*************************************************************************************** * * * * IMPROVEMENT OF THE MODELLING OF THE LOW-TEMPERATURE OXIDATON OF N-BUTANE * * - STUDY OF THE PRIMARY REACTIONS * * * * Maximilien CORD1, Baptiste SIRJEAN1, René FOURNET1, Alison TOMLIN2, * * Manuel RUIZ-LOPEZ3, Frédérique BATTIN-LECLERC1 * * 1Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, * * 1, rue Grandville BP 20451 54001 Nancy Cedex, France * * 2University of Leeds, Leeds LS2 9JT, United Kingdom * * 3Laboratoire Structure et Réactivité des Systèmes Moléculaires Complexes, CNRS, * * Nancy Université, Boulevard des Aiguillettes, BP 70239, * * 54506 Vandoeuvre-lès-Nancy Cedex, France * * * *************************************************************************************** * * * REACTION MECHANISM FOR the OXIDATION of N-BUTANE (1 atm) * * * *************************************************************************************** * * * for simulation at 10 bar, please use the dedicated mechanism * * * *************************************************************************************** ELEMENTS H O C N HE AR END SPECIES ! 165 especes ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y C4H10 C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H3CHOZ C4H10O2P C3H6O2PZ C4H8O2PZ C4H8O2PY C4H8OA C3H6O4P2Z C3H6O3AP C4H8O3AP C4H8O4P2Z C4H8O4P2Z2 C4H8O3KP C3H6O2PY C3H6O3KP C3H8O2P C4H10OL C5H12 C6H14 ! Secondary molecules : C3H6Z C4H8Z C5H10Z C6H12Z C5H10OA C3H6OLY C4H6OAY C4H8OLY C6H10Y2 C7H12Y2 C5H8OAY C5H10OLY C8H14Y2 ! Cyclic primary molecules : C2H4OE#3 C3H6OE#3 C3H6OE#4 C4H8OE#3 C4H8OE#4 C4H8OE#5 C3H6O3E#3P C3H6O3E#4P C4H8O3E#3P C4H8O3E#4P C4H8O3E#5P ! Cyclic secondary molecules : C5H10OE#3 C6H12OE#3 C4H6O4E#4KP C4H6O4E#5KP ! Free radicals : R1H ! .h R2OH ! .oh R3OOH ! .o/oh R4CH3 ! .ch3 R5CHO ! .ch//o R6CH2OH ! .ch2/oh R7CH3O ! .o/ch3 R8CH3OO ! .o/o/ch3 R9C2HT ! .c///ch R10C2H3V ! .ch//ch2 R11C2H5 ! .ch2/ch3 R12CHCOV ! .ch//c//o R13CH2CHO ! .ch2/ch//o R14CH3CO ! .c(//o)/ch3 R15C2H5O ! .o/ch2/ch3 R16C2H4OOH ! .ch2/ch2/o/oh R17C2H5OO ! .o/o/ch2/ch3 R18CH3COOO ! .o/o/c(//o)/ch3 R19C3H7 ! .ch2/ch2/ch3 R20C4H9 ! .ch2/ch2/ch2/ch3 R21CH3OCO ! .c(//o)/o/ch3 R22CO2H ! .c(//o)/oh R23C2H3O2B ! .ch2/c(//o)/oh R24C2H4OH ! .ch2/ch2/oh R25C2H4OH ! .ch(/oh)/ch3 R26C4H9 ! .ch(/ch3)/ch2/ch3 R27C3H7O2U ! .o/o/ch2/ch2/ch3 R28C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R29C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 R30C3H7O2P ! .ch(/ch3)/ch2/o/oh R31C3H7O2P ! .ch2/ch2/ch2/o/oh R32C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R33C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R34C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R35C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 R36C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 R37C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 R38C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R39C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R40C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R41C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R42C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R43C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R44C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 R45C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 R46C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 R47C3H7O4P2 ! .ch2/ch(/o/oh)/ch2/o/oh R48C3H7O4P2 ! .ch(/o/oh)/ch(/o/oh)/ch3 R49C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R50C3H7O4P2 ! .ch(/ch2/o/oh)2 R51C3H7O4P2 ! .ch(/o/oh)/ch2/ch2/o/oh R52C4H9O4P2 ! .ch(/o/oh)/ch(/o/oh)/ch2/ch3 R53C4H9O4P2 ! .ch(/ch3)/ch(/o/oh)/ch2/o/oh R54C4H9O4P2 ! .ch2/ch2/ch(/o/oh)/ch2/o/oh R55C4H9O4P2 ! .ch2/ch(/o/oh)/ch2/ch2/o/oh R56C4H9O4P2 ! .ch(/ch2/o/oh)/ch(/o/oh)/ch3 R57C4H9O4P2 ! .ch(/o/oh)/ch2/ch(/o/oh)/ch3 R58C4H9O4P2 ! .ch(/ch2/o/oh)/ch2/ch2/o/oh R59C4H9O4P2 ! .ch(/o/oh)/ch2/ch2/ch2/o/oh R60C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 R61C4H9O4P2 ! .c(/o/oh)(/ch2/o/oh)/ch2/ch3 R62C4H9O4P2 ! .ch2/ch(/o/oh)/ch(/o/oh)/ch3 R63C4H9O4P2 ! .c(/o/oh)(/ch3)/ch(/o/oh)/ch3 R64C4H9O4P2 ! .c(/o/oh)(/ch3)/ch2/ch2/o/oh R65C3H7O4P2 ! .c(/o/oh)(/ch3)/ch2/o/oh R66C3H7O2P ! .ch2/ch(/o/oh)/ch3 R67C4H9O4P2 ! .ch(/ch(/o/oh)2)/ch2/ch3 R68C4H9O4P2 ! .ch(/ch3)/ch2/ch(/o/oh)2 R69C4H9O4P2 ! .ch2/ch2/ch2/ch(/o/oh)2 R70C3H7O2U ! .o/o/ch(/ch3)2 R71C4H9O4P2 ! .c(/o/oh)2/ch2/ch2/ch3 R72C3H7 ! .ch(/ch3)2 !Cyclic free radicals: ! lumped Free radicals : RC3H5Y RC4H7Y RC3H5O RC4H7O RC3H5O3 RC4H7O3 RC5H9O RC5H9O3 ! lumped Cyclic free radicals : C4H7OE#4 C4H7OE#5 C4H7O3E#4U C4H7O3E#5U C4H7O3E#4P C4H7O3E#5P C4H7O5E#4UP C4H7O5E#5UP N2 HE AR END THERMO ALL 300.000 1000.000 5000.000 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.5272660E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.49519E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1090.00 1 3.1468116E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.7249923E+03 2.0362721E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1250.00 1 3.1208877E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.0989168E+04 2.0203765E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.2598129E+00 0.13486034E-01-0.49183418E-05 0.82515045E-09-0.52694343E-13 2 -2.2171378E+04 2.9348453E+00 0.26969113E+01 0.12334284E-01 0.56746453E-05 3 -0.10870704E-07 0.37648248E-11-0.21403137E+05 0.12530482E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.6164565E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.1041093E+04 -3.5594338E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.8514770E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.3452357E+04 -1.7367763E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.8670144E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.3975652E+04 -9.6455347E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! Ajout produits en C2+ !C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 ! .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 ! .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 !-.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 4.9872200E+00 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -2.5513286E+02 -2.3657628E+00 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 5.4507891E+00 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -1.5616278E+04 -6.1404564E+00 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 9.2846956E+00 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -4.6494723E+03 -2.4153237E+01 -0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 7.6947069E+00 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -1.9406615E+04 -1.6133800E+01 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHOZ 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 6.9979400E+00 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -2.5678625E+04 -9.4601872E+00 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 7.1550134E+00 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -3.4674319E+04 -9.4533205E+00 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.9760363E+00 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -2.9341093E+04 -5.3765272E+00 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.7691955E+00 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -3.2998668E+04 -1.7683408E+01 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 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0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7OE#4 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7OE#5 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7O3E#4U C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7O3E#5U C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7O3E#4P C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7O3E#5P C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7O5E#4UP C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 C4H7O5E#5UP C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.29751482E+01 0.22298312E-01-0.73345727E-05 0.11440690E-08-0.69462495E-13 2 0.91372334E+04 0.10437584E+02 0.11280435E+01 0.28127538E-01-0.76147026E-05 3 -0.74338771E-08 0.48445939E-11 0.93247773E+04 0.19138571E+02 4 END REACTIONS ! 