!************************************************************************************** ! ! ! DEPARTEMENT DE CHIMIE PHYSIQUE DES REACTIONS ! ! ENSIC-CNRS ! ! 1 RUE GRANDVILLE, BP 451 ! ! 54001 NANCY CEDEX - FRANCE ! ! ! !************************************************************************************** ! ! ! COMPLETE MECHANISM FOR THE OXIDATION OF PROPENE ! ! FILE USABLE BY CHEMKIN II (SANDIA) ! ! AUTHORS : B. Heyberger, R. Fournet, V. Warth, F. Battin-Leclerc ! ! G.M. Come and G. Scacchi ! ! 18 january 2002 ! ! ! !************************************************************************************** !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! ! !WARNING : Reaction AD 12 have 2 temperature ranges ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ELEMENTS H O C N HE END SPECIES ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : ! Reactants: H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2 C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH C3H6Y C3H8 C4H8Y n-C4H10 C4H10 C2H3CHO C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C2H5COOOH C3H7COOOH C2H3COOOHZ C2H4OHCOOOH aC3H4 C3H5OOHZ C3H5OOHY C3H5OHZ C3H5OHY C3H7CHO C4H9OH C3H7OOH C4H9OOH C5H12 C4H9CHO C5H11OH C4H10O C5H12O C6H14 C7H16 C8H18 C3H6OHOOH C2H5OHCO C2H4OHCHO C3H5OH(OOH)2 C3H6(OOH)2 C3H4(OOH)2 C4H8(OOH)2 C2H3OOH CH2OOHCHO ! Secondary molecules : C5H10Z C3H5CHOY C4H7OHY C4H8OOY C5H10Y C6H10Y2 C4H7OOHY C4H7CHOY C5H9OHY C5H10OOY C6H12Y MEPENTENE C8H14Y2 ! Cyclic primary molecules : C2H4O#3 C3H6O#3 C3H6O#4 C4H8O#3 C4H8O#4 C4H8O#5 C3H6O2#3 C3H6O2#4 ! Cyclic secondary molecules : C5H10O#3 C6H10O#3 C2H3O2#4COOOH C2H3O#4COOOH C3H5O#4COOOH C3H5O#5COOOH ! Free radicals : R1H R2OH R3OOH R4CH3 R5CHO R6CH2OH R7CH3O R8CH3OO R9C2H R10C2H3V R11C2H5 R12CHCOZ R13CH2CHO R14CH3CO R15C2H5O R16C2H4OOH R17C2H5OO R18CH3COOO R19C3H7 R20C4H9 R21C3H5Y sC3H5 tC3H5 R24C3H7 R25C3H6OH R26C3H6OH R27C3H6OOH R28C3H6OOH R29C4H9 R30C4H9 R31C3H7OO R32C4H9OO R33C3H5OOZ R34C3H5OOZ R35C3H5OOZ R36C3H7OO R37C3H6OHOO R38C3H6OHOO R39C3H6OOOOH R40C3H6OOOOH R41C4H9OO R42C4H9OO R43C3H6OOH R44C4H8OOH R45C4H8OOH R46C4H8OOH R47C3H4OOHZ R48C3H4OOHZ R49C3H4OOHZ R50C3H4OOHZ R51C3H4OOHZ R52C3H4OOHY R53C3H5OHOOH R54C3H5OHOOH R56C3H5OHOOH R58C3H5OHOOH R59C4H8OOH R60C4H8OOH R61C4H8OOH R62C4H8OOH R63C4H8OOH R64C3H6OOOOH R65C4H8OOOOH R66C4H8OOOOH R67C4H8OOOOH R68C4H8OOH R69C3H4OOOOHZ R70C3H4OOOOHZ R71C3H4OOOOHZ R72C3H4OOOOHZ R73C3H4OOOOHZ R74C3H4OOOOHZ R75C3H5OHOOOOH R76C3H5OHOOOOH R77C3H5OHOOOOH R78C3H5OHOOOOH R79C4H8OOOOH R80C4H8OOOOH R81C4H8OOOOH R82C4H8OOOOH R83C4H8OOOOH R84C4H8OOOOH R85C3H5OHOOOOH R86C3H5OHOOOOH R87C3H5OHOOOOH R88C4H8OOOOH R89C3H5OHOOH R90C3H5OHOOH R91C3H5OHOOH R92C4H8OOH R93C3H6OHOO R94C3H6OHOO R95C3H6OHOO R96C4H9OO R97C3H5OHOOH R99C3H6OH R101C3H5OHOOH R102C3H6OH R104C3H6OH R105C4H9 R106C3H5OHOOOOH R108C3H7O R109C3H5OHOOOOH R111C3H5O R112C3H6OHO R113C3H6OHO R114C3H5OHOOOH R115C3H7O R116C3H5O R117C3H5O R118C4H9O R119C4H9O !Cyclic free radicals: ! lumped Free radicals : .C4H7Y .COC2H3 .COC2H5 .COC3H5 .COC3H7 .COC4H7 .COC4H9 .COOOC2H3 .COOOC2H5 .COOOC3H5 .COOOC3H7 .COOOC4H7 .COOOC4H9 .C6H9Y2 ! lumped Cyclic free radicals : .C3H5O2#4 C3H5O#4 C4H7O#4 C4H7O#5 .OOC3H5O2#4 OOC3H5O#4 OOC4H7O#4 OOC4H7O#5 .C3H4O2#4OOH C3H4O#4OOH C4H6O#4OOH C4H6O#5OOH .OOC3H4O2#4OOH OOC3H4O#4OOH OOC4H6O#4OOH OOC4H6O#5OOH ! molecules ajoutees pour le mecanisme du benzene C3H2 pC3H4 C4H2 C4H4 C6H2 cC4H6 C4H6(12) C4H6-1 C4H6-2 lC6H4 lC6H6 lC6H8 C6H6# C6H8# C6H10# ! Free radicals ajoutes pour le mecansime du benzene C3H3 nC4H3 iC4H3 nC4H5 iC4H5 lC6H5 lC6H7 lC6H9 C6H4# C6H5# C6H7# C6H9Z# N2 HE 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 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 1000.00 1 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 -1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 -3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1000.00 1 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.00748E+04 9.98982E+00 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 1000.00 1 2.91430E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.52827E+04 7.43680E+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 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.58917E+04 6.60656E+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 1000.00 1 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 -4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 -7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.37596E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.84341E+04 -6.12840E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2 C 2H 2O 0 G 0300.00 5000.00 1000.00 1 3.00338E+00 7.58476E-03 -3.11008E-06 5.64312E-10 -3.79570E-14 2 2.62468E+04 5.29247E+00 2.54593E+00 1.14007E-02 -7.07123E-06 3 -6.00363E-10 1.71894E-12 2.60564E+04 6.56609E+00 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1000.00 1 3.99720E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.63749E+03 1.97729E+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 1000.00 1 3.94109E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.10714E+04 1.96366E+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 0C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.05869E+02 0.10794E-01 -0.03646E-04 0.05413E-08 -0.02897E-12 2 -0.02265E+06 -0.06013E+02 -5.97842E+01 4.89059E-01 -1.27143E-03 3 1.42135E-06 -5.67547E-10 -1.52478E+04 2.71669E+02 4 !coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.62516E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.10498E+04 -3.61961E+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 8.86549E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.34663E+04 -1.74646E+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 7.87651E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.39851E+04 -9.71105E+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 .50026493E+01 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -.27056152E+03 -.24723434E+01 .