.0/ DUPLICATE ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) CH2CHOO=CH2O+H+CO 1.19E20 -2.29 30170.0 PLOG/1.000E-02 3.88E174 -55.52 60320.0/ PLOG/1.000E-01 2.11E67 -17.25 48120.0/ PLOG/3.160E-01 4.26E43 -9.87 37960.0/ PLOG/1.000E00 2.02E34 -6.88 34370.0/ PLOG/3.160E00 1.70E172 -43.53 191900.0/ PLOG/1.000E01 2.40E32 -6.06 35500.0/ PLOG/3.160E01 4.32E34 -6.57 38510.0/ PLOG/1.000E02 1.33E30 -5.19 36800.0/ DUPLICATE CH2CHOO=CH2O+H+CO 1.19E20 -2.29 30170.0 PLOG/1.000E-02 5.29E35 -7.97 31280.0/ PLOG/1.000E-01 4.85E26 -4.96 28780.0/ PLOG/3.160E-01 3.37E20 -3.08 26630.0/ PLOG/1.000E00 2.46E130 -39.38 54700.0/ PLOG/3.160E00 5.49E34 -6.87 35700.0/ PLOG/1.000E01 5.09E175 -53.78 68500.0/ PLOG/3.160E01 2.49E185 -54.22 88990.0/ PLOG/1.000E02 1.09E03 1.81 18100.0/ DUPLICATE ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! CH2CHOO=CO+CH3O 1.16E-01 3.16 18420.0 PLOG/1.000E-02 5.20E33 -7.92 31320.0/ PLOG/1.000E-01 1.26E98 -27.09 64060.0/ PLOG/3.160E-01 1.80E33 -7.27 33760.0/ PLOG/1.000E00 3.83E33 -7.20 35100.0/ PLOG/3.160E00 1.28E79 -19.61 74870.0/ PLOG/1.000E01 4.07E32 -6.62 37210.0/ PLOG/3.160E01 6.86E44 -10.04 47030.0/ DUPLICATE CH2CHOO=CO+CH3O 1.16E-01 3.16 18420.0 PLOG/1.000E-02 2.31E129 -41.86 45850.0/ PLOG/1.000E-01 2.42E28 -5.99 30540.0/ PLOG/3.160E-01 8.69E-50 16.63 -3900.0/ PLOG/1.000E00 1.19E-39 13.61 -1317.0/ PLOG/3.160E00 8.80E86 -23.08 61010.0/ PLOG/1.000E01 1.27E03 1.44 18660.0/ PLOG/3.160E01 1.97E17 -2.23 28590.0/ DUPLICATE !PLOG/1.000E02 -1.07E04 1.33 15620.0/ !PLOG/1.000E02 1.16E-07 4.81 12010.0/ ! suspecious rate constants at 100 atm! ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! CH2CHOO=CO2+CH3 6.03E-03 3.46 17420.0 PLOG/1.000E-02 5.09E33 -7.95 31290.0/ PLOG/1.000E-01 1.21E118 -33.13 73790.0/ PLOG/3.160E-01 8.56E32 -7.21 33550.0/ PLOG/1.000E00 3.27E33 -7.22 34990.0/ PLOG/3.160E00 3.49E-79 25.01 -21020.0/ PLOG/1.000E01 8.16E32 -6.76 37270.0/ PLOG/3.160E01 7.01E37 -8.06 42200.0/ DUPLICATE CH2CHOO=CO2+CH3 6.03E-03 3.46 17420.0 PLOG/1.000E-02 4.20E122 -39.75 43640.0/ PLOG/1.000E-01 1.96E29 -6.29 30920.0/ PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ PLOG/1.000E00 1.76E-47 15.85 -5283.0/ PLOG/3.160E00 3.82E32 -6.80 35690.0/ PLOG/1.000E01 4.62E00 2.10 17170.0/ PLOG/3.160E01 3.49E14 -1.58 26470.0/ DUPLICATE !PLOG/1.000E02 -2.51E03 1.41 14420.0/ !PLOG/1.000E02 4.05E-09 5.14 10480.0/ ! suspecious rate constants at 100 atm! ! Goldsmith et al., 2015, J. Phys. Chem. A 2015, 119, 7766-7779 (DOI: 10.1021/acs.jpca.5b01088) ! ------ ------ ------ ! CH2CHOO+H=CH2CHO+OH 9.6E13 0.000 0 ! ! est CH3OO+H=CH3O+OH ! ------ ------ ------ ! CH2CHOO+O=CH2CHO+O2 1.6E13 0.000 -145 ! ! est CH3OO+O=CH3O+O2 ! ------ ------ ------ ! CH2CHOO+OH=CH2CHOH+O2 2.0E15 -0.600 0 ! ! est CH3OO+OH=CH3OH+O2 ! ------ ------ ------ ! CH2CHOO+OH=CH2CHO+HO2 4.0E11 0.600 0 ! ! est H3OO+OH=CH3O+HO2 ! ------ ------ ------ ! CH2CHOO+HO2=CH2CHOOH+O2 4.5E11 0.000 -1391 ! ! est CH3CH2OO+HO2 ! ------ ------ ------ ! CH2CHOO+CO=CH2CHO+CO2 1.6E05 2.180 17940 ! ! est CH3OO+CO=CH3O+CO2 ! ------ ------ ------ ! CH2CHOO+CH3=CH2CHO+CH3O 5.1E12 0.000 -1411 ! ! est CH3OO+CH3=CH3O+CH3O ! ------ ------ ------ ! CH2CHOO+CH4=CH2CHOOH+CH3 4.7E04 2.500 21000 ! ! est CH4+HO2=CH3+H2O2 ! ------ ------ ------ ! CH2CHOO+CH3OH=CH2CHOOH+CH2OH 4.0E13 0.000 19400 ! ! est CH3OO+CH3OH=CH3OOH+CH2OH ! ------ ------ ------ ! ! CH2CHOO+CH2O=CH2CHOOH+HCO 4.1E04 2.500 10206 ! est CH3OO+CH2O ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) CH2CHOO+CH2O=CH2CHOOH+HCO 6.019E15 -0.724 19412.6 DUPLICATE CH2CHOO+CH2O=CH2CHOOH+HCO 1.071E08 1.371 11078.0 DUPLICATE CH2CHOO+CH2O=CH2CHOOH+H+CO 2.454E14 0.027 30133.3 ! ------ ------ ------ ! CH2CHOO+C2H6=CH2CHOOH+C2H5 8.6E00 3.760 17200 ! est CH3CH2OO+C2H6 ! ------ ------ ------ ! ! <<===== OCHCHO =====>> OCHCHO=CH2O+CO 8.0E55 -12.600 76713 !1.0 bar, 800 K < T < 2500 K PLOG/ 0.009869 4.2E53 -12.500 70845/ PLOG/ 0.04935 5.1E54 -12.600 73012/ PLOG/ 0.09869 1.0E55 -12.600 73877/ PLOG/ 0.4935 4.5E55 -12.600 75869/ PLOG/ 0.9869 8.0E55 -12.600 76713/ PLOG/ 4.935 1.1E56 -12.200 77643/ PLOG/ 9.869 5.5E56 -12.600 79964/ ! Friedrichs G. Colberg M. Dammeier J. Bentz T. Olzmann M. Phys. Chem. Chem. Phys. 10 (2008) 6520-6533. ! ------ ------ ------ ! OCHCHO=HCOH+CO 2.6E57 -13.200 79754 ! 1.0 bar, 800 K < T < 2500 K PLOG/ 0.009869 8.4E52 -12.600 72393/ PLOG/ 0.04935 8.3E54 -12.900 75113/ PLOG/ 0.09869 4.4E55 -13.000 76257/ PLOG/ 0.4935 1.3E57 -13.200 78851/ PLOG/ 0.9869 2.6E57 -13.200 79754/ PLOG/ 4.935 1.0E57 -12.900 81161/ PLOG/ 9.869 5.7E59 -13.300 83539/ ! Friedrichs G. Colberg M. Dammeier J. Bentz T. Olzmann M. Phys. Chem. Chem. Phys. 10 (2008) 6520-6533. ! ------ ------ ------ ! OCHCHO=CO+CO+H2 6.1E57 -13.100 80147 ! 