435 reactions ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! ene reaction : ! retro-ene reaction : ! Unimolecular decomposition of ethylesters: ! unimolecular initiations : C4H10=>R11C2H5+R11C2H5 6.5E+0016 0.000 84637.1 ! UI 1 KB C4H10=>R4CH3+R19C3H7 2.9E+0017 0.000 88015.9 ! UI 2 KB ! bimolecular initiations : C4H10+O2=>R3OOH+R20C4H9 4.2E+0013 0.000 54334.3 ! BI 3 CN C4H10+O2=>R3OOH+R26C4H9 2.8E+0013 0.000 52041.2 ! BI 4 CN ! additions : ! additions with oxygen: R19C3H7+O2=R27C3H7O2U 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R19C3H7+O2=R27C3H7O2U 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R72C3H7+O2=R70C3H7O2U 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R72C3H7+O2=R70C3H7O2U 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R20C4H9+O2=R28C4H9O2U 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R20C4H9+O2=R28C4H9O2U 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R26C4H9+O2=R29C4H9O2U 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R26C4H9+O2=R29C4H9O2U 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R30C3H7O2P+O2=R38C3H7O4UP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R30C3H7O2P+O2=R38C3H7O4UP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R31C3H7O2P+O2=R39C3H7O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R31C3H7O2P+O2=R39C3H7O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R32C4H9O2P+O2=R40C4H9O4UP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R32C4H9O2P+O2=R40C4H9O4UP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R33C4H9O2P+O2=R41C4H9O4UP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R33C4H9O2P+O2=R41C4H9O4UP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R34C4H9O2P+O2=R42C4H9O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R34C4H9O2P+O2=R42C4H9O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R35C4H9O2P+O2=R44C4H9O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R35C4H9O2P+O2=R44C4H9O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R36C4H9O2P+O2=R45C4H9O4UP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R36C4H9O2P+O2=R45C4H9O4UP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R37C4H9O2P+O2=R46C4H9O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R37C4H9O2P+O2=R46C4H9O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE R43C4H9O2P+O2=R60C4H9O4UP 3.4E+0062 -16.70 10948.0 ! ADO 18 CN DUPLICATE R43C4H9O2P+O2=R60C4H9O4UP 4.8E+0078 -20.80 22453.0 ! ADO 18 CN DUPLICATE R66C3H7O2P+O2=R49C3H7O4UP 2.2E+0051 -13.10 8703.0 ! ADO 5 CN DUPLICATE R66C3H7O2P+O2=R49C3H7O4UP 1.0E+0077 -20.00 25632.0 ! ADO 5 CN DUPLICATE ! isomerisations : R27C3H7O2U=R30C3H7O2P 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R27C3H7O2U=R31C3H7O2P 1.4E+0004 2.204 19762.0 ! IS 19 KB C3_I R28C4H9O2U=R32C4H9O2P 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R28C4H9O2U=R33C4H9O2P 6.4E+0004 1.833 17163.0 ! IS 19 KB C4_II R28C4H9O2U=R34C4H9O2P 2.6E+0003 2.167 19073.0 ! IS 19 KB C4_I R29C4H9O2U=R35C4H9O2P 1.3E-0003 4.532 26976.0 ! IS 19 KB C2_I R29C4H9O2U=R36C4H9O2P 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R29C4H9O2U=R37C4H9O2P 1.4E+0004 2.204 19762.0 ! IS 19 KB C3_I R34C4H9O2P=>R2OH+C4H8OA 2.12E+0002 2.679 15672.0 ! IS 27 KB R35C4H9O2P=R37C4H9O2P 8.6E+0008 1.000 19800.0 ! IS 28 KB R38C3H7O4UP=R47C3H7O4P2 1.3E-0003 4.532 26976.0 ! IS 19 KB C2_I R38C3H7O4UP=R48C3H7O4P2 3.0E-0001 3.662 22794.0 ! IS 19 KB C3_II OH R38C3H7O4UP=R49C3H7O4UP 4.9E+0007 1.000 23000.0 ! IS 31 KB R39C3H7O4UP=R50C3H7O4P2 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R39C3H7O4UP=R51C3H7O4P2 6.4E+0004 1.833 15163.0 ! IS 19 KB C4_II OH R40C4H9O4UP=R52C4H9O4P2 3.0E-0001 3.662 22794.0 ! IS 19 KB C3_II OH R40C4H9O4UP=R44C4H9O4UP 4.9E+0007 1.000 23000.0 ! IS 35 KB R40C4H9O4UP=R53C4H9O4P2 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R40C4H9O4UP=R54C4H9O4P2 1.4E+0004 2.204 19762.0 ! IS 19 KB C3_I R41C4H9O4UP=R55C4H9O4P2 1.3E-0003 4.532 26976.0 ! IS 19 KB C2_I R41C4H9O4UP=R56C4H9O4P2 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R41C4H9O4UP=>R2OH+C4H8O3AP 1.0E+0009 0.709 18418.0 ! IS 19 KB C4_II OH R41C4H9O4UP=R46C4H9O4UP 8.5E+0006 1.000 22000.0 ! IS 41 KB R42C4H9O4UP=R58C4H9O4P2 6.4E+0004 1.833 17163.0 ! IS 19 KB C4_II R42C4H9O4UP=R59C4H9O4P2 2.0E+0004 1.713 14140.0 ! IS 19 KB C5_II OH R44C4H9O4UP=R61C4H9O4P2 1.2E+0001 3.100 20528.0 ! IS 19 KB C4_III OH R44C4H9O4UP=R53C4H9O4P2 6.4E+0004 1.833 17163.0 ! IS 19 KB C4_II R44C4H9O4UP=R54C4H9O4P2 2.6E+0003 2.167 19073.0 ! IS 19 KB C4_I R45C4H9O4UP=R62C4H9O4P2 1.4E+0004 2.204 19762.0 ! IS 19 KB C3_I R45C4H9O4UP=R63C4H9O4P2 1.2E+0001 3.100 20528.0 ! IS 19 KB C4_III OH R46C4H9O4UP=R56C4H9O4P2 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R46C4H9O4UP=>R2OH+C4H8O3KP 2.5E+0008 0.869 16563.0 ! IS 19 KB C5_III OH R46C4H9O4UP=R55C4H9O4P2 2.6E+0003 2.167 19073.0 ! IS 19 KB C4_I R49C3H7O4UP=R47C3H7O4P2 1.4E+0004 2.204 19762.0 ! IS 19 KB C3_I R49C3H7O4UP=R65C3H7O4P2 1.2E+0001 3.100 20528.0 ! IS 19 KB C4_III OH R52C4H9O4P2=R54C4H9O4P2 8.6E+0008 1.000 25800.0 ! IS 54 KB R55C4H9O4P2=>R2OH+C4H8O3KP 5.7E+0008 1.000 15300.0 ! IS 55 KB R60C4H9O4UP=R67C4H9O4P2 3.0E-0001 3.662 24794.0 ! IS 19 KB C3_II R60C4H9O4UP=R68C4H9O4P2 6.4E+0004 1.833 17163.0 ! IS 19 KB C4_II R60C4H9O4UP=R69C4H9O4P2 2.6E+0003 2.167 19073.0 ! IS 19 KB C4_I R70C3H7O2U=R66C3H7O2P 2.6E-0003 4.532 26976.0 ! IS 19 KB 2.C2_I R69C4H9O4P2=R71C4H9O4P2 2.9E+0008 1.000 12300.0 ! IS 60 KB ! Decomposition of OOQOOH into branching agents: ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+0013 0.000 31000.0 ! DE 61 CN R19C3H7=>R1H+C3H6Y 3.0E+0013 0.000 38000.0 ! DE 62 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 63 CW R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 64 CN R26C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 65 CN R26C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 66 CN DUPLICATE R26C4H9=>R1H+C4H8Y 3.0E+0013 0.000 39000.0 ! DE 67 CN DUPLICATE R30C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 68 CR R32C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 69 CR R32C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 70 CN R34C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 71 CW R35C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 72 CR R36C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 73 CR R36C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 74 CN R43C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 75 CW R47C3H7O4P2=>R3OOH+C3H6O2PZ 8.5E+0012 0.000 26000.0 ! DE 76 CR R48C3H7O4P2=>R3OOH+C3H6O2PZ 8.5E+0012 0.000 26000.0 ! DE 77 CR R48C3H7O4P2=>R2OH+C3H6O3AP 1.0E+0009 0.000 7500.0 ! DE 78 CW R50C3H7O4P2=>R3OOH+C3H6O2PZ 1.7E+0013 0.000 26000.0 ! DE 79 CR R51C3H7O4P2=>R2OH+C3H6O3AP 1.0E+0009 0.000 7500.0 ! DE 80 CW R52C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 81 CR R52C4H9O4P2=>R2OH+C4H8O3AP 1.0E+0009 0.000 7500.0 ! DE 82 CW R53C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 83 CR R55C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 84 CR R56C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 85 CR DUPLICATE R56C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 86 CR DUPLICATE R56C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 87 CN R57C4H9O4P2=>R2OH+C4H8O3AP 1.0E+0009 0.000 7500.0 ! DE 88 CW R58C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 89 CR R59C4H9O4P2=>R2OH+C4H8O3AP 1.0E+0009 0.000 7500.0 ! DE 90 CW R61C4H9O4P2=>R3OOH+C4H8O2PY 8.5E+0012 0.000 26000.0 ! DE 91 CR R61C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 92 CN R61C4H9O4P2=>R2OH+C4H8O3KP 1.0E+0009 0.000 7500.0 ! DE 93 CW R62C4H9O4P2=>R3OOH+C4H8O2PZ 8.5E+0012 0.000 26000.0 ! DE 94 CR R63C4H9O4P2=>R3OOH+C4H8O2PY 8.5E+0012 0.000 26000.0 ! DE 95 CR R63C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 96 CN R63C4H9O4P2=>R2OH+C4H8O3KP 1.0E+0009 0.000 7500.0 ! DE 97 CW R64C4H9O4P2=>R2OH+C4H8O3KP 1.0E+0009 0.000 7500.0 ! DE 98 CW R65C3H7O4P2=>R3OOH+C3H6O2PY 8.5E+0012 0.000 26000.0 ! DE 99 CR R65C3H7O4P2=>R2OH+C3H6O3KP 1.0E+0009 0.000 7500.0 ! DE 100 CW R66C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 101 CR R67C4H9O4P2=>R3OOH+C4H8O2PZ 1.7E+0013 0.000 26000.0 ! DE 102 CR R67C4H9O4P2=>R4CH3+C3H6O4P2Z 2.0E+0013 0.000 31000.0 ! DE 103 CN R71C4H9O4P2=>R2OH+C4H8O3KP 2.0E+0009 0.000 7500.0 ! DE 104 CW R72C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 105 CN R31C3H7O2P=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 106 CW R33C4H9O2P=>R2OH+HCHO+C3H6Y 2.62E+0011 0.558 27509.0 ! DE 107 CW R37C4H9O2P=>R2OH+CH3CHO+C2H4Z 2.02E+0012 0.413 25646.0 ! DE 108 R53C4H9O4P2=>R2OH+HCHO+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 109 CW R58C4H9O4P2=>R2OH+HCHO+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 110 CW R64C4H9O4P2=>R2OH+HCHO+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 111 CW R35C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 112 CW R43C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 113 CW R55C4H9O4P2=>R2OH+R13CH2CHO+R16C2H4OOH 2.0E+0013 0.000 28700.0 ! DE 114 CW R59C4H9O4P2=>R2OH+R13CH2CHO+R16C2H4OOH 2.0E+0013 0.000 28700.0 ! DE 115 CW R66C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 116 CN R47C3H7O4P2=>R2OH+HCHO+R2OH+R13CH2CHO 2.0E+0013 0.000 28700.0 ! DE 117 CW R51C3H7O4P2=>R2OH+HCHO+R2OH+R13CH2CHO 2.0E+0013 0.000 28700.0 ! DE 118 CW R57C4H9O4P2=>R2OH+CH3CHO+R2OH+R13CH2CHO 2.0E+0013 0.000 27700.0 ! DE 119 R62C4H9O4P2=>R2OH+CH3CHO+R2OH+R13CH2CHO 2.0E+0013 0.000 27700.0 ! DE 120 ! decomposition of R(.)CO free radicals ! decomposition to o-rings : R30C3H7O2P=>R2OH+C3H6OE#3 6.3E+0010 0.468 12132.0 ! OR 116 CR C3_II R31C3H7O2P=>R2OH+C3H6OE#4 3.8E+0010 0.303 19795.0 ! OR 117 CR C3_I R32C4H9O2P=>R2OH+C4H8OE#3 6.3E+0010 0.468 12132.0 ! OR 118 CR C3_II R33C4H9O2P=>R2OH+C4H8OE#4 1.4E+0010 0.275 17323.0 ! OR 119 CR C4_II R34C4H9O2P=>R2OH+C4H8OE#5 4.1E+0009 0.277 12503.0 ! OR 120 CR C4_I R35C4H9O2P=>R2OH+C4H8OE#3 9.0E+0010 0.554 13940.0 ! OR 121 CR C2_I R36C4H9O2P=>R2OH+C4H8OE#3 6.3E+0010 0.468 12132.0 ! OR 122 CR C3_II R37C4H9O2P=>R2OH+C4H8OE#4 3.8E+0010 0.303 19795.0 ! OR 123 CR C3_I R47C3H7O4P2=>R2OH+C3H6O3E#3P 9.0E+0010 0.554 13940.0 ! OR 124 CR C2_I R47C3H7O4P2=>R2OH+C3H6O3E#4P 3.8E+0010 0.303 19795.0 ! OR 125 CR C3_I R48C3H7O4P2=>R2OH+C3H6O3E#3P 6.3E+0010 0.468 12132.0 ! OR 126 CR C3_II R50C3H7O4P2=>R2OH+C3H6O3E#3P 1.2E+0011 0.468 12132.0 ! OR 127 CR 2.C3_II R51C3H7O4P2=>R2OH+C3H6O3E#4P 1.4E+0010 0.275 17323.0 ! OR 128 CR C4_II R52C4H9O4P2=>R2OH+C4H8O3E#3P 6.3E+0010 0.468 12132.0 ! OR 129 CR C3_II R53C4H9O4P2=>R2OH+C4H8O3E#3P 6.3E+0010 0.468 12132.0 ! OR 130 CR C3_II R53C4H9O4P2=>R2OH+C4H8O3E#4P 1.4E+0010 0.275 17323.0 ! OR 131 CR C4_II R54C4H9O4P2=>R2OH+C4H8O3E#4P 3.8E+0010 0.303 19795.0 ! OR 132 CR C3_I R54C4H9O4P2=>R2OH+C4H8O3E#5P 4.1E+0009 0.277 12503.0 ! OR 133 CR C4_I R55C4H9O4P2=>R2OH+C4H8O3E#3P 9.0E+0010 0.554 13940.0 ! OR 134 CR C2_I R55C4H9O4P2=>R2OH+C4H8O3E#5P 4.1E+0009 0.277 12503.0 ! OR 135 CR C4_I R56C4H9O4P2=>R2OH+C4H8O3E#3P 6.3E+0010 