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 .54638848E+01 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -.15629374E+05 -.62309151E+01 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 !C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 ! .82167263E+01 .75165699E-02 -.28333620E-05 .48376197E-09 -.31125981E-13 2 ! .53914359E+05 -.19323837E+02 .45411844E+01 .16946664E-01 -.58588685E-05 3 !-.70578716E-08 .47811238E-11 .54806316E+05-.54062080E+00 4 !C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 ! .74600129E+01 .13268776E-01 -.48047741E-05 .79804358E-09 -.50392033E-13 2 ! .33450691E+05 -.13594856E+02 .18884374E+01 .27130427E-01 -.11816426E-04 3 !-.46318047E-08 .40962659E-11 .34956789E+05 .15309685E+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 !Thergas! C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.93001947E+01 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -0.46649707E+04-0.24260300E+02-0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 !C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 ! .12072002E+02 .17483519E-01 -.47358262E-05 .63614963E-09 -.34500855E-13 2 ! .34200605E+04 -.37559532E+02 -.86302972E+00 .53421453E-01 -.45552202E-04 3 ! .24475971E-07 -.60568863E-11 .72361128E+04 .29821739E+02 4 n-C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHO 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 !Thergas ne sait pas calculer ce polynome!!!! !C2H3CHO 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 .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 !CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 ! .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 ! -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 ! -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 !CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 ! .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 ! -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 ! .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -.34686773E+05 -.95393562E+01 .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 .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -.29362656E+05 -.55254784E+01 .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 .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 !CH3COCHO 0C 3H 4O 2 G 0300.00 5000.00 1000.00 1 ! .89256687E+01 .13401341E-01 -.45334914E-05 .71644690E-09 -.43629983E-13 2 ! -.36391773E+05 -.23305817E+02 .36583393E+01 .17818777E-01 .12335082E-04 3 ! -.25004601E-07 .96781515E-11 -.34470117E+05 .63711262E+01 4 !CH3COCH2OH 0C 3H 6O 2 G 0300.00 5000.00 1000.00 1 ! .18422323E+02 .15847507E-02 .22200786E-05 -.75747592E-09 .68857395E-13 2 ! -.52232094E+05 -.69094208E+02 .29494412E+01 .29086677E-01 -.10206494E-04 3 ! -.26419480E-09 .92838457E-13 -.46496102E+05 .16329613E+02 4 !CH3COCOCH3 0C 4H 6O 2 G 0300.00 5000.00 1000.00 1 ! .10088178E+02 .20814884E-01 -.72801195E-05 .11796960E-08 -.73203515E-13 2 ! -.44156449E+05 -.21426254E+02 .20524170E+01 .39215170E-01 -.16422011E-04 3 ! -.39475361E-08 .38206075E-11 -.41770484E+05 .20989098E+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 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 3.90412E+03 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 3.63597E+03 1.19670E+00 4 R3OOH C 0H 1O 2 G 0300.00 5000.00 1000.00 1 4.72022E+00 1.38622E-03 -1.68457E-07 1.05843E-11 -2.40717E-16 2 -2.41430E+02 -6.85165E-01 1.84854E+00 1.07988E-02 -8.54635E-06 3 4.18415E-10 1.44074E-12 3.26446E+02 1.34319E+01 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1000.00 1 1.02702E+00 9.49641E-03 -3.82860E-06 6.86498E-10 -4.57900E-14 2 1.67624E+04 1.53006E+01 2.94974E+00 5.11940E-03 -8.75334E-07 3 6.64224E-10 -5.42393E-13 1.61486E+04 5.05087E+00 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 4.39893E+00 1.53560E-03 -1.99211E-07 1.43007E-11 -4.51357E-16 2 1.46590E+03 1.23461E+00 2.96884E+00 5.16190E-03 -6.79642E-06 3 7.15025E-09 -2.73201E-12 2.04422E+03 9.08982E+00 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.72615E+00 2.58400E-03 -3.43695E-07 2.58671E-11 -8.92075E-16 2 -5.93852E+03 -1.07401E+01 1.75181E+00 1.63562E-02 -2.19316E-05 3 2.01041E-08 -7.28744E-12 -4.21651E+03 1.57722E+01 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.76413E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.91174E+03 -2.69241E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2H C 2H 1O 0 G 0300.00 5000.00 1000.00 1 6.02264E+00 8.77475E-04 -8.67941E-08 3.67081E-12 1.93550E-17 2 6.20557E+04 -9.36163E+00 1.89603E+00 1.61116E-02 -1.74770E-05 3 5.93645E-09 3.50654E-13 6.28086E+04 1.05397E+01 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 3.27253E+00 8.18550E-03 -2.26647E-06 3.09596E-10 -1.70006E-14 2 3.39897E+04 