1.0 bar, 800 K < T < 2500 K PLOG/ 0.009869 6.0E51 -12.100 71854/ PLOG/ 0.04935 1.4E54 -12.500 74751/ PLOG/ 0.09869 1.8E55 -12.700 76137/ PLOG/ 0.4935 1.3E57 -13.000 78972/ PLOG/ 0.9869 6.1E57 -13.100 80147/ PLOG/ 4.935 5.8E57 -12.900 81871/ PLOG/ 9.869 3.4E59 -13.300 84294/ ! Friedrichs G. Colberg M. Dammeier J. Bentz T. Olzmann M. Phys. Chem. Chem. Phys. 10 (2008) 6520-6533. ! ------ ------ ------ ! OCHCHO=HCO+HCO 1.9E57 -12.800 84321 ! 1.0 bar, 800 K < T < 2500 K PLOG/ 0.009869 1.0E42 -9.700 73534/ PLOG/ 0.04935 6.0E48 -11.100 77462/ PLOG/ 0.09869 1.7E51 -11.600 79111/ PLOG/ 0.4935 5.3E55 -12.500 82774/ PLOG/ 0.9869 1.9E57 -12.800 84321/ PLOG/ 4.935 2.2E59 -13.100 87258/ PLOG/ 9.869 3.0E60 -13.300 88993/ ! Friedrichs G. Colberg M. Dammeier J. Bentz T. Olzmann M. Phys. Chem. Chem. Phys. 10 (2008) 6520-6533. ! ------ ------ ------ ! ! OCHCHO+H=CH2O+HCO 5.4E13 0.000 4300 ! ! Colberg, M., Friedrichs, G. J. Phys. Chem. A 110 (2006) 160-170. ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) OCHCHO+H=CH2O+HCO 1.880E72 -20.326 16113.7 DUPLICATE OCHCHO+H=CH2O+HCO 2.078E17 -1.083 5849.7 DUPLICATE OCHCHO+H=CH2O+H+CO 3.232E23 -2.473 24227.3 ! ------ ------ ------ ! OCHCHO+O=OCHCO+OH 4.2E11 0.570 2760 ! ! est CH2O+O ! ------ ------ ------ ! OCHCHO+OH=OCHCO+H2O 4.0E06 2.000 -1630 ! ! Feierabend, K.J., Zhu, L., Talukdar, R.K., Burkholder, J.B. J. Phys. Chem. A 112 (2008) 73-82. ! ------ ------ ------ ! OCHCHO+HO2=HOCHO+CO+OH 3.3E-4 3.995 300 ! ! da Silva, G. J. Phys. Chem. A 115 (2011) 191-197. ! ------ ------ ------ ! OCHCHO+HO2=OCHCO+H2O2 4.1E04 2.500 10206 ! ! est CH2O+HO2 ! ------ ------ ------ ! OCHCHO+O2=OCHCO+HO2 2.4E05 2.500 36461 ! ! est CH2O+O2 ! ------ ------ ------ ! ! OCHCO=HCO+CO 4.1E14 0.000 8765 ! 1.0 atm ! PLOG/ 0.01 3.8E12 0.000 8610/ ! PLOG/ 0.1 3.8E13 0.000 8665/ ! PLOG/ 1.0 4.1E14 0.000 8765/ ! ! kinf 1.1E14 0.133 10140 ! ! da Silva, G. Phys. Chem. Chem. Phys. 12 (2010) 6698-6705. ! Including prompt dissociation of HCO (following Labbe et al., J. Phys. Chem. Lett. 2016) OCHCO=HCO+CO 4.100E14 0.000 8765.0 PLOG/ 1.000E-02 8.312E22 -2.999 16703.9 / PLOG/ 1.000E-01 1.039E24 -3.015 17187.2 / PLOG/ 1.00 6.527E25 -3.233 18006.0 / PLOG/ 1.000E02 1.391E17 -0.802 11478.7 / DUPLICATE OCHCO=HCO+CO 4.100E14 0.000 8765.0 PLOG/ 1.000E-02 1.223E16 -1.179 9412.4 / PLOG/ 1.000E-01 1.068E17 -1.148 9500.9 / PLOG/ 1.00 1.075E18 -1.129 9639.9 / DUPLICATE OCHCO=H+CO+CO 2.454E24 -2.473 28692.3 PLOG/ 1.000E-02 7.988E21 -2.359 27419.6 / PLOG/ 1.000E-01 2.275E23 -2.473 28592.3 / PLOG/ 1.000E00 2.454E24 -2.473 28692.3 / PLOG/ 1.000E02 1.391E24 -2.419 30990.9 / ! ------ ------ ------ ! OCHCO+O2=CO+CO2+OH 3.3E14 0.000 2075 ! 1.0 atm PLOG/ 0.01 1.6E14 0.000 1540/ PLOG/ 0.1 1.1E14 0.000 1300/ PLOG/ 1.0 3.3E14 0.000 2075/ ! kinf 3.4E04 1.929 344 ! ! da Silva, G. Phys. Chem. Chem. Phys. 12 (2010) 6698-6705. ! ------ ------ ------ ! ! <<===== HOCHO =====>> CH2O+OH=HOCH2O 6.3E06 1.63 4282 ! Xu, et al., Int. J. Chem. Kinet. 38 (2006) 322–326: ! ------ ------ ------ ! HOCH2O=HOCHO+H 1.000E14 0.00 1.490E04 ! Z. Zhao, M. Chaos, A. Kazakov, F. L. Dryer, Int. J. Chem. Kinet. 40 (2008) 1–18. ! ------ ------ ------ ! HOCHO(+M)=CO+H2O(+M) 7.5E14 0.000 68710 ! LOW /4.1E15 0 52980/ ! ! J.-G. Chang, H.-T. Chen, S. Xu, M.C. Lin, J. Phys. Chem. A 111 (2007) 6789-6797. ! ------ ------ ------ ! HOCHO(+M)=CO2+H2(+M) 4.5E13 0.000 68240 ! LOW /1.7E15 0 51110/ ! ! J.-G. Chang, H.-T. Chen, S. Xu, M.C. Lin, J. Phys. Chem. A 111 (2007) 6789-6797. ! ------ ------ ------ ! HOCHO+H=HOCO+H2 2.3E02 3.272 4858 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCHO+H=OCHO+H2 4.2E05 2.255 14091 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! !HOCHO+H=HOCHOH 2.5E05 2.357 9783 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! !HOCHOH=HCO+H2O 2.0E11 0.449 41259 ! PM 11/2013 ! ------ ------ ------ ! HOCHO+O=HOCO+OH 5.1E01 3.422 4216 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCHO+O=OCHO+OH 1.7E05 2.103 9880 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCHO+OH=HOCO+H2O 7.8E-6 5.570 -2365 ! ! J.M. Anglada, J. Am. Chem. Soc. 126 (2004) 9809-9820. ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCHO+OH=OCHO+H2O 4.9E-5 4.910 -5067 ! ! J.M. Anglada, J. Am. Chem. Soc. 126 (2004) 9809-9820. ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCHO+HO2=HOCO+H2O2 4.7E-1 3.975 16787 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCHO+HO2=OCHO+H2O2 3.9E01 3.080 25206 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! HOCO+HO2=HOCHO+O2 4.0E11 0.000 0 ! ! H.G. Yu, G. Poggi, J.S. Francisco, J.T. Muckerman, J. Chem. Phys. 129 (2008) 214307. ! ------ ------ ------ ! HOCHO+O2=OCHO+HO2 3.0E13 0.000 63000 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! ! <<===== OCHO =====>> OCHO=CO2+H 1.0E10 0.000 0 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! OCHO+O2=CO2+HO2 5.0E13 0.000 0 ! ! P. Marshall, P. Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. ! ------ ------ ------ ! ! <<===== CH3C(O)OOH =====>> CH3C(O)OOH=CH3C(O)O+OH 5.0E14 0.000 40142 ! ! Sahetchian, K.A.; Rigny, R.; Tardieu de Maleissye, J.; Batt, L.; Anwar Khan, M.; Mathews, S., Proc. Combust. Inst. 24, 637-643, 1992. ! ------ ------ ------ ! CH3C(O)OOH+H=CH3C(O)OO+H2 5.4E10 0.000 1860 ! ! est ch3ooh+h ! ------ ------ ------ ! CH3C(O)OOH+O=CH3C(O)OO+OH 8.7E12 0.000 4750 ! ! est ch3ooh+o ! ------ ------ ------ ! CH3C(O)OOH+OH=CH3C(O)OO+H2O 1.1E12 0.000 -437 ! ! est ch3ooh+o ! ------ ------ ------ ! CH3C(O)OOH+HO2=CH3C(O)OO+H2O2 4.1E04 2.500 10206 ! ! est ch2o+ho2 ! ------ ------ ------ ! CH3C(O)OO+H=CH3C(O)O+OH 1.0E14 0.000 0 ! ! est ch3oo+h ! ------ ------ ------ ! CH3C(O)OO+O=CH3+CO2+O2 5.0E12 0.000 0 ! ! A. Miyoshi, H. Matsui, N. Washida, J. Phys. Chem. 1989, 93, 5813-5818. ! est ! ------ ------ ------ ! CH3C(O)OO+O=CH3O+CO+O2 1.5E13 0.000 0 ! ! A. Miyoshi, H. Matsui, N. Washida, J. Phys. Chem. 1989, 93, 5813-5818. ! est ! ------ ------ ------ ! CH3C(O)OO+OH=CH3C(O)O+HO2 4.0E11 0.600 0 ! ! est ch3oo+oh ! ------ ------ ------ ! CH3C(O)OO+HO2=CH3C(O)O+OH+O2 1.9E11 0.000 -1950 ! ! C.B.M. Gross, T.J. Dillon, G. Schuster, J. Lelieveld, J. N. Crowley, J. Phys. Chem. A 2014, 118, 974-985. ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 ! ------ ------ ------ ! CH3C(O)OO+HO2=CH3C(O)OOH+O2 1.2E11 0.000 -1950 ! ! C.B.M. Gross, T.J. Dillon, G. Schuster, J. Lelieveld, J. N. Crowley, J. Phys. Chem. A 2014, 118, 974-985. ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 ! ------ ------ ------ ! CH3C(O)OO+CH3OO=CH3C(O)O+CH3O+O2 1.1E12 0.000 -1000 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 ! ------ ------ ------ ! !CH3C(O)OO+CH3OO=CH3C(O)OH+CH2O+O2 1.2E11 0.000 -1000 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson, R.G. Hynes, M.E. Jenkin, M.J. Rossi, J. Troe, Atmos. Chem. Phys., 6, 3625-4055, 2006 ! ------ ------ ------ ! CH3CHO+CH3C(O)OO=CH3CO+CH3C(O)OOH 1.7E13 0.000 16293 ! ! est ch3cho+ho2 ! ------ ------ ------ ! CH3CHO+CH3C(O)OO=CH2CHO+CH3C(O)OOH 1.1E13 0.000 23248 ! ! est ch3cho+ho2 ! ------ ------ ------ ! CH3C(O)O=CH3+CO2 2.2E11 0.290 4579 ! ! Zhou, Y.Z.; Li, S.; Li, Q.S.; Zhang, S.W. J. Mol. Struct. Theochem 854, 40-45, 2008 ! ------ ------ ------ ! ! <<===== HOCH2CH2OO =====>> HOCH2CH2OO=CH2O+CH2O+OH 2.0E15 -2.030 15913.0 PLOG/ 1.30E-02 5.6E13 -1.900 14338.0/ PLOG/ 1.00E-01 2.2E14 -1.920 14870.0/ PLOG/ 1.00E00 2.0E15 -2.030 15913.0/ PLOG/ 1.00E01 5.0E16 -2.260 17552.0/ PLOG/ 1.00E02 3.8E18 -2.600 19972.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! ------ ------ ------ ! HOCH2CH2OO=CH2CHOH+HO2 1.4E10 -0.780 14836 PLOG/ 1.30E-02 2.0E09 -1.010 13160.0/ PLOG/ 1.00E-01 2.1E09 -0.810 13598.0/ PLOG/ 1.00E00 1.4E10 -0.780 14836.0/ PLOG/ 1.00E01 8.5E11 -1.010 17045.0/ PLOG/ 1.00E02 5.8E14 -1.510 20561.0/ ! Zador J Fernandes RX Georgievskii Y Meloni G Taatjes CA Miller JA Proc Combust Inst 2009 32 271-277 ! ------ ------ ------ ! HOCH2CH2OO+HO2=>CH2OOH+CH2OH+O2 2.5E11 0.000 -1490 ! GIM/GLA09 est CH3OO+HO2 ! ------ ------ ------ ! HOCH2CH2OO+CH2O=>CH2OOH+CH2OH+HCO 4.1E04 2.500 10206 ! GIM/GLA09 CH2O+HO2 ! ------ ------ ------ ! HOCH2CH2OO+C2H4=>CH2O+CH2OH+CH3CHO 2.2E12 0.000 17200 ! JIM/GLA08 est=C2H4+HO2 ! ! ! ***************************************************************************** ! ***************************************************************************** ! ! Chlorine subset * ! ***************************************************************************** ! ***************************************************************************** ! H+CL+M = HCL+M 2.0E23 -2.45 0 ! H2/2/ CL2/2/ N2/2/ ! Pelucchi et al.; based on Schading GN Roth P CF 99:467-474 1994 (reverse rate) ! CL+H2 = HCL+H 9.5E07 1.72 3060 ! ! Kumaran, S.S.; Lim, K.P.; Michael, J.V. ! Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K ! J. Chem. Phys. 101 9487-9498 1994 ! HCL+O = CL+OH 5.9E05 2.114 4024 ! ! T. Xie, J.M. Bowman, K.A. Peterson, and B. Ramachandran, J. Chem. Phys. 119:9601--9608, 2003 ! HCL+OH = CL+H2O 4.1E05 2.12 -1284 ! ! M.G. Bryukov, B. Dellinger, and V.D. Knyazev. J. Phys. Chem. A 110:936--943, 2006 ! CL+H2O2 = HCL+HO2 6.6E12 0.00 1950 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson Jr., R.G. Hynes, M.E. Jenkin, M.J. Rossi, ! and J. Troe. Atmos. Chem. Phys. 7:981--1191, 2007 ! CL+HO2 = HCL+O2 7.5E14 -0.63 0 ! ! M. Pelucchi, A. Frassoldati, T. Faravelli, B. Ruscic, P. Glarborg, “High-Temperature Chemistry of HCl and Cl2”, Combust. Flame 162 (2015) 2693-2704. ! CL+HO2 = CLO+OH 3.8E13 0.00 1133 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson Jr., R.G. Hynes, M.E. Jenkin, M.J. Rossi, ! and J. Troe. Atmos. Chem. Phys. 7:981--1191, 2007 ! CL+O3 = CLO+O2 1.5E13 0.00 417 ! ! Baulch DL Duxbury J Grant SJ Montague DC JPCRD 10, Suppl 1981 ! CL+CL+M = CL2+M 2.3E19 -1.50 0 ! H2/2/ CL2/6.9/ N2/2/ ! M. Pelucchi, A. Frassoldati, T. Faravelli, B. Ruscic, P. Glarborg, “High-Temperature Chemistry of HCl and Cl2”, Combust. Flame 162 (2015) 2693-2704. ! CL2+H = HCL+CL 8.6E13 0.00 1172 ! ! Baulch DL Duxbury J Grant SJ Montague DC JPCRD 10, Suppl 1981 ! CL2+O = CL+CLO 4.5E12 0.00 3279 ! ! P.H. Wine, J.M. Nicovich, and A.R. Ravishankara. J. Phys. Chem. 89:3914, 1985 ! CL2+OH = HOCL+CL 2.2E08 1.35 1480 ! ! M.G. Bryukov, B. Dellinger, and V.D. Knyazev. J. Phys. Chem. A 110:936–943, 2006 ! CL+OH+M = HOCL+M 1.2E19 -1.430 0 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! rv ! HOCL = CLO+H 8.1E14 -2.09 93690 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! HOCL+H = CLO+H2 6.1E07 1.96 421 ! ! Z.F. Xu and M.C. Lin. J. Phys. Chem. A, 113:8811–8817, 2009 ! HOCL+O = CLO+OH 3.3E03 2.90 1592 ! ! Z.F. Xu and M.C. Lin. J. Phys. Chem. A, 113:8811–8817, 2009 ! HOCL+OH = CLO+H2O 1.3E00 3.61 -2684 ! ! Z.F. Xu and M.C. Lin. J. Phys. Chem. A, 113:8811–8817, 2009 ! HOCL+HO2 = CLO+H2O2 8.8E-7 5.35 6978 ! ! Z.F. Xu and M.C. Lin. J. Phys. Chem. A, 113:8811–8817, 2009 ! HOCL+CL = HCL+CLO 3.5E-1 4.07 -337 ! ! L. Wang, J. Liu, Z. Li, X. Huang, and C. Sun. J. Phys. Chem. A 107:4921–4928, 2003 ! CLO+H = CL+OH 3.8E13 0.00 0 ! ! S.J. Wategaonkar and D.W. Setser. J. Chem. Phys., 90:6223–6233, 1989 ! CLO+H = HCL+O 8.4E12 0.00 0 ! ! S.J. Wategaonkar and D.W. Setser. J. Chem. Phys., 90:6223–6233, 1989 ! CLO+O = CL+O2 1.5E13 0.00 -219 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson Jr., R.G. Hynes, M.E. Jenkin, M.J. Rossi, ! and J. Troe. Atmos. Chem. Phys. 7:981--1191, 2007 ! CLO+OH = HCL+O2 3.5E05 1.67 -3827 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+HO2 = HOCL+O2 7.8E03 2.37 5111 ! DUPLICATE ! CLO+HO2 = HOCL+O2 8.4E02 2.26 -449 ! DUPLICATE ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+HO2 = HCL+O3 4.6E03 2.05 1699 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+HO2 = CLOO+OH 4.6E05 1.80 2116 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+HO2 = OCLO+OH 1.3E03 2.32 5099 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 !OCLO+OH = CLO+HO2 7.4E01 2.75 3342 ! !! R.S. Zhu and M.C. Lin. J. Chem. Phys., 119:2075–2082, 2003 ! CLO+CLO = CL2+O2 6.6E10 0.66 3759 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+CLO = CL+CLOO 8.2E10 0.77 4308 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+CLO = CL+OCLO 3.8E13 0.005 5754 ! ! R.S. Zhu and M.C. Lin. Comput. Theor. Chem., 965:328–339, 2011 ! CLO+O(+M) = OCLO(+M) 2.6E13 -0.03 -85 ! LOW /3.1E27 -4.10 835/ ! R.S. Zhu and M.C. Lin. J. Chem. Phys., 119:2075–2082, 2003 ! OCLO(+M) = CL+O2(+M) 1.1E16 -0.280 58756 ! LOW /9.9E-24 11.00 33100/ ! R.S. Zhu and M.C. Lin. J. Chem. Phys., 119:2075–2082, 2003 ! OCLO+H = CLO+OH 4.7E13 0.00 0 ! ! S.J. Wategaonkar and D.W. Setser. J. Chem. Phys., 90:251–264, 1989 ! OCLO+O = CLO+O2 5.2E07 1.45 876 ! ! R.S. Zhu and M.C. Lin. J. Phys. Chem. A, 106:8386–8390, 2002 ! OCLO+OH = HOCL+O2 3.3E04 2.07 -4102 ! ! Z.F. Xu, R.S. Zhu, and M.C. Lin. J. Phys. Chem. A, 107:1040–1049, 2003 ! OCLO+CLO = CLOO+CLO 6.0E01 2.80 155 ! ! R.S. Zhu and M.C. Lin. J. Chem. Phys. 118:8645-8655, 2003 ! CL+O2(+M) = CLOO(+M) 1.0E14 0.00 0 ! LOW /6.0E28 -5.34 1341/ ! R.S. Zhu and M.C. Lin. J. Chem. Phys., 119:2075–2082, 2003! ! CLOO+H = CLO+OH 3.4E13 0.00 0 ! ! Baulch DL Duxbury J Grant SJ Montague DC JPCRD 10, Suppl 1981 ! CLOO+O = CLO+O2 1.5E12 0.00 1910 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson Jr., R.G. Hynes, M.E. Jenkin, M.J. Rossi, ! and J. Troe. Atmos. Chem. Phys. 7:981--1191, 2007 ! CLOO+OH = HOCL+O2 2.0E12 0.00 0 ! ! M. Pelucchi, A. Frassoldati, T. Faravelli, B. Ruscic, P. Glarborg, “High-Temperature Chemistry of HCl and Cl2”, Combust. Flame 162 (2015) 2693-2704 est ! CLOO+CL = CL2+O2 1.3E14 0.00 0 ! ! R.L. Mauldin III, J.B. Burkholder, and A.R. Ravishankara. J. Phys. Chem., 96:2582–2588, 1992 ! CH2O+CL = HCO+HCL 4.9E13 0.00 68 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., J.A. Kerr, M.J. Rossi, and J. Troe. ! J. Phys. Chem. Ref. Data, 26:521–1009, 1997 ! CH2O+CLO = HCO+HOCL 7.2E10 0.79 5961 ! ! Y. Tian, W.