0.468 12132.0 ! OR 136 CR C3_II DUPLICATE R56C4H9O4P2=>R2OH+C4H8O3E#3P 6.3E+0010 0.468 12132.0 ! OR 137 CR C3_II DUPLICATE R57C4H9O4P2=>R2OH+C4H8O3E#4P 1.4E+0010 0.275 17323.0 ! OR 138 CR C4_II R58C4H9O4P2=>R2OH+C4H8O3E#3P 6.3E+0010 0.468 12132.0 ! OR 139 CR C3_II R58C4H9O4P2=>R2OH+C4H8O3E#4P 1.4E+0010 0.275 17323.0 ! OR 140 CR C4_II R59C4H9O4P2=>R2OH+C4H8O3E#5P 1.8E+0009 0.220 10899.0 ! OR 141 CR C5_II R61C4H9O4P2=>R2OH+C4H8O3E#3P 1.1E+0011 0.481 10515.0 ! OR 142 CR C4_III R62C4H9O4P2=>R2OH+C4H8O3E#3P 9.0E+0010 0.554 13940.0 ! OR 134 CR C2_I R62C4H9O4P2=>R2OH+C4H8O3E#4P 3.8E+0010 0.303 19795.0 ! OR 132 CR C3_I R63C4H9O4P2=>R2OH+C4H8O3E#3P 1.1E+0011 0.481 10515.0 ! OR 142 CR C4_III R64C4H9O4P2=>R2OH+C4H8O3E#4P 5.9E+0009 0.523 14999.0 ! OR 146 CR C5_III R65C3H7O4P2=>R2OH+C3H6O3E#3P 1.1E+0011 0.481 10515.0 ! OR 147 CR C4_III R66C3H7O2P=>R2OH+C3H6OE#3 9.0E+0010 0.554 13940.0 ! OR 148 CR C2_I R67C4H9O4P2=>R2OH+C4H8O3E#3P 1.2E+0011 0.468 12132.0 ! OR 149 CR 2.C3_II R68C4H9O4P2=>R2OH+C4H8O3E#4P 2.8E+0010 0.275 17323.0 ! OR 150 CR 2.C4_II R69C4H9O4P2=>R2OH+C4H8O3E#5P 8.2E+0009 0.277 12503.0 ! OR 151 CR 2.C4_I ! oxidations : ! Oxydation des radicaux R !2 HII R19C3H7+O2=>C3H6Y+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R19C3H7+O2=>C3H6Y+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R19C3H7+O2=>C3H6Y+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R19C3H7+O2=>C3H6Y+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !6 HI R72C3H7+O2=>C3H6Y+R3OOH 2.07E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R72C3H7+O2=>C3H6Y+R3OOH 1.92E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R72C3H7+O2=>C3H6Y+R3OOH 1.60E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R72C3H7+O2=>C3H6Y+R3OOH 5.29E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R20C4H9+O2=>C4H8Y+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R20C4H9+O2=>C4H8Y+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R20C4H9+O2=>C4H8Y+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R20C4H9+O2=>C4H8Y+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII et 3 HI R26C4H9+O2=>C4H8Y+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE ! Oxydation des radicaux RO2 !2 HII R27C3H7O2U=>R3OOH+C3H6Y 7.9E+0024 -4.41 32189.0 DUPLICATE R27C3H7O2U=>R3OOH+C3H6Y 5.1E+0067 -17.1 52457.0 DUPLICATE !2 HII R28C4H9O2U=>R3OOH+C4H8Y 7.9E+0024 -4.41 32189.0 DUPLICATE R28C4H9O2U=>R3OOH+C4H8Y 5.1E+0067 -17.1 52457.0 DUPLICATE !2 HII et 3 HI R29C4H9O2U=>R3OOH+C4H8Y 7.9E+0024 -4.41 32189.0 DUPLICATE R29C4H9O2U=>R3OOH+C4H8Y 5.1E+0067 -17.1 52457.0 DUPLICATE R29C4H9O2U=>R3OOH+C4H8Y 0.935E+0032 -6.57 35369.0 DUPLICATE R29C4H9O2U=>R3OOH+C4H8Y 1.56E+0081 -21.4 56431.0 DUPLICATE !6 HI R70C3H7O2U=>R3OOH+C3H6Y 1.87E+0032 -6.57 35369.0 DUPLICATE R70C3H7O2U=>R3OOH+C3H6Y 3.12E+0081 -21.4 56431.0 DUPLICATE ! Oxydation des radicaux QOOH !2 HII et 3 HI R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R30C3H7O2P+O2=>C3H6O2PZ+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R31C3H7O2P+O2=>C3H6O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !4 HII R32C4H9O2P+O2=>C4H8O2PZ+R3OOH 9.14E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R32C4H9O2P+O2=>C4H8O2PZ+R3OOH 13.94E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R32C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.62E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R32C4H9O2P+O2=>C4H8O2PZ+R3OOH 16.12E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII et 3 HI R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R33C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R34C4H9O2P+O2=>C4H8O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII R35C4H9O2P+O2=>C4H8O2PY+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PY+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PY+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R35C4H9O2P+O2=>C4H8O2PY+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII et 3 HI R36C4H9O2P+O2=>C4H8O2PY+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PY+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PY+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PY+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R36C4H9O2P+O2=>C4H8O2PZ+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R37C4H9O2P+O2=>C4H8O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R37C4H9O2P+O2=>C4H8O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R37C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R37C4H9O2P+O2=>C4H8O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII R43C4H9O2P+O2=>C4H8O2PZ+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R43C4H9O2P+O2=>C4H8O2PZ+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R43C4H9O2P+O2=>C4H8O2PZ+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R43C4H9O2P+O2=>C4H8O2PZ+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII R66C3H7O2P+O2=>C3H6O2PY+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R66C3H7O2P+O2=>C3H6O2PY+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R66C3H7O2P+O2=>C3H6O2PY+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R66C3H7O2P+O2=>C3H6O2PY+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE ! Oxydation des radicaux OOQOOH !2 HII et 3 HI R38C3H7O4UP=>R3OOH+C3H6O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R38C3H7O4UP=>R3OOH+C3H6O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE R38C3H7O4UP=>R3OOH+C3H6O2PY 0.935E+0032 -6.57 35369.0 DUPLICATE R38C3H7O4UP=>R3OOH+C3H6O2PY 1.56E+0081 -21.4 56431.0 DUPLICATE !2 HII R39C3H7O4UP=>R3OOH+C3H6O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R39C3H7O4UP=>R3OOH+C3H6O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE !4 HII R40C4H9O4UP=>R3OOH+C4H8O2PY 15.8E+0024 -4.41 32189.0 DUPLICATE R40C4H9O4UP=>R3OOH+C4H8O2PY 10.2E+0067 -17.1 52457.0 DUPLICATE !2 HII et 3 HI R41C4H9O4UP=>R3OOH+C4H8O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R41C4H9O4UP=>R3OOH+C4H8O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE R41C4H9O4UP=>R3OOH+C4H8O2PY 0.935E+0032 -6.57 35369.0 DUPLICATE R41C4H9O4UP=>R3OOH+C4H8O2PY 1.56E+0081 -21.4 56431.0 DUPLICATE !2 HII R42C4H9O4UP=>R3OOH+C4H8O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R42C4H9O4UP=>R3OOH+C4H8O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE !1 HII R44C4H9O4UP=>R3OOH+C4H8O2PY 3.95E+0024 -4.41 32189.0 DUPLICATE R44C4H9O4UP=>R3OOH+C4H8O2PY 2.55E+0067 -17.1 52457.0 DUPLICATE !1 HII et 3 HI R45C4H9O4UP=>R3OOH+C4H8O2PY 3.95E+0024 -4.41 32189.0 DUPLICATE R45C4H9O4UP=>R3OOH+C4H8O2PY 2.55E+0067 -17.1 52457.0 DUPLICATE R45C4H9O4UP=>R3OOH+C4H8O2PY 0.935E+0032 -6.57 35369.0 DUPLICATE R45C4H9O4UP=>R3OOH+C4H8O2PY 1.56E+0081 -21.4 56431.0 DUPLICATE !2 HII R46C4H9O4UP=>R3OOH+C4H8O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R46C4H9O4UP=>R3OOH+C4H8O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE !1 HII R49C3H7O4UP=>R3OOH+C3H6O2PY 3.95E+0024 -4.41 32189.0 DUPLICATE R49C3H7O4UP=>R3OOH+C3H6O2PY 2.55E+0067 -17.1 52457.0 DUPLICATE !2 HII R60C4H9O4UP=>R3OOH+C4H8O2PY 7.9E+0024 -4.41 32189.0 DUPLICATE R60C4H9O4UP=>R3OOH+C4H8O2PY 5.1E+0067 -17.1 52457.0 DUPLICATE ! Oxydation des radicaux U(OOH)2 !1 HII R47C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R47C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R47C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R47C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII R48C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R48C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R48C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R48C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !4 HII R50C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 9.14E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R50C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 13.94E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R50C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.62E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R50C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 16.12E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII R51C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R51C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R51C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R51C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII R52C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R52C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R52C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R52C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII et 3 HI R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R53C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R54C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R54C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R54C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R54C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII R55C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R55C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R55C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R55C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !3 HII R56C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.855E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R56C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.955E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R56C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.965E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R56C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 12.09E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII R57C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R57C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R57C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R57C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !4 HII R58C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 9.14E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R58C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 13.94E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R58C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.62E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R58C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 16.12E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII R59C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R59C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R59C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R59C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !4 HII R61C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 9.14E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R61C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 13.94E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R61C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.62E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R61C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 16.12E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII R62C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R62C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R62C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R62C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !1 HII et 3 HI R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.285E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.985E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.655E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.03E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R63C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII et 3 HI R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R64C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII et 3 HI R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R65C3H7O4P2+O2=>C3H6O4P2Z+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !4 HII R67C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 9.14E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R67C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 13.94E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R67C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.62E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R67C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 16.12E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII et 3 HI R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.035E+0020 -2.60 5325.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.96E+0080 -18.3 77493.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 0.8E-0005 4.63 4928.0 ! OX 152 CW DUPLICATE R68C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 2.645E+0001 3.23 10591.0 ! OX 152 CW DUPLICATE !2 HII R69C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R69C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R69C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R69C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE !2 HII R71C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 4.57E+0020 -2.63 8981.0 ! OX 152 CW DUPLICATE R71C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 6.97E+0174 -56.2 37753.0 ! OX 152 CW DUPLICATE R71C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 1.31E-0009 5.66 6060.0 ! OX 152 CW DUPLICATE R71C4H9O4P2+O2=>C4H8O4P2Z+R3OOH 8.06E+0000 3.32 12856.0 ! OX 152 CW DUPLICATE ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C4H10=>R2OH+R20C4H9 1.0E+0014 0.000 7850.0 ! ME 206 CW B1O+C4H10=>R2OH+R26C4H9 5.2E+0013 0.000 5200.0 ! ME 207 CW C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! ME 208 CW C4H10+R1H=>H2+R26C4H9 1.8E+0007 2.000 5000.0 ! ME 209 CW C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! ME 210 CW C4H10+R2OH=>H2O+R26C4H9 5.2E+0006 2.000 -765.0 ! ME 211 CW C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! ME 212 CN C4H10+R3OOH=>H2O2+R26C4H9 8.0E+0011 0.000 15500.0 ! ME 213 CN C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! ME 214 CN C4H10+R4CH3=>CH4+R26C4H9 4.0E+0011 0.000 9600.0 ! ME 215 CN C4H10+R5CHO=>HCHO+R20C4H9 2.0E+0005 2.500 18500.0 ! ME 216 CN C4H10+R5CHO=>HCHO+R26C4H9 2.2E+0007 1.900 17000.0 ! ME 217 CN C4H10+R6CH2OH=>CH3OH+R20C4H9 2.0E+0002 2.950 14000.0 ! ME 218 CN C4H10+R6CH2OH=>CH3OH+R26C4H9 1.2E+0002 2.950 12000.0 ! ME 219 CN C4H10+R7CH3O=>CH3OH+R20C4H9 3.2E+0011 0.000 7300.0 ! ME 220 CN C4H10+R7CH3O=>CH3OH+R26C4H9 2.9E+0011 0.000 4500.0 ! ME 221 CN C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 222 CN C4H10+R8CH3OO=>CH3OOH+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 223 CN C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! ME 224 CR C4H10+R11C2H5=>C2H6+R26C4H9 4.0E+0011 0.000 11000.0 ! ME 225 CN C4H10+R28C4H9O2U=>C4H10O2P+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 226 CN C4H10+R28C4H9O2U=>C4H10O2P+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 227 CN C4H10+R29C4H9O2U=>C4H10O2P+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 228 CN C4H10+R29C4H9O2U=>C4H10O2P+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 229 CN C4H10+R72C3H7=>C3H8+R20C4H9 8.4E-0003 4.200 8700.0 ! ME 230 CN C4H10+R72C3H7=>C3H8+R26C4H9 5.6E-0003 4.200 8000.0 ! ME 231 CN ! combinations : R1H+R72C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 232 KB R2OH+R72C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 233 KB R3OOH+R72C3H7=>C3H8O2P 4.8E+0012 0.000 0.0 ! CO 234 KB R4CH3+R72C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 235 KB R5CHO+R72C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 236 KB R6CH2OH+R72C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 237 KB R11C2H5+R72C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 238 KB R72C3H7+R72C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 239 KB ! dismutations : R27C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 240 CN R28C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 241 CN R29C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 242 CN R70C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 243 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C4H10O2P=>R2OH+R11C2H5+CH3CHO 0.375E+0016 0.000 43000.0 ! DHP 244 C3H6O2PZ=>R2OH+R1H+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 245 C4H8O2PZ=>R2OH+R4CH3+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 246 C4H8O2PY=>R2OH+R4CH3+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 247 C3H6O2PY=>R2OH+R1H+C2H3CHOZ 0.375E+0016 0.000 43000.0 ! DHP 248 C3H8O2P=>R2OH+R11C2H5+HCHO 0.375E+0016 0.000 43000.0 ! DHP 249 ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition C4H8O4P2Z=>R2OH+R2OH+HCHO+C2H2T+ HCHO 0.375E+0016 0.000 43000.0 ! DKD 250 C4H8O4P2Z2=>R2OH+R2OH+HCHO+C2H2T+ HCHO 0.375E+0016 0.000 43000.0 ! DKD 251 C3H6O4P2Z=>R2OH+R2OH+CH2COZ+HCHO 0.375E+0016 0.000 43000.0 ! DKD 252 C4H8O4P2Z=>R2OH+R2OH+CH2COZ+CH3CHO 0.375E+0016 0.000 43000.0 ! DKD 253 C4H8O4P2Z2=>R2OH+R2OH+CH2COZ+CH3CHO 0.375E+0016 0.000 43000.0 ! DKD 254 C3H6O4P2Z=>R2OH+R3OOH+HCHO+C2H2T 0.375E+0016 0.000 43000.0 ! DKD 255 C4H8O4P2Z=>R2OH+R3OOH+CH2COZ+C2H4Z 0.375E+0016 0.000 43000.0 ! DKD 256 C4H8O4P2Z2=>R2OH+R3OOH+CH2COZ+C2H4Z 0.375E+0016 0.000 43000.0 ! DKD 257 ! Ketohydroperoxide decomposition C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 0.375E+0016 0.000 43000.0 ! DKP 258 C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 0.375E+0016 0.000 43000.0 ! DKP 259 ! Aldohydroperoxide decomposition C3H6O3AP=>R2OH+CH3CHO+R5CHO 0.375E+0016 0.000 43000.0 ! DAP 260 C4H8O3AP=>R2OH+CH3CHO+R13CH2CHO 0.375E+0016 0.000 43000.0 ! DAP 261 ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition C3H6O3E#3P=>R2OH+HCHO+R13CH2CHO 0.375E+0016 0.000 43000.0 ! DHC 262 C3H6O3E#4P=>R2OH+HCHO+R13CH2CHO 0.375E+0016 0.000 43000.0 ! DHC 263 C4H8O3E#3P=>R2OH+HCHO+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! DHC 264 C4H8O3E#4P=>R2OH+HCHO+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! DHC 265 C4H8O3E#5P=>R2OH+HCHO+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! DHC 266 ! Alkane reactions C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! MH 267 DUPLICATE C3H8+R1H=>H2+R19C3H7 9.0E+0006 2.000 5000.0 ! MH 268 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! MH 269 DUPLICATE C3H8+R2OH=>H2O+R19C3H7 2.6E+0006 2.000 -765.0 ! MH 270 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! MH 271 DUPLICATE C3H8+R3OOH=>H2O2+R19C3H7 4.0E+0011 0.000 15500.0 ! MH 272 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! MH 273 DUPLICATE C3H8+R4CH3=>CH4+R19C3H7 2.0E+0011 0.000 9600.0 ! MH 274 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 1.2E+0013 0.000 20000.0 ! MH 275 DUPLICATE C3H8+R8CH3OO=>CH3OOH+R19C3H7 3.0E+0012 0.000 17500.0 ! MH 276 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! MH 277 DUPLICATE C3H8+R11C2H5=>C2H6+R19C3H7 2.0E+0011 0.000 11000.0 ! MH 278 DUPLICATE ! C5H12+R1H=>H2+R4CH3+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 291 DUPLICATE C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+0007 2.000 5000.0 ! MH 292 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 293 DUPLICATE C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+0006 2.000 -765.0 ! MH 294 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 295 DUPLICATE C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2E+0012 