7.07663E+00 2.29441E+00 1.02693E-02 -3.45618E-06 3 3.18937E-10 6.99872E-14 3.43028E+04 1.23194E+01 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOZ C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 0.05976E+02 0.08131E-01 -0.02744E-04 0.04070E-08 -0.02176E-12 2 0.04903E+04 -0.05045E+02 -5.49040E+01 4.51253E-01 -1.17037E-03 3 1.30375E-06 -5.19201E-10 7.54530E+03 2.51103E+02 4 !coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 5.17844E+00 8.15192E-03 -2.10111E-06 2.71446E-10 -1.42897E-14 2 -5.94327E+03 -2.17361E-01 3.78076E+00 5.97858E-03 8.17510E-06 3 -8.25542E-09 1.81654E-12 -5.11877E+03 8.85731E+00 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4OOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.19639E+01 6.99398E-03 -1.39221E-06 1.46301E-10 -6.56315E-15 2 -1.64410E+02 -3.25611E+01 9.12805E-01 4.29306E-02 -5.09705E-05 3 3.45647E-08 -9.73011E-12 2.78459E+03 2.35878E+01 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.13253E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.98659E+03 -3.29488E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 2.28869E+01 4 R18CH3COOO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 1.10774E+01 6.59595E-03 -1.40685E-06 1.55610E-10 -7.22472E-15 2 -1.93998E+04 -2.93379E+01 -1.25738E+00 4.04124E-02 -3.66489E-05 3 1.70556E-08 -3.15366E-12 -1.58216E+04 3.48253E+01 4 R19C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.90850E+00 1.95492E-02 -6.09862E-06 9.08986E-10 -5.30994E-14 2 9.72711E+03 2.41566E-01 -9.97049E-01 4.22637E-02 -3.67683E-05 3 1.83985E-08 -3.66617E-12 1.08489E+04 2.87294E+01 4 R20C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.04485E+00 2.53221E-02 -8.04531E-06 1.21383E-09 -7.14512E-14 2 5.52642E+03 -9.13080E+00 -5.06119E-01 5.07221E-02 -3.74398E-05 3 1.45966E-08 -1.90079E-12 7.19571E+03 2.83231E+01 4 C3H6Y C 3H 6O 0 G 0300.00 5000.00 1000.00 1 -2.59496E-01 2.65018E-02 -1.06175E-05 1.89518E-09 -1.25991E-13 2 1.81536E+03 2.69303E+01 1.03603E+00 2.34819E-02 -1.23016E-06 3 -1.14941E-08 5.56877E-12 1.10903E+03 1.93468E+01 4 C3H8 C 3H 8O 0 G 0300.00 5000.00 1000.00 1 -2.14454E-01 3.16561E-02 -1.23760E-05 2.17075E-09 -1.42503E-13 2 -1.33684E+04 2.55285E+01 1.67005E-01 3.10737E-02 -3.13050E-06 3 -1.43545E-08 7.31103E-12 -1.38998E+04 2.24982E+01 4 C4H8Y C 4H 8O 0 G 0300.00 5000.00 1000.00 1 1.34180E+00 3.30888E-02 -1.29285E-05 2.26692E-09 -1.48792E-13 2 -3.44295E+03 1.90868E+01 1.71111E+00 3.19509E-02 -1.69079E-06 3 -1.64732E-08 8.09551E-12 -3.95305E+03 1.62404E+01 4 C4H10 C 4H 10O 0 G 0300.00 5000.00 1000.00 1 1.46422E+00 3.83181E-02 -1.47694E-05 2.56459E-09 -1.67149E-13 2 -1.79543E+04 1.67627E+01 -1.12187E-01 4.26390E-02 -7.78032E-06 3 -1.61656E-08 8.79840E-12 -1.79786E+04 2.38386E+01 4 C2H5CHO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 7.00923E+00 1.80165E-02 -6.23156E-06 1.00111E-09 -6.17084E-14 2 -2.56908E+04 -9.54021E+00 2.78861E+00 2.57043E-02 -6.85618E-06 3 -4.35448E-09 2.43940E-12 -2.42672E+04 1.33993E+01 4 C3H7OH C 3H 8O 1 G 0300.00 5000.00 1000.00 1 8.10569E+00 2.17479E-02 -7.39848E-06 1.17406E-09 -7.17139E-14 2 -3.67640E+04 -1.65627E+01 1.56386E-01 4.01053E-02 -1.43053E-05 3 -8.45031E-09 6.04629E-12 -3.45087E+04 2.51238E+01 4 C2H6CO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.99760E+00 1.96791E-02 -7.01546E-06 1.15136E-09 -7.20354E-14 2 -2.93627E+04 -5.52548E+00 1.45778E+00 2.80637E-02 -9.02185E-06 3 -2.45367E-09 1.67302E-12 -2.77941E+04 1.92185E+01 4 C3H8CO C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.78889E+00 2.41740E-02 -8.34464E-06 1.33766E-09 -8.22718E-14 2 -3.30184E+04 -1.78195E+01 2.73165E+00 3.58154E-02 -1.10850E-05 3 -4.45162E-09 2.84359E-12 -3.10062E+04 1.49496E+01 4 C4H6Z2 C 4H 6O 0 G 0300.00 5000.00 1000.00 1 6.18667E+00 2.06363E-02 -7.67166E-06 1.29825E-09 -8.30708E-14 2 1.03163E+04 -8.16833E+00 -1.59827E-01 3.77004E-02 -1.39211E-05 3 -1.12752E-08 8.02128E-12 1.17363E+04 2.38974E+01 4 C2H5COOOH C 3H 6O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H7COOOH C 4H 8O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H3COOOHZ C 3H 4O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H4OHCOOOH C 3H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 aC3H4 C 3H 4O 0 G 0300.00 5000.00 1000.00 1 3.59892E+00 1.55848E-02 -6.08395E-06 1.06612E-09 -6.99451E-14 2 2.13571E+04 4.33746E+00 1.68397E+00 1.99118E-02 -3.50524E-06 3 -8.91297E-09 4.90637E-12 2.17485E+04 1.40314E+01 4 C3H5OOHZ C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5OOHY C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5OHZ C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5OHY C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H7CHO C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.11156E+00 2.54239E-02 -8.96011E-06 1.45917E-09 -9.08294E-14 2 -2.99254E+04 -1.52603E+01 -1.14394E+00 4.85922E-02 -2.49936E-05 3 4.93978E-10 2.97345E-12 -2.72812E+04 3.30785E+01 4 C4H9OH C 4H 10O 1 G 0300.00 5000.00 1000.00 1 9.74596E+00 2.77326E-02 -9.38444E-06 1.48350E-09 -9.03664E-14 2 -3.91909E+04 -2.34734E+01 1.11535E-02 5.09795E-02 -2.33511E-05 3 -1.86774E-09 3.69534E-12 -3.63433E+04 2.76793E+01 4 C3H7OOH C 3H 8O 2 G 0300.00 5000.00 1000.00 1 1.08540E+01 2.06660E-02 -6.72020E-06 1.03292E-09 -6.17108E-14 2 -2.69712E+04 -2.61346E+01 2.01919E+00 4.26576E-02 -2.22417E-05 3 1.14166E-09 2.18158E-12 -2.44343E+04 2.00658E+01 4 C4H9OOH