-M. Wei, Z.-M. Tian, H.-Y. Yang, T.-J. He, F.-C. Liu, and D.-M. Chen. ! J. Phys. Chem. A, 110:11145–11150, 2006 ! HCO+CL = CO+HCL 1.0E14 0.00 0 ! ! W.D. Chang, S.B. Karra, and S.M. Senkan. Combust. Flame, 69:113, 1987 (est) ! HCO+CL2 = CLCHO+CL 3.8E12 0.00 72 ! ! R.S. Timonen, E. Ratajczak, and D. Gutman. J. Phys. Chem., 92:651-655, 1988 ! HCO+CLO = CO+HOCL 3.2E13 0.00 0 ! ! Check Roesler et al., 1992 (CST) ! CO+CLO = CL+CO2 2.4E05 2.02 10500 ! ! F. Louis, C.A. Gonzales, and J.-P. Sawersyn. J. Phys. Chem. A, 107:9931–9936, 2003 ! ! CH4+CL=CH3+HCL 3.4E05 2.49 1210 ! ! M.G. Bryukov, I.R. Slagle and V.D. Knyazev J. Phys. Chem. A 106:10532-10542, 2002 ! CH2+HCL=CH3+CL 1.7E12 0.00 866 ! ! Goldbach, A.; Temps, F.; Wagner, H.Gg. ! Kinetics of the reactions of CH2(X3B1) with HCl and HBr ! Ber. Bunsenges. Phys. Chem. 94 1367-1371 1990 ! ! CH3+CL(+M)=CH3CL(+M) 4.2E13 0.05 37 ! LOW/8.2E32 -4.67 1680/ TROE/0.379 1E-30 1E30/ ! evaluated at 1100 K ! Parker, J. K.; Payne, W. A.; Cody, R. J.; Nesbitt, F. L.; Stief, L. J.; Klippenstein, S. J.; Harding, L. B. J. ! Direct Measurement and Theoretical Calculation of the Rate Coefficient for Cl + CH3 in the Range from T = 202-298 K ! Phys. Chem. A 2007, 111, 1015. ! Jasper, A.W.; Klippenstein, S.J.; Harding, L.B. ! The Effect of Spin-Orbit Splitting on the Association Kinetics of Barrier less Halogen Atom-Hydrocarbon Radical Reactions ! J Phys Chem A 2010, 114, 5759-5768 ! CH3CL=CH2+HCL 8.5E27 -5.15 109700 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL+H=CH3CL 3.0E25 -4.47 3490 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CH3CL+H=CH3+HCL 8.1E07 1.73 7462 ! ! M.G. Bryukov, I.R. Slagle and V.D. Knysazev J. Phys. Chem. 105:3107-3122; 2001 ! CH3CL+H=CH2CL+H2 2.8E05 2.59 7645 ! ! M.G. Bryukov, I.R. Slagle and V.D. Knysazev J. Phys. Chem. 105:3107-3122; 2001 ! CH3CL+O=CH2CL+OH 1.6E13 0.31 11188 ! ! T. Ko, A. Fontijn, K.P. Lim and J.V Michael Symp. Int. Combust. Proc. 24:735-742, 1992. ! CH3CL+OH=CH2CL+H2O 1.8E10 0.89 2881 ! # ! P.H. Taylor, Z. Jiang and B. Dellinger Int. J. Chem. Kinet. 25: 9-23, 1993 ! CH3CL+HO2=H2O2+CH2CL 1.0E13 0.0 21660 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH3CL+O2=HO2+CH2CL 2.0E13 0.0 54000 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL+CH4=CH3CL+CH3 1.3E-7 5.406 2466 ! #v7 ! Fit to data from Ramazami (2013) for CH3+CH4 !CH3CL+CH3=CH4+CH2CL 1.3E12 0.0 11600 ! #v5 ! Macken, K.V.; Sidebottom, H.W. ! The reactions of methyl radicals with chloromethanes ! Int. J. Chem. Kinet. 11 1979 511 ! CH3CL+C2H3=CH2CL+C2H4 6.0E00 3.535 4034 ! #vs6 ! pm 2017/8 ! CH3CL+CL=HCL+CH2CL 2.4E10 0.92 1580 ! ! M.G. Bryukov, I.R. Slagle and V.D. Knysazev J. Phys. Chem. 106:10532-10542; 2002 ! CH2CL+CL2=CH2CL2+CL 4.6E07 1.45 84 ! ! J.A Seetula J. Chem. Soc Farad. Trans 94:3541-3567 ! CH3CL+CLO=CH2CL+HOCL 3.0E11 0.0 10700 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! ! CH2CL+H=CH3+CL 5.1E14 -0.22 310 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CH2CL+H=CH2+HCL 9.5E04 1.91 2600 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CH2CL+O=CH2O+CL 5.6E13 -0.13 710 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 CH2CL+O=CH2CLO 1.3E15 -1.98 1100 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL+OH=CH2O+HCL 1.2E22 -2.72 3860 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 CH2CL+OH=CH3O+CL 2.0E12 0.29 3270 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL+O2=CLCHO+OH 4.9E01 2.723 9430 ! #v8 ! pm 2017/9 ! CH2CL+CH3=C2H5CL 3.3E40 -8.49 10590 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 CH2CL+CH3=C2H4+HCL 2.4E13 0.00 -181 ! # ! A.A. Shestov, K.V. Popov, V.D. Knyazev ! Kinetics of the CH2Cl + CH3 and CHCl2 + CH3 Radical-Radical Reactions ! J. Phys. Chem. A 2005, 109, 6249-6254 ! CH2CL+CH3=C2H5+CL 9.3E19 -2.07 10130 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL+CH2O=CH3CL+HCO 2.0E11 0.0 6000 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL+CLO=CLCHO+HCL 4.1E19 -2.22 2360 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 !CH2CL+CLO=CH2CLO+CL 4.2E12 0.07 11100 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! rv too fast! ! CH2CL+CH2CL=C2H3CL+HCL 2.1E15 -0.85 0 ! #vs6 (products) ! P.B Roussel, P.D. Lightfoot, F. caralp, V. Catorie, R. Lesclaux and W. Forst ! J. Chem. Soc. Faraday Trans. 