0.000 15500.0 ! MH 296 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 297 DUPLICATE C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+0011 0.000 9600.0 ! MH 298 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 299 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.0E+0012 0.000 17500.0 ! MH 300 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 301 DUPLICATE C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+0011 0.000 11000.0 ! MH 302 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 5.7E+0007 2.000 7700.0 ! MH 303 DUPLICATE C6H14+R1H=>H2+R11C2H5+2C2H4Z 3.6E+0007 2.000 5000.0 ! MH 304 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 5.4E+0006 2.000 450.0 ! MH 305 DUPLICATE C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 1.0E+0007 2.000 -765.0 ! MH 306 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2E+0012 0.000 17000.0 ! MH 307 DUPLICATE C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.6E+0012 0.000 15500.0 ! MH 308 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E-0001 4.000 8200.0 ! MH 309 DUPLICATE C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 8.0E+0011 0.000 9600.0 ! MH 310 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 20000.0 ! MH 311 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 1.2E+0013 0.000 17500.0 ! MH 312 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+0011 0.000 13500.0 ! MH 313 DUPLICATE C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 8.0E+0011 0.000 11000.0 ! MH 314 DUPLICATE ! O-ring decomposition C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 315 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 316 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 317 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 318 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 319 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 320 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 321 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 322 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 323 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 324 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 325 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 326 DUPLICATE C3H6OE#4+R1H=>H2+R4CH3+CH2COZ 2.7E+0007 2.000 5000.0 ! DE# 327 C3H6OE#4+R2OH=>H2O+R4CH3+CH2COZ 7.8E+0006 2.000 -765.0 ! DE# 328 C3H6OE#4+R3OOH=>H2O2+R4CH3+CH2COZ 1.2E+0012 0.000 15500.0 ! DE# 329 C3H6OE#4+R4CH3=>CH4+R4CH3+CH2COZ 6.0E+0011 0.000 9600.0 ! DE# 330 C3H6OE#4+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 9.0E+0012 0.000 17500.0 ! DE# 331 C3H6OE#4+R11C2H5=>C2H6+R4CH3+CH2COZ 6.0E+0011 0.000 11000.0 ! DE# 332 C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 333 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 334 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 335 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 336 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 337 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 338 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 339 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 340 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 341 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 342 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 343 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 344 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 345 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 346 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 347 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 348 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 349 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 350 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 351 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 352 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 353 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 354 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 355 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 356 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 2.9E+0007 2.000 7700.0 ! DE# 357 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHOZ 4.1E+0007 2.000 5000.0 ! DE# 358 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 2.7E+0006 2.000 450.0 ! DE# 359 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHOZ 1.1E+0007 2.000 -765.0 ! DE# 360 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 6.0E+0011 0.000 17000.0 ! DE# 361 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHOZ 1.8E+0012 0.000 15500.0 ! DE# 362 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 3.0E-0001 4.000 8200.0 ! DE# 363 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 9600.0 ! DE# 364 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 6.0E+0012 0.000 20000.0 ! DE# 365 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHOZ 1.3E+0013 0.000 17500.0 ! DE# 366 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 3.0E+0011 0.000 13500.0 ! DE# 367 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHOZ 9.0E+0011 0.000 11000.0 ! DE# 368 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes C4H8OE#4+R1H=>H2+C4H7OE#4 2.9E+0007 2.000 7700.0 ! ME# 369 DUPLICATE C4H8OE#4+R1H=>H2+C4H7OE#4 2.3E+0007 2.000 5000.0 ! ME# 370 DUPLICATE C4H8OE#4+R2OH=>H2O+C4H7OE#4 2.7E+0006 2.000 450.0 ! ME# 371 DUPLICATE C4H8OE#4+R2OH=>H2O+C4H7OE#4 6.5E+0006 2.000 -765.0 ! ME# 372 DUPLICATE C4H8OE#4+R3OOH=>H2O2+C4H7OE#4 6.0E+0011 0.000 17000.0 ! ME# 373 DUPLICATE C4H8OE#4+R3OOH=>H2O2+C4H7OE#4 1.0E+0012 0.000 15500.0 ! ME# 374 DUPLICATE C4H8OE#4+R4CH3=>CH4+C4H7OE#4 3.0E-0001 4.000 8200.0 ! ME# 375 DUPLICATE C4H8OE#4+R4CH3=>CH4+C4H7OE#4 5.0E+0011 0.000 9600.0 ! ME# 376 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+C4H7OE#4 6.0E+0012 0.000 20000.0 ! ME# 377 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+C4H7OE#4 7.5E+0012 0.000 17500.0 ! ME# 378 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+C4H7OE#4 3.0E+0011 0.000 13500.0 ! ME# 379 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+C4H7OE#4 5.0E+0011 0.000 11000.0 ! ME# 380 DUPLICATE C4H8OE#5+R1H=>H2+C4H7OE#5 3.6E+0007 2.000 5000.0 ! ME# 381 C4H8OE#5+R2OH=>H2O+C4H7OE#5 1.0E+0007 2.000 -765.0 ! ME# 382 C4H8OE#5+R3OOH=>H2O2+C4H7OE#5 1.6E+0012 0.000 15500.0 ! ME# 383 C4H8OE#5+R4CH3=>CH4+C4H7OE#5 8.0E+0011 0.000 9600.0 ! ME# 384 C4H8OE#5+R8CH3OO=>CH3OOH+C4H7OE#5 1.2E+0013 0.000 17500.0 ! ME# 385 C4H8OE#5+R11C2H5=>C2H6+C4H7OE#5 8.0E+0011 0.000 11000.0 ! ME# 386 ! decompositions of cyclo-ether radicals C4H7OE#4=>R13CH2CHO+C2H4Z 5.0E+0013 0.000 24800.0 ! DE# 387 C4H7OE#5=>R13CH2CHO+C2H4Z 5.0E+0013 0.000 24800.0 ! DE# 388 ! Addition of oxygen on cyclo-ether radicals C4H7OE#4+O2=>C4H7O3E#4U 3.0E+0019 -2.500 0.0 ! ??? 389 C4H7OE#5+O2=>C4H7O3E#5U 3.0E+0019 -2.500 0.0 ! ??? 390 C4H7O3E#4U=>C4H7OE#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 391 C4H7O3E#5U=>C4H7OE#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 392 ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals C4H7O3E#4U=>C4H7O3E#4P 8.0E+0013 0.000 25500.0 ! ??? 393 C4H7O3E#5U=>C4H7O3E#5P 8.0E+0013 0.000 25500.0 ! ??? 394 C4H7O3E#4P=>C4H7O3E#4U 4.8E+0012 0.000 19000.0 ! ??? 395 C4H7O3E#5P=>C4H7O3E#5U 4.8E+0012 0.000 19000.0 ! ??? 396 !Addition of oxygen on cyclo-peroxy radicals C4H7O3E#4P+O2=>C4H7O5E#4UP 3.0E+0019 -2.500 0.0 ! ??? 397 C4H7O3E#5P+O2=>C4H7O5E#5UP 3.0E+0019 -2.500 0.0 ! ??? 398 C4H7O5E#4UP=>C4H7O3E#4P+O2 5.0E+0022 -2.500 40000.0 ! ??? 399 C4H7O5E#5UP=>C4H7O3E#5P+O2 5.0E+0022 -2.500 40000.0 ! ??? 400 ! Formation of cyclo-ether ketohydroperoxydes C4H7O5E#4UP=>R2OH+C4H6O4E#4KP 1.0E+0009 0.000 7500.0 ! ??? 401 C4H7O5E#5UP=>R2OH+C4H6O4E#5KP 1.0E+0009 0.000 7500.0 ! ??? 402 ! Decomposition of cyclo-ether ketohydroperoxydes C4H6O4E#4KP=>R2OH+CO2+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! #KP 403 C4H6O4E#5KP=>R2OH+CO2+R5CHO+C2H4Z 0.375E+0016 0.000 43000.0 ! #KP 404 ! Olefin reactions ! addition of H and CH3 on olefins C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 405 DUPLICATE C3H6Y+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 406 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 407 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 408 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 409 C3H6Z+R1H=>R19C3H7 1.3E+0013 0.000 1560.0 ! ADZ 410 DUPLICATE C3H6Z+R1H=>R19C3H7 1.3E+0013 0.000 3260.0 ! ADZ 411 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 412 DUPLICATE C4H8Z+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 413 DUPLICATE C4H8Z+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 414 C5H10Z+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 415 C5H10Z+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 416 C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 417 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 418 C5H10Z+R1H=>2C2H4Z+R4CH3 9.6E+0010 0.000 8000.0 ! ADZ 419 C6H12Z+R1H=>2C2H4Z+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 420 ! addition of OH on olefins C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 421 C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 422 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 423 C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 424 C3H6Z+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 425 C3H6Z+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 426 C4H8Z+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 427 C4H8Z+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 428 