C 4H 10O 2 G 0300.00 5000.00 1000.00 1 1.31827E+01 2.62065E-02 -8.57668E-06 1.32258E-09 -7.91032E-14 2 -3.16741E+04 -3.81353E+01 1.47066E+00 5.47675E-02 -2.64877E-05 3 -2.05538E-09 4.34286E-12 -2.83122E+04 2.31835E+01 4 C5H12 C 5H 12O 0 G 0300.00 5000.00 1000.00 1 5.76039E+00 4.07904E-02 -1.51216E-05 2.55218E-09 -1.62906E-13 2 -2.23578E+04 -3.87465E+00 -2.51012E-01 5.37447E-02 -1.29532E-05 3 -1.58241E-08 9.07402E-12 -2.07997E+04 2.74284E+01 4 C4H9CHO C 5H 10O 1 G 0300.00 5000.00 1000.00 1 1.06444E+01 3.07316E-02 -1.07309E-05 1.73589E-09 -1.07536E-13 2 -3.46381E+04 -2.91755E+01 -1.74961E+00 6.25390E-02 -3.39263E-05 3 1.68936E-09 3.69646E-12 -3.11651E+04 3.52944E+01 4 C5H11OH C 5H 12O 1 G 0300.00 5000.00 1000.00 1 1.06951E+01 3.58706E-02 -1.25170E-05 2.02384E-09 -1.25331E-13 2 -4.11002E+04 -3.12983E+01 -1.75632E+00 6.39598E-02 -2.59868E-05 3 -6.14445E-09 5.85383E-12 -3.73572E+04 3.45867E+01 4 C4H10O C 4H 10O 1 G 0300.00 5000.00 1000.00 1 1.01807E+01 2.77890E-02 -9.51259E-06 1.51652E-09 -9.29478E-14 2 -3.53741E+04 -2.64667E+01 -7.61343E-01 5.76814E-02 -3.68938E-05 3 9.63579E-09 1.86539E-13 -3.23368E+04 3.01404E+01 4 C5H12O C 5H 12O 1 G 0300.00 5000.00 1000.00 1 1.26405E+01 3.32576E-02 -1.13614E-05 1.80776E-09 -1.10601E-13 2 -4.10682E+04 -4.07635E+01 -1.08794E+00 7.07602E-02 -4.51849E-05 3 1.09959E-08 7.10346E-13 -3.72778E+04 3.02105E+01 4 C6H14 C 6H 14O 0 G 0300.00 5000.00 1000.00 1 1.00922E+01 4.25999E-02 -1.51299E-05 2.47781E-09 -1.54864E-13 2 -2.70709E+04 -2.76053E+01 -1.08806E+00 6.84694E-02 -2.44048E-05 3 -1.16936E-08 8.57931E-12 -2.39377E+04 3.09333E+01 4 C7H16 C 7H 16O 0 G 0300.00 5000.00 1000.00 1 1.35144E+01 4.73250E-02 -1.67455E-05 2.73490E-09 -1.70591E-13 2 -3.16323E+04 -4.69225E+01 -1.99469E+00 8.37785E-02 -3.04588E-05 3 -1.67886E-08 1.21089E-11 -2.73539E+04 3.40515E+01 4 C8H18 C 8H 18O 0 G 0300.00 5000.00 1000.00 1 1.69837E+01 5.19663E-02 -1.83122E-05 2.98040E-09 -1.85358E-13 2 -3.62133E+04 -6.78903E+01 -2.59900E+00 9.70062E-02 -3.15501E-05 3 -2.68048E-08 1.73705E-11 -3.08027E+04 3.45010E+01 4 C3H6OHOOH C 3H 8O 3 G 0300.00 5000.00 1000.00 1 1.08847E+01 2.46359E-02 -8.42647E-06 1.34221E-09 -8.21922E-14 2 -5.39856E+04 -2.61437E+01 -1.82715E+00 6.58077E-02 -5.35739E-05 3 1.85749E-08 -6.58062E-13 -5.10034E+04 3.74686E+01 4 C2H5OHCO C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H4OHCHO C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5OH(OOH)2 C 3H 8O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H6(OOH)2 C 3H 8O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H4(OOH)2 C 3H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H8(OOH)2 C 4H 10O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H3OOH C 2H 4O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 CH2OOHCHO C 2H 4O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H10Z C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5CHOY C 4H 6O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H7OHY C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H8OOY C 4H 8O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H10Y C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H10Y2 C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.14508517E+02 0.24775539E-01-0.80467398E-05 0.12386545E-08-0.74237864E-13 2 0.31903359E+04-0.48266518E+02-0.80809247E+00 0.60717862E-01-0.34399789E-04 3 0.59037295E-08 0.96824317E-12 0.79453696E+04 0.32955433E+02 4 C4H7OOHY C 4H 8O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H7CHOY C 5H 8O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H9OHY C 5H 10O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C5H10OOY C 5H 10O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H12Y C 6H 12O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 MEPENTENE C 6H 12O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C8H14Y2 C 8H 14O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H4O#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.47758E+00 1.35869E-02 -5.00744E-06 8.41742E-10 -5.35809E-14 2 -8.75035E+03 -1.34620E+00 -9.24908E-01 2.64513E-02 -1.34725E-05 3 3.74058E-10 1.40310E-12 -7.13279E+03 2.71327E+01 4 C3H6O#3 C 3H 6O 1 G 0300.00 5000.00 1000.00 1 7.29482E+00 1.84105E-02 -6.54108E-06 1.07188E-09 -6.70432E-14 2 -1.50956E+04 -1.44063E+01 9.39739E-02 3.50454E-02 -2.55405E-05 3 1.69102E-08 -6.38433E-12 -1.25752E+04 2.45001E+01 4 C3H6O#4 C 3H 6O 1 G 0300.00 5000.00 1000.00 1 -2.80859E-01 3.28683E-02 -1.41730E-05 2.66755E-09 -1.84356E-13 2 -1.13051E+04 2.38104E+01 1.54114E+00 1.02641E-02 4.43080E-05 3 -5.54504E-08 2.02306E-11 -1.08722E+04 1.88571E+01 4 C4H8O#3 C 4H 8O 1 G 0300.00 5000.00 1000.00 1 1.02213E+01 2.28701E-02 -7.87010E-06 1.25802E-09 -7.71748E-14 2 -2.07685E+04 -3.08924E+01 3.00017E-01 4.06897E-02 -4.65186E-06 3 -1.90722E-08 9.14111E-12 -1.75909E+04 2.26848E+01 4 C4H8O#4 C 4H 8O 1 G 0300.00 5000.00 1000.00 1 1.30433E+00 3.95118E-02 -1.64530E-05 3.01967E-09 -2.04871E-13 2 -1.56900E+04 1.67274E+01 1.07044E+00 2.17871E-02 4.16313E-05 3 -6.04209E-08 2.31092E-11 -1.47579E+04 2.23439E+01 4 C4H8O#5 C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 -2.21935E+04 1.81160E+01 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 -2.21935E+04 1.81160E+01 4 C3H6O2#3 C 3H 6O 2 G 0300.00 5000.00 1000.00 1 7.14770E+00 2.20211E-02 -8.03402E-06 1.34027E-09 -8.48272E-14 2 -3.95477E+04 -1.25005E+01 -2.40022E+00 