87:2367 - 2377, 1991 !CH2CL+CH2CL=CH2CLCH2+CL 9.3E29 -4.95 14070 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 !CH2CL+CH2CL=C2H3CL+HCL 3.8E35 -6.73 13160 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! ! CH2CLO=HCO+HCL 7.7E09 0.00 9545 ! # ! Wu, F.; Carr, R.W. ! Kinetics of CH2ClO Radical Reactions with O2 and NO, and the Unimolecular Elimination of HCl ! J. Phys. Chem. A 105 1423-1432 2001 ! CH2CLO+O2=CLCHO+HO2 1.2E12 0.00 1856 ! # ! Wu, F.; Carr, R.W. ! Kinetics of CH2ClO Radical Reactions with O2 and NO, and the Unimolecular Elimination of HCl ! J. Phys. Chem. A 105 1423-1432 2001 ! ! CLCHO=HCO+CL 8.9E29 -5.15 92920 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication CLCHO=CO+HCL 1.1E30 -5.19 92960 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CLCHO+H=CLCO+H2 9.9E05 2.250 3861 ! ! Q.S. Li and Q. Luo. J. Phys. Chem. A, 107:10435–10440, 2003 CLCHO+H=HCO+HCL 1.1E06 2.120 6905 ! ! Q.S. Li and Q. Luo. J. Phys. Chem. A, 107:10435–10440, 2003 CLCHO+H=CH2O+CL 7.0E14 -0.58 6360 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CLCHO+O=CLCO+OH 4.2E11 0.570 2760 ! ! est ch2o+o ! CLCHO+OH = CLCO+H2O 2.2E13 0.00 2822 ! ! J.S. Francisco. J. Chem. Phys., 96:7597–7602, 1992 ! CLCHO+O2=CLCO+HO2 4.5E12 0.0 41800 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CLCHO+CL=CLCO+HCL 7.2E13 0.0 1620 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., J.A. Kerr, M.J. Rossi, and J. Troe. ! J. Phys. Chem. Ref. Data, 26:521–1009, 1997 ! CLCHO+CLO=CLCO+HOCL 1.0E13 0.0 500 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CLCHO+CH3=CLCO+CH4 2.5E13 0.0 6000 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication CLCHO+CH3=HCO+CH3CL 1.5E13 0.0 8800 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! ! CL+CO+M = CLCO+M 1.2E24 -3.80 0 ! ! R. Atkinson, D.L. Baulch, R.A. Cox, J.N. Crowley, R.F. Hampson Jr., R.G. Hynes, M.E. Jenkin, M.J. Rossi, ! and J. Troe. Atmos. Chem. Phys. 7:981--1191, 2007 ! CLCO+H = CO+HCL 1.0E14 0.00 0 ! ! R.B. Barat, J. Longwell, A. Sarofim, and J.W. Bozzelli. Combust. Sci. Technol., 74:361, 1990 ! CLCO+O=CO+CLO 1.0E14 0.00 0 ! ! W.D. Chang, S.B. Karra, and S.M. Senkan. Combust. Flame, 69:113, 1987 (est) CLCO+O=CO2+CL 1.0E13 0.00 0 ! ! W.D. Chang, S.B. Karra, and S.M. Senkan. Combust. Flame, 69:113, 1987 (est) ! CLCO+OH = CO+HOCL 3.3E12 0.00 0 ! ! R.B. Barat, J. Longwell, A. Sarofim, and J.W. Bozzelli. Combust. Sci. Technol., 74:361, 1990 ! CLCO+O2 = CO2+CLO 7.9E10 0.00 3300 ! ! ROEDRY92 ! CLCO+CL = CO+CL2 6.6E13 0.00 1400 ! ! T.C. Clarke, M.A.A. Clyne, and D.H. Stedman. Trans. Faraday Soc., 62:3354–3365, 1966 ! ! C2H6+CL=C2H5+HCL 4.4E11 0.70 -233 ! ! M.G. Bryukov, I.R. Slagle and V.D. Knyazev J. Phys. Chem. A 107:6565-6573, 2003 ! C2H5+CL=C2H4+HCL 1.8E14 0.0 0 ! # ! Seakins, P.W.; Woodbridge, E.L.; Leone, S.R. ! A laser flash photolysis, time-resolved Fourier transform infrared emission study of the reaction Cl + C2H5 ->? HCl(v) + C2H4 ! J. Phys. Chem. 97 5633-5642 1993 ! C2H3+HCL=C2H4+CL 4.0E11 0.0 -670 ! # ! Russell, J.J.; Senkan, S.M.; Seetula, J.A.; Gutman, D. ! Kinetics and thermochemistry of C2H3 and CH2CCl radicals: Study of the C2H3 + HCl = C2H4 + Cl and CH2CCl + HCl = C2H3Cl + Cl reactions ! J. Phys. Chem. 93 5184-5188 1989 CH3CHO+CL=CH3CO+HCL 5.0E13 0.0 0 ! # ! Seakins, P.W.; Orlando, J.J.; Tyndall, G.S. ! Rate coefficients and production of vibrationally excited HCl from the reactions of chlorine atoms with methanol, ethanol, acetaldehyde and formaldehyde ! Phys. Chem. Chem. Phys. 6 2224-2229 2004 ! CH3CO+CL=CH2CO+HCL 1.1E14 0.0 0 ! # ! Maricq, M.M.; Ball, J.C.; Straccia, A.M.; Szente, J.J. ! A diode laser study of the Cl + CH3CO reaction ! Int. J. Chem. Kinet. 29 421-429 1997 ! !CH2CO+CL=CH2CL+CO 1.5E14 0.0 0 ! ### vs9: deleted; must be too fast ! Maricq, M.M.; Ball, J.C.; Straccia, A.M.; Szente, J.J. ! A diode laser study of the Cl + CH3CO reaction ! Int. J. Chem. Kinet. 