C5H10Z+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 429 C5H10Z+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 430 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 431 C6H12Z+R2OH=>HCHO+R4CH3+2C2H4Z 1.4E+0012 0.000 -1040.0 ! FOH 432 ! addition of O on olefins C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 433 C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 433 C3H6Z+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 433 C4H8Z+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 433 C5H10Z+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 433 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 433 ! retroene reactions C5H10Z=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 433 C6H12Z=>C3H6Y+C3H6Z 8.0E+0012 0.000 56500.0 ! RTZ 434 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 435 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 436 C3H6Z+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 437 C4H8Z+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 438 C5H10Z+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 439 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 440 ! olefin to dienes C5H10Z+R1H=>H2+C4H6Z2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 441 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 442 DUPLICATE C5H10Z+R1H=>H2+C4H6Z2+R4CH3 9.0E+0006 2.000 5000.0 ! MZ 443 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 444 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 445 DUPLICATE C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 446 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 447 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 448 DUPLICATE C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 4.0E+0011 0.000 15500.0 ! MZ 449 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 450 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 451 DUPLICATE C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.0E+0011 0.000 9600.0 ! MZ 452 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 453 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 454 DUPLICATE C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 3.0E+0012 0.000 17500.0 ! MZ 455 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 456 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 457 DUPLICATE C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.0E+0011 0.000 11000.0 ! MZ 458 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 459 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 460 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 461 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 462 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 463 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 464 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 465 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 466 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 467 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 468 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 469 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 470 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 471 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 472 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 473 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 474 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 475 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 476 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 8.8E+0010 0.700 3250.0 ! MZ 477 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 5.1E+0013 0.000 7850.0 ! MZ 478 DUPLICATE C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 2.6E+0013 0.000 5200.0 ! MZ 479 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 480 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 481 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 482 DUPLICATE ! Metathesis with YH C3H6Y+R1H=>RC3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 483 C3H6Y+R2OH=>RC3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 484 C3H6Y+R3OOH=>RC3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 485 C3H6Y+R4CH3=>RC3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 486 C3H6Y+R8CH3OO=>RC3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 487 C3H6Y+R11C2H5=>RC3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 488 C4H8Y+R1H=>RC4H7Y+H2 5.4E+0004 2.500 -1900.0 ! MES 489 DUPLICATE C4H8Y+R1H=>RC4H7Y+H2 2.9E+0007 2.000 7700.0 ! MES 490 DUPLICATE C4H8Y+R2OH=>RC4H7Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 491 DUPLICATE C4H8Y+R2OH=>RC4H7Y+H2O 2.7E+0006 2.000 450.0 ! MES 492 DUPLICATE C4H8Y+R3OOH=>RC4H7Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 493 DUPLICATE C4H8Y+R3OOH=>RC4H7Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 494 DUPLICATE C4H8Y+R4CH3=>RC4H7Y+CH4 1.0E+0011 0.000 7300.0 ! MES 495 DUPLICATE C4H8Y+R4CH3=>RC4H7Y+CH4 3.0E-0001 4.000 8200.0 ! MES 496 DUPLICATE C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 497 DUPLICATE C4H8Y+R8CH3OO=>RC4H7Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 498 DUPLICATE C4H8Y+R11C2H5=>RC4H7Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 499 DUPLICATE C4H8Y+R11C2H5=>RC4H7Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 500 DUPLICATE C3H6Y+B1O=>RC3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 501 C4H8Y+B1O=>RC4H7Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 502 DUPLICATE C4H8Y+B1O=>RC4H7Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 503 DUPLICATE ! Addition of .Y on YH RC3H5Y+C4H8Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 504 RC3H5Y+C3H6Y=>R10C2H3V+C4H8Z 6.0E+0009 0.000 11400.0 ! ADY 505 RC4H7Y+C4H8Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 506 RC4H7Y+C3H6Y=>R10C2H3V+C5H10Z 6.0E+0009 0.000 11400.0 ! ADY 507 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Z 2.9E+0007 2.000 7700.0 ! MOL 508 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Z 1.8E+0007 2.000 5000.0 ! MOL 509 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7700.0 ! MOL 510 C3H7OH+R2OH=>H2O+R2OH+C3H6Z 2.7E+0006 2.000 450.0 ! MOL 511 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Z 5.2E+0006 2.000 -765.0 ! MOL 512 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 513 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Z 6.0E+0011 0.000 17000.0 ! MOL 514 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Z 8.0E+0011 0.000 15500.0 ! MOL 515 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17000.0 ! MOL 516 C3H7OH+R4CH3=>CH4+R2OH+C3H6Z 3.0E-0001 4.000 8200.0 ! MOL 517 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Z 4.0E+0011 0.000 9600.0 ! MOL 518 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8200.0 ! MOL 519 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Z 1.6E+0011 0.000 7300.0 ! MOL 520 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Z 2.9E+0011 0.000 4500.0 ! MOL 521 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20000.0 ! MOL 522 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Z 3.0E+0011 0.000 13500.0 ! MOL 523 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Z 4.0E+0011 0.000 11000.0 ! MOL 524 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13500.0 ! MOL 525 C4H10OL+R1H=>H2+R2OH+C4H8Z 2.9E+0007 2.000 7700.0 ! MOL 526 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Z 2.7E+0007 2.000 5000.0 ! MOL 527 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 9.5E+0006 2.000 7700.0 ! MOL 528 C4H10OL+R2OH=>H2O+R2OH+C4H8Z 2.7E+0006 2.000 450.0 ! MOL 529 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Z 7.8E+0006 2.000 -765.0 ! MOL 530 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 9.0E+0005 2.000 450.0 ! MOL 531 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 6.0E+0011 0.000 17000.0 ! MOL 532 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Z 1.2E+0012 0.000 15500.0 ! MOL 533 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 2.0E+0011 0.000 17000.0 ! MOL 534 C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 3.0E-0001 4.000 8200.0 ! MOL 535 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Z 6.0E+0011 0.000 9600.0 ! MOL 536 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 1.0E-0001 4.000 8200.0 ! MOL 537 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 1.6E+0011 0.000 7300.0 ! MOL 538 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Z 4.4E+0011 0.000 4500.0 ! MOL 539 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 2.0E+0012 0.000 20000.0 ! MOL 540 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 3.0E+0011 0.000 13500.0 ! MOL 541 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Z 6.0E+0011 0.000 11000.0 ! MOL 542 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 1.0E+0011 0.000 13500.0 ! MOL 543 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 544 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 545 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 546 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 547 DUPLICATE ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 548 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 549 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 550 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 551 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 552 C4H8OA+R1H=>H2+RC4H7O 4.0E+0013 0.000 4200.0 ! ADZ 553 C4H8OA+R2OH=>H2O+RC4H7O 4.2E+0012 0.000 500.0 ! ADZ 554 C4H8OA+R3OOH=>H2O2+RC4H7O 1.0E+0012 0.000 10000.0 ! ADZ 555 C4H8OA+R4CH3=>CH4+RC4H7O 2.0E-0006 5.600 2500.0 ! ADZ 556 C4H8OA+R11C2H5=>C2H6+RC4H7O 1.3E+0012 0.000 