4.48041E-02 -1.80125E-05 3 -9.05029E-09 7.04130E-12 -3.68926E+04 3.73425E+01 4 C3H6O2#4 C 3H 6O 2 G 0300.00 5000.00 1000.00 1 2.21053E+00 3.11315E-02 -1.27470E-05 2.31122E-09 -1.55415E-13 2 -3.53955E+04 1.40619E+01 -7.51281E+00 6.92567E-02 -7.27681E-05 3 4.43925E-08 -1.07214E-11 -3.31348E+04 6.17281E+01 4 C5H10O#3 C 5H 10O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H10O#3 C 6H 10O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H3O2#4COOOH C 3H 4O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H3O#4COOOH C 3H 4O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5O#4COOOH C 4H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5O#5COOOH C 4H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 R21C3H5Y C 3H 5O 0 G 0300.00 5000.00 1000.00 1 5.41200E+00 1.44279E-02 -4.43667E-06 6.53511E-10 -3.78082E-14 2 1.70595E+04 -4.81456E+00 -4.48690E-01 3.20045E-02 -2.25480E-05 3 7.66260E-09 -6.52806E-13 1.85398E+04 2.49661E+01 4 sC3H5 C 3H 5O 0 G 0300.00 5000.00 1000.00 1 5.06679E+00 1.37501E-02 -4.01996E-06 5.70933E-10 -3.21989E-14 2 2.94207E+04 -8.06278E-01 6.09852E-01 2.84211E-02 -2.24851E-05 3 1.13938E-08 -2.59547E-12 3.05041E+04 2.15759E+01 4 tC3H5 C 3H 5O 0 G 0300.00 5000.00 1000.00 1 4.35898E+00 1.43429E-02 -4.21988E-06 6.02520E-10 -3.41316E-14 2 2.87564E+04 3.62231E+00 1.51966E+00 2.20435E-02 -1.08828E-05 3 2.15083E-09 2.37797E-13 2.95249E+04 1.82825E+01 4 R24C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 5.26858E+00 1.86232E-02 -5.65101E-06 8.24584E-10 -4.74012E-14 2 8.59833E+03 -2.46974E+00 9.27577E-01 2.96392E-02 -1.16173E-05 3 -2.99230E-09 3.08904E-12 9.74704E+03 1.99722E+01 4 R25C3H6OH C 3H 7O 1 G 0300.00 5000.00 1000.00 1 1.06853E+01 1.32747E-02 -3.32278E-06 4.19608E-10 -2.17114E-14 2 -1.20788E+04 -2.66933E+01 8.98626E-01 4.07515E-02 -3.63972E-05 3 2.17116E-08 -5.90986E-12 -9.15112E+03 2.43454E+01 4 R26C3H6OH C 3H 7O 1 G 0300.00 5000.00 1000.00 1 1.21806E+01 1.21511E-02 -2.98724E-06 3.72214E-10 -1.90781E-14 2 -1.38142E+04 -3.63128E+01 -1.02814E+00 5.14798E-02 -4.85164E-05 3 2.50305E-08 -5.25234E-12 -1.02113E+04 3.14548E+01 4 R27C3H6OOH C 3H 7O 2 G 0300.00 5000.00 1000.00 1 1.38032E+01 1.25145E-02 -2.99567E-06 3.65614E-10 -1.84538E-14 2 -4.14999E+03 -4.01390E+01 1.79245E+00 4.81646E-02 -4.60604E-05 3 2.62519E-08 -6.46414E-12 -7.91815E+02 2.16932E+01 4 R28C3H6OOH C 3H 7O 2 G 0300.00 5000.00 1000.00 1 1.50332E+01 1.14968E-02 -2.67163E-06 3.16732E-10 -1.55368E-14 2 -7.53113E+03 -4.74429E+01 3.97669E-01 5.73200E-02 -5.96743E-05 3 3.41718E-08 -8.05761E-12 -3.66165E+03 2.70592E+01 4 R29C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.73125E+00 2.37880E-02 -7.32194E-06 1.07963E-09 -6.25284E-14 2 4.66916E+03 -1.28601E+01 2.59734E-01 4.63002E-02 -3.08637E-05 3 1.04408E-08 -9.04074E-13 6.55986E+03 2.51000E+01 4 R30C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 8.37564E+00 2.33434E-02 -7.18929E-06 1.06000E-09 -6.13594E-14 2 3.95673E+03 -1.81633E+01 -1.27500E+00 5.39217E-02 -4.19539E-05 3 1.75003E-08 -2.65793E-12 6.31568E+03 3.04740E+01 4 R31C3H7OO C 3H 7O 2 G 0300.00 5000.00 1000.00 1 1.36333E+01 1.35760E-02 -3.46244E-06 4.44745E-10 -2.33687E-14 2 -1.05995E+04 -4.33376E+01 6.21391E-01 4.71521E-02 -3.48428E-05 3 1.31535E-08 -1.92195E-12 -6.71302E+03 2.48980E+01 4 R32C4H9OO C 4H 9O 2 G 0300.00 5000.00 1000.00 1 1.58522E+01 1.90655E-02 -5.20132E-06 7.01589E-10 -3.81205E-14 2 -1.41842E+04 -5.32522E+01 7.06940E-01 5.70736E-02 -3.73723E-05 3 1.01403E-08 -1.76347E-13 -9.65133E+03 2.63331E+01 4 !Polynome Thergas! R33C3H5OOZ C 3H 5O 2 G 0300.00 5000.00 1000.00 1 0.89013214E+01 0.15892209E-01-0.48132397E-05 0.70369227E-09-0.40632496E-13 2 0.74672490E+04-0.16607231E+02-0.75780652E-01 0.45762524E-01-0.38368606E-04 3 0.15346226E-07-0.20289395E-11 0.94313428E+04 0.27927998E+02 4 !Polynome Exgas! !R33C3H5OOZ C 3H 5O 2 G 0300.00 5000.00 1000.00 1 ! 1.34335E+01 9.05639E-03 -2.08116E-06 2.45124E-10 -1.19959E-14 2 ! 5.55177E+03 -4.22979E+01 -2.02483E-01 4.67203E-02 -4.09031E-05 3 ! 1.81451E-08 -3.12447E-12 9.44393E+03 2.84544E+01 4 R34C3H5OOZ C 3H 5O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 R35C3H5OOZ C 3H 5O 2 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 R36C3H7OO C 3H 7O 2 G 0300.00 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DONNEES THERMODYNAMIQUES SUPPLEMENTAIRES ! ! Ajout produits en C2+ C3H2 0H 2C 3 0 0G 0150.00 4000.00 1000.00 1 7.67098100E+00 2.74874900E-03-4.37094300E-07-6.45559900E-11 1.66388700E-14 2 6.25972200E+04-1.23689000E+01 3.16671400E+00 2.48257200E-02-4.59163700E-05 3 4.26801900E-08-1.48215200E-11 6.35042100E+04 8.86944600E+00 4 pC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.59767880E+01 0.11326920E-01-0.39663933E-05 0.64439298E-09-0.40119577E-13 2 0.19653348E+05-0.83392105E+01 0.20619018E+01 0.20599686E-01-0.10556581E-04 3 0.13453347E-08 0.47999533E-12 0.20849322E+05 0.12362522E+02 4 aC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.61134343E+01 0.11383390E-01-0.40368400E-05 0.66247352E-09-0.41576704E-13 2 0.20362814E+05-0.97686501E+01 0.11219990E+01 0.24131576E-01-0.14620023E-04 3 0.33471641E-08 0.90883478E-13 0.21810221E+05 0.16326361E+02 4 C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 0.58399329E+01 0.11620689E-01-0.49604905E-05 0.92780533E-09-0.63876428E-13 2 0.54842219E+05-0.61394157E+01 0.41007705E+01 0.20304346E-01-0.14845920E-04 3 0.30114733E-08 