29 421-429 1997 ! ! !CH2CL2(+M)=CHCL+HCL(+M) 3.1E14 0.00 75700 ! # !LOW / 1.3E16 0.0 57600 ! Lim, K.P.; Michael, J.V. ! Thermal decomposition of CH2Cl2 ! Symp. Int. Combust. Proc. 25 809-816 1994 ! No subset included for CHCL reactions ! CH2CL2(+M)=CH2CL+CL(+M) 1.3E16 0.00 77500 ! # LOW / 4.0E15 0.0 56400 / ! Lim, K.P.; Michael, J.V. ! Thermal decomposition of CH2Cl2 ! Symp. Int. Combust. Proc. 25 809-816 1994 ! CH2CL2+H=CH2CL+HCL 8.3E07 1.79 5884 ! ! M.G. Bryukov, I.R. Slagle and Knysazev V.D. ! Kinetics of Reactions of H Atoms with Methane and Chlorinated Methanes ! J. Phys. Chem. 105:3107-3122; 2001 ! CH2CL2+H=CHCL2+H2 9.2E04 2.66 6091 ! ! M.G. Bryukov, I.R. Slagle and Knysazev V.D. ! Kinetics of Reactions of H Atoms with Methane and Chlorinated Methanes ! J. Phys. Chem. 105:3107-3122; 2001 ! CH2CL2+O=CHCL2+OH 6.6E06 1.99 5683 ! ! M. C. Su, K.P. Lim, J.V. Michael, J. Hranisavljevic, Y.M- Xun, A. Fontijn. ! Kinetics studies of the O(3P) + CH2Cl2 and CHCl3 reactions over the 468-1355 and 499-1090 K ! J. Phys. Chem 98:8411-8418; 1994 (recommended by senkan) ! CH2CL2+OH=CHCL2+H2O 6.0E07 1.66 1033 ! ! N. Cohen and K.R. Westberg ! Chemical kinetic data sheets for high-temperature reactions. Part II ! J. Phys. Chem. Ref. Data 20: 1211-1311; 1991 ! CH2CL2+HO2=CHCL2+H2O2 6.7E12 0.0 18270 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! CH2CL2+O2=CHCL2+HO2 1.4E13 0 49800 ! ! Ho, W.; Barat, R. B.; Bozzelli, J. W. ! Thermal reaction of CH2CL2 in H2/O2 mixtures: implications for chlorine inhibition of CO conversion to CO2 ! Combust. Flame 1992, 88, 265-295. ! CH2CL2+CL=CHCL2+HCL 8.9E07 1.58 715 ! ! M.G. Bryukov, I.R. Slagle and V.D. Knysazev ! Kinetics of Reactions of Cl Atoms with Methane and Chlorinated Methanes ! J. Phys. Chem. 106:10532-10542; 2002 ! CH2CL2+CH3=CH3CL+CH2CL 1.4E11 0.0 4900 ! ! H. Wang, T.O. Hahn, C.J. Sung and C.K. Law, Detailed Oxidation Kinetics and Flame Inhbition Effects of Chloromethane, Combust. Flame 105:291-307, 1996: ! Bozzelli 94 personal communication ! CH2CL2+CH3=CHCL2+CH4 6.8E10 0.0 7200 ! ! J.A. Kerr and S.J. Moss ! Handbook of Bimolecular and thermolecular gas reaction vol 1 and 2 CRC press inc. 1981 ! ! CHCL2+H=CH2CL+CL 1.3E14 -0.03 570 ! ! Ho, W.; Barat, R. B.; Bozzelli, J. W. ! Thermal reaction of CH2CL2 in H2/O2 mixtures: implications for chlorine inhibition of CO conversion to CO2 ! Combust. Flame 1992, 88, 265-295. ! CHCL2+H=CH2CL2 4.8E26 -4.820 3810 ! ! Ho, W.; Barat, R. B.; Bozzelli, J. W. ! Thermal reaction of CH2CL2 in H2/O2 mixtures: implications for chlorine inhibition of CO conversion to CO2 ! Combust. Flame 1992, 88, 265-295. ! CHCL2+O=CO+HCL+CL 7.7E13 0.00 407 ! ! Hold, M.; Hoyermann, K.; Morozov, I.; Zeuch, T. ! CH2Cl and CHCl2 Radical Chemistry: The Formation by the Reactions CH3Cl + F and CH2Cl2 + F ! and the Destruction by the Reactions CH2Cl + O and CHCl2 + O ! Z. Phys. Chem. 223 409-426 2009 ! !CHCL2+CL2=CHCL3+CL 7.8E03 2.5 -72 ! # ! J.A. Seetula J. Chem. Soc. Farad. Trans. 94:3561-3567 ! No subset included for CHCL3 ! CHCL2+CH3=C2H3CL+HCL 1.0E13 0.00 -713 ! # ! A.A. Shestov, K.V. Popov, V.D. Knyazev ! Kinetics of the CH2Cl + CH3 and CHCl2 + CH3 Radical-Radical Reactions ! J. Phys. Chem. A 2005, 109, 6249-6254 ! ! CH2CLCH2CL=C2H3CL+HCL 4.2E13 0.0 56300 ! # ! Mousavipour, S.H.; Saheb, V.; Pirhadi, F.; Dehbozorgi, M.R. ! Experimental and theoretical study on the kinetics and mechanism of thermal decomposition of 1,2-dichloroethane ! J. Iran. Chem. Soc. 4 279-298 2007 ! CH2CLCH2CL=CH2CLCH2+CL 6.2E15 0.0 78000 ! # ! Mousavipour, S.H.; Saheb, V.; Pirhadi, F.; Dehbozorgi, M.R. ! Experimental and theoretical study on the kinetics and mechanism of thermal decomposition of 1,2-dichloroethane ! J. Iran. Chem. Soc. 4 279-298 2007 ! CH2CLCH2CL+H=CH2CLCH2+HCL 8.7E13 0.0 8525 ! # ! Bryukov, M.G.; Slagle, I.R.; Knyazev, V.D. Kinetics of Reactions of H Atoms with Ethane and Chlorinated Ethanes ! J. Phys. Chem. A 105 6900-6909 2001 ! CH2CLCH2CL+O=CLCH2CHCL+OH 5.0E12 0.0 4968 ! # ! Herron, J.T. Evaluated chemical kinetic data for the reactions of atomic oxygen O(3P) with saturated organic compounds in the gas phase ! J. Phys. Chem. Ref. Data 17 967 1988 ! CH2CLCH2CL+OH=CLCH2CHCL+H2O 8.2E09 1.0 1639 ! # ! Taylor, P.H.; McCarron, S.; Dellinger, B. Title: Investigation of 1,2-dichloroethane-hydroxyl kinetics over an extended temperature range: effect of chlorine substitution ! Chem. Phys. Lett. 177 27-32 1991 ! CH2CLCH2CL+O2=CLCH2CHCL+HO2 6.8E06 2.0 45026 ! ! Polimi ! CH2CLCH2CL+CL=CLCH2CHCL+HCL 3.0E13 0.0 2166 ! # ! Tschuikow-Roux, E.; Faraji, F.; Niedzielski, J. ! Rate constants and kinetic isotope effects for hydrogen/deuterium abstraction by chlorine atoms from the chloromethyl group in CH2ClCH2Cl, CD2ClCD2Cl, CH2ClCHCl2, and CH2ClCDCl2 ! Int. J. Chem. Kinet. 18 513 - 527 1986 ! CH2CLCH2CL+CH3=CLCH2CHCL+CH4 2.0E04 2.0 8520 ! ! Polimi ! ! CLCH2CHCL=C2H3CL+CL 6.5E13 0.0 19800 ! # ! Wolfrum, J. Laser induced chemical reactions in combustion and industrial processes ! Laser Chem. 6 125 1986 ! ! C2H5CL=C2H4+HCL 4.5E10 1.05 57700 ! # ! Ahubelem, N; Altarawneh, M.; Dlugogorski, B. Z. ! Dehydrohalogenation of ethyl halides ! Tetrahedron Lett. 55 4860-4868 2014 ! C2H5CL+H=C2H5+HCL 4.0E08 1.46 8110 ! ! Sheng, L.; Li, Z.S.; Liu, J.Y.; Xiao, J.F.; Sun, C.C. ! Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl ! J. Comput. Chem. 25 72-82 2004 C2H5CL+H=CH3CHCL+H2 6.6E05 2.38 5410 ! # ! Sheng, L.; Li, Z.S.; Liu, J.Y.; Xiao, J.F.; Sun, C.C. ! Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl ! J. Comput. Chem. 25 72-82 2004 C2H5CL+H=CH2CLCH2+H2 1.3E04 2.90 6900 ! # ! Sheng, L.; Li, Z.S.; Liu, J.Y.; Xiao, J.F.; Sun, C.C. ! Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl ! J. Comput. Chem. 25 72-82 2004 ! C2H5CL+O=CH3CHCL+OH 3.6E13 0.00 6617 ! # (assume 75%) ! Herron, J.T. ! Evaluated chemical kinetic data for the reactions of atomic oxygen O(3P) with saturated organic compounds in the gas phase ! J. Phys. Chem. Ref. Data 17 967 1988 C2H5CL+O=CH2CLCH2+OH 1.2E13 0.00 6617 ! # (assume 25%) ! Herron, J.T. ! Evaluated chemical kinetic data for the reactions of atomic oxygen O(3P) with saturated organic compounds in the gas phase ! J. Phys. Chem. Ref. Data 17 967 1988 ! C2H5CL+OH=CH3CHCL+H2O 5.2E04 2.60 -219 ! # (assume 75%) ! Cohen, N.; Westberg, K.R. ! Chemical kinetic data sheets for high-temperature reactions. Part II ! J. Phys. Chem. Ref. Data 20 1211-1311 1991 C2H5CL+OH=CH2CLCH2+H2O 1.7E04 2.60 -219 ! # (assume 25%) ! Cohen, N.; Westberg, K.R. ! Chemical kinetic data sheets for high-temperature reactions. Part II ! J. Phys. Chem. Ref. Data 20 1211-1311 1991 ! C2H5CL+CL=CH3CHCL+HCL 1.7E13 0.0 904 ! # ! Bryukov, M.G.; Slagle, I.R.; Knyazev, V.D. ! Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane ! J. Phys. Chem. A 107 6565-6573 2003 C2H5CL+CL=CH2CLCH2+HCL 1.2E13 0.0 1568 ! # ! Bryukov, M.G.; Slagle, I.R.; Knyazev, V.D. ! Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane ! J. Phys. Chem. A 107 6565-6573 2003 ! ! C2H3CL+H=CH3CHCL 2.0E10 0.86 149 ! # ! Knyazev, V.D.; Bencsura, A.; Dubinsky, I.A.; Gutman, D.; Senkan, S.M. ! The unimolecular decomposition of 1-chloroethyl radical ! Symp. Int. Combust. Proc. 25 817-824 1994 ! CH3CHCL+H=C2H3CL+H2 3.0E13 0.00 0 ! # ! est ! CH3CHCL+O=C2H3CL+OH 3.0E13 0.00 0 ! # ! est ! CH3CHCL+OH=C2H3CL+H2O 2.0E13 0.00 0 ! # ! est ! CH3CHCL+CL=C2H3CL+HCL 7.0E12 0.00 0 ! # ! Dobis, O.; Benson, S.W. ! Kinetics of Cl atom reactions with C2H5Cl and C2H4Cl radical and the disproportionation of 2C2H4Cl at 298 K and at millitorr pressures ! J. Phys. Chem. A 104 5503-5510 2000 ! ! C2H4+CL=CH2CLCH2 1.8E10 1.31 -1029 ! # ! Knyazev, V.D.; Kalinovski, I.J.; Slagle, I.R. ! Kinetics of the CH2CH2Cl = C2H4 + Cl reaction ! J. Phys. Chem. A 103 3216-3221 1999 C2H3CL+H=CH2CLCH2 1.5E13 0.0 5800 ! # ! Barat, R.B.; Bozzelli, J.W. ! Kinetic and product distribution analysis of the reaction of atomic hydrogen with vinyl chloride ! J. Phys. Chem. 96 2494-2501 1992 ! ! C2H3CL(+M)=C2H2+HCL(+M) 1.0E14 0.0 69400 ! LOW/ 5.3E16 0 48700/ ! F. Zabel Int. J. Chem. Kinet. 9:651-662, 1977 C2H3CL=C2H3+CL 1.7E38 -7.13 96370 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! C2H3CL+H=C2H3+HCL 1.2E12 0.0 15000 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 C2H3CL+H=C2H4+CL 1.6E13 -0.02 5840 ! ! W.-P. Ho, R.B. Barat, and J.W. Bozzelli. Combust. Flame, 88:265–295, 1992 ! C2H3CL+O=CHCLCH+OH 9.6E09 0.87 874 ! (products assumed) # ! Hranisavljevic, J.; Adusei, G.Y.; Xun, Y.; Fontijn, A. ! High-temperature photochemistry (HTP) studies of the reactions of ground state oxygen atoms with chloro-ethylenes ! Combust. Sci. Technol. 101 231-245 1994 ! C2H3CL+OH=CHCLCH+H2O 3.5E07 2.0 6300 ! # ! Yamada, T.; Siraj, M.; Taylor, P.H.; Peng, J.; Hu, X.; Marshall, P. ! Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 293 and 730 K ! J. Phys. Chem. A 105 9436-9444 2001 !C2H3CL+OH=CH2CCL+H2O 1.8E07 2.0 4400 ! # ! Yamada, T.; Siraj, M.; Taylor, P.H.; Peng, J.; Hu, X.; Marshall, P. ! Rate Coefficients and Mechanistic Analysis for Reaction of OH with Vinyl Chloride between 293 and 730 K ! J. Phys. Chem. A 105 9436-9444 2001 ! C2H3CL+CL=CHCLCH+HCL 1.2E14 0.0 13300 ! # ! Schneider, M.; Wolfrum, J.! ! Mechanisms of by-product formation in the dehydrochlorination of 1,2-dichloroethane ! Ber. Bunsenges. Phys. Chem. 90 1058-1062 1986 ! ! C2H2+CL(+M)=CHCLCH(+M) 4.8E16 -1.04 0 ! # LOW/ 2.9E23 -2.09 0/ ! Kaiser, E.W. Pressure dependence of the reaction Cl + C2H2 over the temperature range 230 to 370 K ! Int. J. Chem. Kinet. 24 179-189 1992 ! CHCLCH+O2=CH2O+CLCO 3.0E12 0.0 -330 ! # ! Russell, J.J.; Seetula, J.A.; Gutman, D.; Senkan, S.M. ! Kinetics of reactions of chlorinated vinyl radicals CH2CCl and C2Cl3 with molecular oxygen ! J. Phys. Chem. 93 1934-1938 1989 ! END