8500.0 ! ADZ 557 C5H10OA+R1H=>H2+RC5H9O 4.0E+0013 0.000 4200.0 ! ADZ 558 C5H10OA+R2OH=>H2O+RC5H9O 4.2E+0012 0.000 500.0 ! ADZ 559 C5H10OA+R3OOH=>H2O2+RC5H9O 1.0E+0012 0.000 10000.0 ! ADZ 560 C5H10OA+R4CH3=>CH4+RC5H9O 2.0E-0006 5.600 2500.0 ! ADZ 561 C5H10OA+R11C2H5=>C2H6+RC5H9O 1.3E+0012 0.000 8500.0 ! ADZ 562 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 563 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 564 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 565 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 566 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 567 C5H8OAY+R1H=>H2+RC3H5Y+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 568 C5H8OAY+R2OH=>H2O+RC3H5Y+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 569 C5H8OAY+R3OOH=>H2O2+RC3H5Y+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 570 C5H8OAY+R4CH3=>CH4+RC3H5Y+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 571 C5H8OAY+R11C2H5=>C2H6+RC3H5Y+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 572 ! Keto radicals decomposition RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 573 RC4H7O=>B2CO+R19C3H7 1.8E+0014 0.000 15600.0 ! COR 574 RC5H9O=>B2CO+R20C4H9 1.8E+0014 0.000 15600.0 ! COR 575 ! keto radicals addition to O2 RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 576 RC4H7O+O2=>RC4H7O3 3.0E+0019 -2.500 0.0 ! COR 577 RC5H9O+O2=>RC5H9O3 3.0E+0019 -2.500 0.0 ! COR 578 ! Peracide radical decomposition RC3H5O3=>C2H4Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 579 RC4H7O3=>C3H6Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 580 RC5H9O3=>C4H8Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 581 ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 582 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 583 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 584 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 585 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 586 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 587 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 588 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 589 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 590 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 591 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 592 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 593 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 594 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 595 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 596 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 597 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 598 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 599 DUPLICATE ! Unsaturated ester reactions ! Esters metatesis ! Ester with aldehyde function metathesis ! Ester with ceton function metathesis ! Addition on unsaturated esters ! Carboxylic acid reactions ! Carboxylic acid metathesis ! Carboxylic acid decomposition ! Alkohol ene to dienes C3H6OLY+R1H=>H2+HCHO+R10C2H3V 5.4E+0004 2.500 -1900.0 ! ROH 600 C3H6OLY+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 601 C3H6OLY+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 602 C3H6OLY+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 603 C3H6OLY+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E+0012 0.000 14550.0 ! ROH 604 C3H6OLY+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 605 C4H8OLY+R1H=>H2+HCHO+RC3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 606 C4H8OLY+R2OH=>H2O+HCHO+RC3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 607 C4H8OLY+R3OOH=>H2O2+HCHO+RC3H5Y 6.4E+0003 2.600 12400.0 ! ROH 608 C4H8OLY+R4CH3=>CH4+HCHO+RC3H5Y 1.0E+0011 0.000 7300.0 ! ROH 609 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+RC3H5Y 1.0E+0012 0.000 14550.0 ! ROH 610 C4H8OLY+R11C2H5=>C2H6+HCHO+RC3H5Y 1.5E+0000 3.500 4140.0 ! ROH 611 C5H10OLY+R1H=>H2+HCHO+RC4H7Y 5.4E+0004 2.500 -1900.0 ! ROH 612 C5H10OLY+R2OH=>H2O+HCHO+RC4H7Y 3.0E+0006 2.000 -1520.0 ! ROH 613 C5H10OLY+R3OOH=>H2O2+HCHO+RC4H7Y 6.4E+0003 2.600 12400.0 ! ROH 614 C5H10OLY+R4CH3=>CH4+HCHO+RC4H7Y 1.0E+0011 0.000 7300.0 ! ROH 615 C5H10OLY+R8CH3OO=>CH3OOH+HCHO+RC4H7Y 1.0E+0012 0.000 14550.0 ! ROH 616 C5H10OLY+R11C2H5=>C2H6+HCHO+RC4H7Y 1.5E+0000 3.500 4140.0 ! ROH 617 ! Additions on dienes C4H6Z2+R2OH=>RC3H5Y+HCHO 1.4E+0012 0.000 -1040.0 ! AD 618 C6H10Y2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 619 C6H10Y2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 620 C6H10Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 621 C6H10Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 622 C6H10Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 623 C6H10Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 624 C7H12Y2+R1H=>H2+C4H6Z2+RC3H5Y 1.0E+0005 2.500 -1900.0 ! AD 625 C7H12Y2+R2OH=>H2O+C4H6Z2+RC3H5Y 6.0E+0006 2.000 -1520.0 ! AD 626 C7H12Y2+R3OOH=>H2O2+C4H6Z2+RC3H5Y 1.2E+0004 2.600 12400.0 ! AD 627 C7H12Y2+R4CH3=>CH4+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 628 C7H12Y2+R8CH3OO=>CH3OOH+C4H6Z2+RC3H5Y 2.0E+0011 0.000 7300.0 ! AD 629 C7H12Y2+R11C2H5=>C2H6+C4H6Z2+RC3H5Y 3.0E+0000 3.500 4140.0 ! AD 630 C8H14Y2+R1H=>H2+C4H6Z2+R10C2H3V+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 631 C8H14Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 632 C8H14Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 633 C8H14Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 634 C8H14Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 635 C8H14Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 636 ! Diels Alder ! .Y termination RC3H5Y+R1H=>C3H6Y 1.0E+0013 0.000 0.0 ! TER 637 RC3H5Y+R2OH=>C3H6OLY 1.0E+0013 0.000 0.0 ! TER 638 RC3H5Y+R3OOH=>C3H6O2PY 5.0E+0012 0.000 0.0 ! TER 639 RC3H5Y+R4CH3=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 640 RC3H5Y+R5CHO=>C4H6OAY 1.0E+0013 0.000 0.0 ! TER 641 RC3H5Y+R6CH2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 642 RC3H5Y+R8CH3OO=>HCHO+R7CH3O+R10C2H3V 1.0E+0013 0.000 0.0 ! TER 643 RC3H5Y+R11C2H5=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 644 RC4H7Y+R1H=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 645 RC4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 646 RC4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 647 RC4H7Y+R4CH3=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 648 RC4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 649 RC4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 650 RC4H7Y+R8CH3OO=>HCHO+R7CH3O+RC3H5Y 1.0E+0013 0.000 0.0 ! TER 651 RC4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 652 RC3H5Y+RC3H5Y=>C6H10Y2 1.0E+0013 0.000 0.0 ! TER 653 RC3H5Y+RC4H7Y=>C7H12Y2 1.0E+0013 0.000 0.0 ! TER 654 RC4H7Y+RC4H7Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 655 ! Pascal C0 C2 lumped data base ********************************************* ! VERSION X.X 01/2002 ************************************************** !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! R1H+R1H+M=H2+M 1.87E18 -1.00 0.0 !(1,-1)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ !REACTIONS DE B4CH! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 !(3,-3)! N2/.4/ O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ HE/0.35/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !REACTIONS DE B5CH2! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2HT+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2T+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 !(8,-8)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2T+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !REACTIONS DE CH4! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !REACTIONS DE R9C2HT! R9C2HT+B6CH2=C2H2T+B4CH 1.8E13 0. 0. !(21,-21)! R9C2HT+B5CH2=C2H2T+B4CH 1.8E13 0. 0. !(22,-22)! R9C2HT+CH4=C2H2T+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2T! C2H2T+M=R9C2HT+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H2T+R1H=R9C2HT+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3V! R10C2H3V(+M)=C2H2T+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2T+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2T+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2T+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2T 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2HT=2C2H2T 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2T 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2T+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37) BAULCH94! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2HT=C2H2T+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2T+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !REACTIONS DE C2H6! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2HT=C2H2T+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !REACTIONS DE B1O! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2HT=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2T=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2T=R12CHCOV+R1H 5.06E06 2.1 1.6E3 !(65,-65)! B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !REACTIONS DE R2OH! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 !(77,-77)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 !(78,-78)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! R2OH+R9C2HT=C2H2T+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2HT=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2HT=R12CHCOV+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2T=R9C2HT+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2T=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2T=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2T+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !REACTIONS DE H2O! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIONS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2HT=C2H2T+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !REACTIONS DE HCHO! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E7 1.63 -1.06E3 !2005VAS/DAV98-109 !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 !(132,-132)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2HT=HCHO+C2H2T 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !REACTIONS DE R6CH2OH! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2HT=C2H2T+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2HT=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2HT=C2H2T+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2T=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !REACTIONS DE CH3OH! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2HT=C2H2T+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2HT=C2H2T+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOVD! R12CHCOV+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOV+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOV+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOV+B5CH2=R9C2HT+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOV+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOV+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOV+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COZD! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOV+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOV+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOV+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOV+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !REACTIONS DE R14CH3CO! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3!(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3!(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !REACTIONS DE R13CH2CHO! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3!(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3!(214,-214)! !REACTIONS DE CH3CHO! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !REACTIONS DE C2H4O#! C2H4OE#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4OE#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4OE#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4OE#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4OE#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4OE#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4OE#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4OE#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4OE#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4OE#3+R9C2HT=C2H2T+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4OE#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4OE#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4OE#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4OE#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4OE#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4OE#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4OE#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4OE#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4OE#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !REACTIONS DE R15C2H5O! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !Réactions de la base alcool ! béta-scissions: C2H4Z+R2OH(+M)=R24C2H4OH(+M) 5.420E+12 0.0 0.0 LOW / 1.19E27 -3.1 0.0 / R24C2H4OH=R1H+CH3CHO 3.000E+13 0.0 34800.0 R25C2H4OH=CH3CHO+R1H 3.000E+13 0.0 38000.0 ! 3H primaire R25C2H4OH+M=CH3CHO+R1H+M 5.000E+13 0.0 21860.0 ! Konnov ! isomérisation : R24C2H4OH=R25C2H4OH 1.000E+11 0.0 27000.0 ! Konnov !oxydations : R24C2H4OH+O2=CH3CHO+R3OOH 1.600E+12 0.0 5000.0 R25C2H4OH+O2=CH3CHO+R3OOH 8.400E+15 -1.20 0.0 ! Konnov DUPLICATE R25C2H4OH+O2=CH3CHO+R3OOH 4.800E+14 0.0 5000.0 ! Konnov DUPLICATE R25C2H4OH+R1H=CH3CHO+H2 2.000E+13 0.0 0.0 R25C2H4OH+R2OH=CH3CHO+H2O 1.500E+13 0.0 0.0 R25C2H4OH+B1O=CH3CHO+R2OH 9.040E+13 0.0 0.0 !!!!!! Réactions de l'éthanol (à substituer aux réactions de l'éthanol dans la base C0-C2) !Amorçage bimoléculaire de l'éthanol C2H5OH+O2=R24C2H4OH+R3OOH 4.000E+13 0.0 50900.0 C2H5OH+O2=R25C2H4OH+R3OOH 4.000E+13 0.0 51200.0 !Métathèse de l'éthanol C2H5OH C2H5OH+R2OH=R24C2H4OH+H2O 2.563E+06 2.06 860.0 C2H5OH+R2OH=R25C2H4OH+H2O 3.000E+13 0.0 5960.0 C2H5OH+B1O=R25C2H4OH+R2OH 6.000E+05 2.46 1850.0 C2H5OH+B1O=R24C2H4OH+R2OH 5.000E+12 0.0 4411.0 C2H5OH+R1H=R25C2H4OH+H2 4.400E+12 0.0 4570.0 C2H5OH+R3OOH=R25C2H4OH+H2O2 2.000E+13 0.0 17000.0 C2H5OH+R4CH3=R25C2H4OH+CH4 4.000E+11 0.0 9700.0 C2H5OH+R4CH3=R24C2H4OH+CH4 3.000E+00 4.0 10480.0 C2H5OH+R1H=R24C2H4OH+H2 2.000E+12 0.0 9500.0 C2H5OH+R11C2H5=R24C2H4OH+C2H6 1.500E+12 0.0 11700.0 C2H5OH+R11C2H5=R25C2H4OH+C2H6 4.000E+13 0.0 10000.0 C2H5OH+R6CH2OH=R25C2H4OH+CH3OH 4.000E+11 0.0 9700.0 C2H5OH+R7CH3O=R25C2H4OH+CH3OH 2.000E+11 0.0 7000.0 C2H5OH+R15C2H5O=C2H5OH+R25C2H4OH 2.000E+11 0.0 7000.0 !REACTIONS DE O2! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ HE/0.35/ N2/0.67/ O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2HT=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2HT=R12CHCOV+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2T=R9C2HT+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2T=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! O2+R10C2H3V=C2H2T+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3OOH 3.67E12 0. 0.05E3 !2001DES/JUS79-86 O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOV=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4OE#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3OOH! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2HT=R12CHCOV+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2T=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4OE#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E05 2.18 17.9E3 !2007YOU/WAN4031-4042 R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4OE#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !REACTIONS DE H2O2! H2O2(+M)=R2OH+R2OH(+M) 2.00E12 0.90 48.7E3 !dx.doi.org/10.1016/j.combustflame.2010.08.013 HE/0.44/ AR/0.68/ O2/0.79/ N2/1.00/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ LOW /3.7E24 -2.3 48.7E3/ TROE /0.43 1. 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !REACTIONS DE CO2! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !REACTIONS DE R8CH3OO! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2HT=R7CH3O+R12CHCOV 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2T=CH3OOH+R9C2HT 5.6E11 0. 24.5E3 !(330,-330)! R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4OE#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOV 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4OE#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !REACTIONS DE CH3OOH! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2T=C2H5OOH+R9C2HT 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4OE#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOV 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4OE#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !REACTIONS DE R16C2H4OOH! R16C2H4OOH=C2H4OE#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5OOH C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2HT=>CH3CHO+R2OH+C2H2T 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4OE#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COOOH! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS DE R21CH3OCO = CH3-O-C(.)=O R4CH3+CO2=R21CH3OCO 4.76E7 1.54 3.47E4 ! ! R7CH3O+B2CO=R21CH3OCO 1.55E6 2.02 5.73E3 ! ! ! REACTIONS DE R22CO2H = O=C(.)-OH R22CO2H(+M)=B2CO+R2OH(+M) 5.9E+12 0.53 33980 ! Larson LOW / 2.20E23 -1.83 35260.0 / R22CO2H(+M)=CO2+R1H(+M) 1.7E+12 0.31 32920 ! Larson LOW / 2.9E26 -3.02 35070.0 / ! REACTION DE R23C2H3O2B R23C2H3O2B=>CO2+R4CH3 1.70E9 1.0 38640 !******************************************************** !REACTIONS PRODUISANT DES C2+ RADICALAIRES C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS PRODUISANT DES C2+ MOLECULAIRES !REACTIONS DE R9C2HT! !R9C2HT+R9C2HT=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2T! !C2H2T+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2T+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2T+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2T+R9C2HT=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2T+C2H2T=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! !R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2HT=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2T=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !R10C2H3V+R10C2H3V=>C4H6YZ 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2HT=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6YZ+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE HCO! R5CHO+R10C2H3V=>C2H3CHOZ 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=B2CO+R10C2H3V+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=B2CO+R10C2H3V+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHOZ+R2OH=B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 !! C2H3CHOZ+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHOZ+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHOZ+R1H=B2CO+R10C2H3V+H2 4.0E13 0.0 4.2E3 !! C2H3CHOZ+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHOZ+O2=B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !.C3H5Y+R3OOH=C2H3CHOZ+R1H+R2OH 7.0E18 -2.0 0.0 !! !.C3H5Y+O2=C2H3CHOZ+R2OH 1.8E13 -0.41 22.9E3 !! !.C3H5Y+B1O=C2H3CHOZ+R1H 1.8E14 0.0 0.0 !! END