0.76815767E-12 0.54847371E+05 0.12307835E+01 4 C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 0.63549404E+01 0.15122039E-01-0.57226539E-05 0.98267505E-09-0.63638168E-13 2 0.33896547E+05-0.74671631E+01 0.15192467E+01 0.29964752E-01-0.19455949E-04 3 0.39837320E-08 0.64256348E-12 0.34997141E+05 0.16783657E+02 4 cC4H6 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.89762735E+01 0.17455665E-01-0.63610382E-05 0.10635568E-08-0.67594429E-13 2 0.24993229E+05-0.24260162E+02-0.23888779E+00 0.39345808E-01-0.22048607E-04 3 0.29083034E-08 0.10802864E-11 0.27801746E+05 0.24447674E+02 4 C4H6(12) 0C 4H 6 G 0300.00 5000.00 1000.00 1 .88417616E+01 .15843917E-01 -.53288832E-05 .83887475E-09 -.50956042E-13 2 .15358018E+05 -.21569241E+02 .13161099E+01 .32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 C4H6-1 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.83276472E+01 0.16502315E-01-0.56312797E-05 0.89907620E-09-0.55341236E-13 2 0.16017064E+05-0.18720215E+02 0.14775175E+01 0.33041432E-01-0.18198547E-04 3 0.32913221E-08 0.41783853E-12 0.18094027E+05 0.17427605E+02 4 C4H6-2 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.86370583E+01 0.15536721E-01-0.51298857E-05 0.80030371E-09-0.48487784E-13 2 0.13426500E+05-0.21647087E+02 0.19484946E+01 0.28219169E-01-0.11815486E-04 3 0.11804417E-08 0.25265242E-12 0.15847110E+05 0.15014225E+02 4 iC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 1.13140900E+01 5.01441400E-03-5.35044500E-07-2.82530900E-10 5.40327900E-14 2 5.18121100E+04-3.06243400E+01 6.54579900E+00 1.24247700E-02 5.60322600E-07 3 -5.63114100E-09 1.66521800E-12 5.35250300E+04-4.26408200E+00 4 nC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 0.81544113E+01 0.84533300E-02-0.22554141E-05 0.30141167E-09-0.16387794E-13 2 0.62419848E+05-0.15504528E+02 0.13556120E+01 0.32820366E-01-0.35109366E-04 3 0.20636321E-07-0.50605436E-11 0.63911547E+05 0.18002588E+02 4 iC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10582259E+02 0.10720760E-01-0.28693153E-05 0.38276077E-09-0.20698814E-13 2 0.36222949E+05-0.30770428E+02 0.17348084E+00 0.38783338E-01-0.32141885E-04 3 0.15195662E-07-0.32187031E-11 0.41294340E+05 0.23566441E+02 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 C6H2 C 6H 2O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H6 C 6H 6O 0 G 0300.00 5000.00 1000.00 1 1.30354E+01 1.84558E-02 -6.50404E-06 1.05888E-09 -6.58829E-14 2 3.66930E+04 -4.21936E+01 -1.37336E+00 5.44308E-02 -3.01877E-05 3 -1.98465E-09 5.08363E-12 4.07399E+04 3.29330E+01 4 lC6H8 C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.146938e+02 0.204192e-01 -0.67686e-05 0.10586e-08 -0.642339e-13 2 0.135930e+05 -0.522098e+02 -0.17798e+01 0.66552e-01 -0.4775385e-04 3 0.114158e-12 0.889272e-12 0.17882e+05 0.32255e+02 4 C6H4# C 6H 4O 0 G 0300.00 5000.00 1000.00 1 0.13753e+02 0.14800e-01 -0.59008e-05 0.10516e-08 -0.69939e-13 2 0.37491e+05 -0.53710e+02 -0.29583e+01 0.61820e-01 -0.47172e-04 3 0.10438e-07 0.14818e-11 0.41793e+05 0.31827e+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 0.59800462E-08 0.16549968E-11 0.90295186E+04 0.42635956E+02 4 C6H10# C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11050500E+02 0.32594997E-01-0.12011771E-04 0.20231115E-08-0.12917893E-12 2 -0.67873379E+04-0.38301155E+02-0.64386005E+01 0.77518739E-01-0.48530113E-04 3 0.97841397E-08 0.11553521E-11-0.17844912E+04 0.52936558E+02 4 C6H8# C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H9 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14508e+02 0.24775e-01 -0.80467e-05 0.12386e-08 -0.74237e-13 2 0.31903e+04 -0.48266e+02 -0.80809e+00 0.60717e-01 -0.34400e-04 3 0.59037e-08 0.96824e-12 0.79454e+04 0.32955e+02 4 C6H5# C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15801908E+02 0.12156577E-01-0.34783882E-05 0.48832310E-09-0.27425263E-13 2 0.42795688E+05-0.64239487E+02-0.12409741E+01 0.58695052E-01-0.38855585E-04 3 0.17310038E-08 0.46008601E-11 0.47125402E+05 0.23067396E+02 4 C6H7# C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.16631279E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.21558750E+05 0.26926006E+02 4 C6H9Z# C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.31776328E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.86383809E+04 0.50731293E+02 4 END REACTIONS ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! unimolecular initiations : C3H6Y=>R1H+R21C3H5Y 1.5D+14 0.000 86136.0 ! UI 1 KB C3H6Y=>R10C2H3V+R4CH3 9.0D+16 0.000 99813.8 ! UI 2 KB ! bimolecular initiations : C3H6Y+O2=>R3OOH+R21C3H5Y 1.9D+12 0.000 39140.0 ! BI 3 CN C3H6Y+O2=>R3OOH+sC3H5 2.0D+13 0.000 57600.0 ! BI 4 CN C3H6Y+O2=>R3OOH+tC3H5 2.0D+12 0.000 55600.0 ! BI 5 CN C3H6Y+C3H6Y=>R24C3H7+R21C3H5Y 1.6D+13 0.000 52650.0 ! BI 6 CW C3H6Y+C3H6Y=>R19C3H7+R21C3H5Y 8.3D+13 0.000 55530.0 ! BI 7 CN ! reaction ene C3H6Y+C3H6Y=C6H12Y 1.3D+02 2.500 36690.0 ! ENE MR 8 C3H6Y+C3H6Y=MEPENTENE 1.7D+03 2.100 35990.0 ! ENE MR 9 ! additions : R1H+C3H6Y=R24C3H7 1.3D+13 0.000 1560.0 ! AD 10 CN R1H+C3H6Y=R19C3H7 1.3D+13 0.000 3260.0 ! AD 11 CN R2OH+C3H6Y=R25C3H6OH 1.4D+12 0.000 -1040.0 ! AD 12 CN R2OH+C3H6Y=R26C3H6OH 1.4D+12 0.000 -1040.0 ! AD 13 CN !!!ABOVE 800 K replace by : !!C3H6Y+R2OH=R11C2H5+HCHO 1.37E+12 0.0 -1040.0 ! AD 12 CN !!C3H6Y+R2OH=R4CH3+CH3CHO 1.37E+12 0.0 -1040.0 ! AD 12 CN R3OOH+C3H6Y=C3H6O#3+R2OH 1.0D+12 0.000 14900.0 ! AD 14 CN R4CH3+C3H6Y=R29C4H9 1.7D+11 0.000 7400.0 ! AD 15 CN R4CH3+C3H6Y=R30C4H9 9.6D+10 0.000 8000.0 ! AD 16 CN B1O+C3H6Y=C2H4Z+HCHO 6.0E+04 2.560 -1130.0 ! AD 17 B1O+C3H6Y=R11C2H5+R5CHO 6.0E+04 2.560 -1130.0 ! AD 18 B1O+C3H6Y=R4CH3+R14CH3CO 6.0E+04 2.560 -1130.0 ! AD 19 ! additions des ROO. : R8CH3OO+C3H6Y=>C3H6O#3+R7CH3O 1.05E+11 0.0 14200.0 ! AD 20 R17C2H5OO+C3H6Y=>C3H6O#3+R15C2H5O 8.05E+11 0.0 16200.0 ! AD 21 R31C3H7OO+C3H6Y=>C3H6O#3+R108C3H7O 8.05E+11 0.0 16200.0 ! AD 22 R33C3H5OOZ+C3H6Y=>C3H6O#3+R111C3H5O 8.05E+11 0.0 16200.0 ! AD 23 R34C3H5OOZ+C3H6Y=>C3H6O#3+R116C3H5O 8.05E+11 0.0 16200.0 ! AD 24 R35C3H5OOZ+C3H6Y=>C3H6O#3+R117C3H5O 8.05E+11 0.0 16200.0 ! AD 25 R36C3H7OO+C3H6Y=>C3H6O#3+R115C3H7O 8.05E+11 0.0 16200.0 ! AD 26 R37C3H6OHOO+C3H6Y=>C3H6O#3+R112C3H6OHO 8.05E+11 0.0 16200.0 ! AD 27 R38C3H6OHOO+C3H6Y=>C3H6O#3+R113C3H6OHO 8.05E+11 0.0 16200.0 ! AD 28 R41C4H9OO+C3H6Y=>C3H6O#3+R118C4H9O 8.05E+11 0.0 16200.0 ! AD 29 R42C4H9OO+C3H6Y=>C3H6O#3+R119C4H9O 8.05E+11 0.0 16200.0 ! AD 30 ! additions with oxygen: R19C3H7+O2=R31C3H7OO 2.2D+19 -2.500 0.0 ! ADO 31 CN R20C4H9+O2=R32C4H9OO 2.2D+19 -2.500 0.0 ! ADO 32 CN R21C3H5Y+O2=R33C3H5OOZ 1.2D+10 0.000 -2300.0 ! ADO 33 sC3H5+O2=>R34C3H5OOZ 2.2D+19 -2.500 0.0 ! ADO 34 CN R34C3H5OOZ=>sC3H5+O2 5.4D+21 -2.500 32500.0 ! 35 tC3H5+O2=>R35C3H5OOZ 2.2D+19 -2.500 0.0 ! ADO 36 CN R35C3H5OOZ=>tC3H5+O2 5.4D+21 -2.500 32500.0 ! 37 R24C3H7+O2=R36C3H7OO 2.2D+19 -2.500 0.0 ! ADO 38 CN R25C3H6OH+O2=R37C3H6OHOO 2.2D+19 -2.500 0.0 ! ADO 39 CN R26C3H6OH+O2=R38C3H6OHOO 2.2D+19 -2.500 0.0 ! ADO 40 CN R27C3H6OOH+O2=R39C3H6OOOOH 2.2D+19 -2.500 0.0 ! ADO 41 CN R28C3H6OOH+O2=R40C3H6OOOOH 2.2D+19 -2.500 0.0 ! ADO 42 CN R29C4H9+O2=R41C4H9OO 2.2D+19 -2.500 0.0 ! ADO 43 CN R30C4H9+O2=R42C4H9OO 2.2D+19 -2.500 0.0 ! ADO 44 CN R43C3H6OOH+O2=R64C3H6OOOOH 2.2D+19 -2.500 0.0 ! ADO 45 CN R44C4H8OOH+O2=R65C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 46 CN R45C4H8OOH+O2=R66C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 47 CN R46C4H8OOH+O2=R67C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 48 CN R47C3H4OOHZ+O2=>R69C3H4OOOOHZ 2.2D+19 -2.500 0.0 ! ADO 49 CN R69C3H4OOOOHZ=>R47C3H4OOHZ+O2 5.4D+21 -2.500 32500.0 ! 50 R48C3H4OOHZ+O2=>R70C3H4OOOOHZ 2.2D+19 -2.500 0.0 ! ADO 51 CN R70C3H4OOOOHZ=>R48C3H4OOHZ+O2 5.4D+21 -2.500 32500.0 ! 52 R49C3H4OOHZ+O2=>R71C3H4OOOOHZ 2.2D+19 -2.500 0.0 ! ADO 53 CN R71C3H4OOOOHZ=>R49C3H4OOHZ+O2 5.4D+21 -2.500 32500.0 ! 54 R50C3H4OOHZ+O2=>R72C3H4OOOOHZ 1.2D+10 0.000 -2300.0 ! ADO 55 CN R72C3H4OOOOHZ=>R50C3H4OOHZ+O2 8.0D+11 0.000 12740.0 ! 56 R51C3H4OOHZ+O2=>R73C3H4OOOOHZ 2.2D+19 -2.500 0.0 ! ADO 57 CN R73C3H4OOOOHZ=>R51C3H4OOHZ+O2 5.4D+21 -2.500 32500.0 ! 58 R52C3H4OOHY+O2=>R74C3H4OOOOHZ 1.2D+10 0.000 -2300.0 ! ADO 59 CN R74C3H4OOOOHZ=>R52C3H4OOHY+O2 8.0D+11 0.000 12740.0 ! 60 R53C3H5OHOOH+O2=R75C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 61 CN R54C3H5OHOOH+O2=R76C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 62 CN R56C3H5OHOOH+O2=R77C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 63 CN R58C3H5OHOOH+O2=R78C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 64 CN R59C4H8OOH+O2=R79C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 65 CN R60C4H8OOH+O2=R80C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 66 CN R61C4H8OOH+O2=R81C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 67 CN R62C4H8OOH+O2=R82C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 68 CN R63C4H8OOH+O2=R83C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 69 CN R68C4H8OOH+O2=R84C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 70 CN R89C3H5OHOOH+O2=R85C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 71 CN R90C3H5OHOOH+O2=R86C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 72 CN R91C3H5OHOOH+O2=R87C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 73 CN R92C4H8OOH+O2=R88C4H8OOOOH 2.2D+19 -2.500 0.0 ! ADO 74 CN R97C3H5OHOOH+O2=R106C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 75 CN R99C3H6OH+O2=R93C3H6OHOO 2.2D+19 -2.500 0.0 ! ADO 76 CN R101C3H5OHOOH+O2=R109C3H5OHOOOOH 2.2D+19 -2.500 0.0 ! ADO 77 CN R102C3H6OH+O2=R94C3H6OHOO 2.2D+19 -2.500 0.0 ! ADO 78 CN R104C3H6OH+O2=R95C3H6OHOO 2.2D+19 -2.500 0.0 ! ADO 79 CN R105C4H9+O2=R96C4H9OO 2.2D+19 -2.500 0.0 ! ADO 80 CN ! isomerisations : sC3H5=R21C3H5Y 5.0D+13 0.000 37000.0 ! 81 tC3H5=R21C3H5Y 2.0D+13 0.000 47000.0 ! 82 R31C3H7OO=R27C3H6OOH 3.3D+09 1.000 32500.0 ! IS 83 KB R36C3H7OO=R28C3H6OOH 1.0D+10 1.000 35500.0 ! IS 84 KB R31C3H7OO=R43C3H6OOH 8.6D+08 1.000 28500.0 ! IS 85 KB R32C4H9OO=R44C4H8OOH 3.3D+09 1.000 32500.0 ! IS 86 KB R32C4H9OO=R45C4H8OOH 5.7D+08 1.000 25500.0 ! IS 87 KB R32C4H9OO=R46C4H8OOH 1.5D+08 1.000 25000.0 ! IS 88 KB R33C3H5OOZ=R47C3H4OOHZ 1.7D+09 1.000 40100.0 ! IS 89 R33C3H5OOZ=R48C3H4OOHZ 3.3D+09 1.000 37400.0 ! IS 90 R34C3H5OOZ=>R49C3H4OOHZ 9.7D+09 1.000 40100.0 ! IS 91 R49C3H4OOHZ=>R34C3H5OOZ 1.7D+09 1.000 24100.0 ! IS 92 R34C3H5OOZ=>R50C3H4OOHZ 5.0D+09 1.000 26900.0 ! IS 93 R50C3H4OOHZ=>R34C3H5OOZ 2.9D+08 1.000 18900.0 ! IS 94 R35C3H5OOZ=>R51C3H4OOHZ 1.9D+10 1.000 42600.0 ! IS 95 R51C3H4OOHZ=>R35C3H5OOZ 1.7D+09 1.000 24100.0 ! IS 96 R35C3H5OOZ=>R52C3H4OOHY 5.0D+09 1.000 32100.0 ! IS 97 R52C3H4OOHY=>R35C3H5OOZ 2.9D+08 1.000 24100.0 ! IS 98 R37C3H6OHOO=R53C3H5OHOOH 5.0D+09 1.000 35500.0 ! IS 99 KB R37C3H6OHOO=R54C3H5OHOOH 3.3D+09 1.000 32500.0 ! IS 100 KB R37C3H6OHOO=R2OH+CH3CHO+HCHO 2.9E+08 1.000 27100.0 ! IS 101 R38C3H6OHOO=R56C3H5OHOOH 1.7D+09 1.000 29500.0 ! IS 102 KB R38C3H6OHOO=R2OH+CH3CHO+HCHO 2.9E+08 1.000 27100.0 ! IS 103 R38C3H6OHOO=R58C3H5OHOOH 8.6D+08 1.000 28500.0 ! IS 104 KB R39C3H6OOOOH=R40C3H6OOOOH 4.9D+07 1.000 25000.0 ! IS 105 KB R41C4H9OO=R59C4H8OOH 5.0D+09 1.000 35500.0 ! IS 106 KB R41C4H9OO=R60C4H8OOH 3.3D+09 1.000 32500.0 ! IS 107 KB R41C4H9OO=R61C4H8OOH 8.6D+08 1.000 28500.0 ! IS 108 KB R42C4H9OO=R62C4H8OOH 1.7D+09 1.000 29500.0 ! IS 109 KB R42C4H9OO=R63C4H8OOH 1.7D+09 1.000 28500.0 ! IS 110 KB R46C4H8OOH=R68C4H8OOH 5.7D+08 1.000 17300.0 ! IS 111 KB R53C3H5OHOOH=R2OH+CH3CHO+HCHO 2.9D+08 1.000 19800.0 ! IS 112 R59C4H8OOH=R61C4H8OOH 8.6D+08 1.000 19800.0 ! IS 113 KB R65C4H8OOOOH=R79C4H8OOOOH 4.9D+07 1.000 25000.0 ! IS 114 KB R66C4H8OOOOH=R81C4H8OOOOH 8.5D+06 1.000 24010.0 ! IS 115 KB R69C3H4OOOOHZ=>R74C3H4OOOOHZ 4.9D+07 1.000 18000.0 ! IS 116 R74C3H4OOOOHZ=>R69C3H4OOOOHZ 4.9D+07 1.000 18000.0 ! IS 117 R70C3H4OOOOHZ=>R72C3H4OOOOHZ 4.9D+07 1.000 17000.0 ! IS 118 R72C3H4OOOOHZ=>R70C3H4OOOOHZ 4.9D+07 1.000 17000.0 ! IS 119 R71C3H4OOOOHZ=>R73C3H4OOOOHZ 2.9D+08 1.000 18000.0 ! IS 120 R73C3H4OOOOHZ=>R71C3H4OOOOHZ 2.9D+08 1.000 18000.0 ! IS 121 R75C3H5OHOOOOH=R85C3H5OHOOOOH 4.9D+07 1.000 19000.0 ! IS 122 ! H tert R76C3H5OHOOOOH=R86C3H5OHOOOOH 4.9D+07 1.000 19000.0 ! IS 123 ! H tert R77C3H5OHOOOOH=R87C3H5OHOOOOH 4.9D+07 1.000 19000.0 ! IS 124 ! H tert R82C4H8OOOOH=R88C4H8OOOOH 4.9D+07 1.000 25000.0 ! IS 125 KB R93C3H6OHOO=R89C3H5OHOOH 3.3D+09 1.000 32500.0 ! IS 126 KB R94C3H6OHOO=R90C3H5OHOOH 3.3D+09 1.000 32500.0 ! IS 127 KB R95C3H6OHOO=R91C3H5OHOOH 1.0D+10 1.000 35500.0 ! IS 128 KB R96C4H9OO=R92C4H8OOH 1.5D+10 1.000 35500.0 ! IS 129 KB R93C3H6OHOO=R97C3H5OHOOH 5.7D+08 1.000 25500.0 ! IS 130 KB R93C3H6OHOO=HCHO+R16C2H4OOH 2.9D+08 1.000 27100.0 ! IS 131 R94C3H6OHOO=R3OOH+C2H5CHO 1.7D+09 1.000 34100.0 ! IS 132 R94C3H6OHOO=R101C3H5OHOOH 8.6D+08 1.000 28500.0 ! IS 133 KB R95C3H6OHOO=R3OOH+C2H6CO 1.7D+09 1.000 34100.0 ! IS 134 R99C3H6OH=R108C3H7O 2.9D+08 1.000 19800.0 ! IS 135 R106C3H5OHOOOOH=R109C3H5OHOOOOH 8.5D+06 1.000 24010.0 ! IS 136 KB ! Internal addition R33C3H5OOZ=>R13CH2CHO+HCHO 1.7D+09 1.000 26400.0 ! IA 137 -0.2 ! Decomposition of OOQOOH into branching agents: R39C3H6OOOOH=>R2OH+C2H5COOOH 5.0D+09 1.000 35500.0 ! 138 KB DUPLICATE R39C3H6OOOOH=>R2OH+C2H5COOOH 3.3D+09 1.000 32500.0 ! 139 KB DUPLICATE R40C3H6OOOOH=>R2OH+C2H5COOOH 1.7D+09 1.000 29500.0 ! 140 KB DUPLICATE R40C3H6OOOOH=>R2OH+C2H5COOOH 8.6D+08 1.000 28500.0 ! 141 KB DUPLICATE R64C3H6OOOOH=>R2OH+C2H5COOOH 3.3D+09 1.000 32500.0 ! 142 KB DUPLICATE R64C3H6OOOOH=>R2OH+C2H5COOOH 5.7D+08 1.000 25500.0 ! 143 KB DUPLICATE R65C4H8OOOOH=>R2OH+C3H7COOOH 3.3D+09 1.000 32500.0 ! 144 KB DUPLICATE R65C4H8OOOOH=>R2OH+C3H7COOOH 3.3D+09 1.000 32500.0 ! 145 KB DUPLICATE R65C4H8OOOOH=>R2OH+C3H7COOOH 8.6D+08 1.000 28500.0 ! 146 KB DUPLICATE R66C4H8OOOOH=>R2OH+C3H7COOOH 5.0D+09 1.000 35500.0 ! 147 KB DUPLICATE R66C4H8OOOOH=>R2OH+C3H7COOOH 3.3D+09 1.000 32500.0 ! 148 KB DUPLICATE R66C4H8OOOOH=>R2OH+C3H7COOOH 5.7D+08 1.000 25500.0 ! 149 KB DUPLICATE R67C4H8OOOOH=>R2OH+C3H7COOOH 5.7D+08 1.000 25500.0 ! 150 KB DUPLICATE R67C4H8OOOOH=>R2OH+C3H7COOOH 5.7D+08 1.000 25500.0 ! 151 KB DUPLICATE R67C4H8OOOOH=>R2OH+C3H7COOOH 9.9D+07 1.000 22000.0 ! 152 KB DUPLICATE R69C3H4OOOOHZ=>R2OH+C2H3COOOHZ 5.7D+08 1.000 42600.0 ! 153 DUPLICATE R69C3H4OOOOHZ=>R2OH+C2H3COOOHZ 3.3D+09 1.000 29600.0 ! 154 DUPLICATE R70C3H4OOOOHZ=>R2OH+C2H3COOOHZ 2.9D+08 1.000 40100.0 ! 155 DUPLICATE R70C3H4OOOOHZ=>R2OH+C2H3COOOHZ 3.3D+09 1.000 24400.0 ! 156 DUPLICATE R71C3H4OOOOHZ=>R2OH+C2H3COOOHZ 5.0D+09 1.000 32100.0 ! 157 DUPLICATE R71C3H4OOOOHZ=>R2OH+C2H3COOOHZ 9.7D+09 1.000 40100.0 ! 158 DUPLICATE R72C3H4OOOOHZ=>R2OH+C2H3COOOHZ 1.7D+09 1.000 40100.0 ! 159 DUPLICATE R72C3H4OOOOHZ=>R2OH+C2H3COOOHZ 1.7D+09 1.000 34900.0 ! 160 DUPLICATE R73C3H4OOOOHZ=>R2OH+C2H3COOOHZ 5.0D+09 1.000 26900.0 ! 161 R74C3H4OOOOHZ=>R2OH+C2H3COOOHZ 3.3D+09 1.000 37400.0 ! 162 R75C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 29500.0 ! 163 KB DUPLICATE R75C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7D+08 1.000 25500.0 ! 164 KB DUPLICATE R75C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 4.9D+07 1.000 23600.0 ! 165 GLOB/Waddington DUPLICATE R76C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 34100.0 ! 166 GLOB/Waddington DUPLICATE R76C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 29500.0 ! 167 KB DUPLICATE R76C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 8.6D+08 1.000 28500.0 ! 168 KB DUPLICATE R77C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 34100.0 ! 169 GLOB/Waddington DUPLICATE R77C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.0D+09 1.000 35500.0 ! 170 KB DUPLICATE R77C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3D+09 1.000 32500.0 ! 171 KB DUPLICATE R78C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 29500.0 ! 172 KB DUPLICATE R78C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 2.9D+08 1.000 27100.0 ! 173 GLOB/Waddington DUPLICATE R78C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7D+08 1.000 25500.0 ! 174 KB DUPLICATE R79C4H8OOOOH=>R2OH+C3H7COOOH 1.7D+09 1.000 29500.0 ! 175 KB DUPLICATE R79C4H8OOOOH=>R2OH+C3H7COOOH 5.7D+08 1.000 25500.0 ! 176 KB DUPLICATE R79C4H8OOOOH=>R2OH+C3H7COOOH 1.5D+08 1.000 25000.0 ! 177 KB DUPLICATE R80C4H8OOOOH=>R2OH+C3H7COOOH 8.6D+08 1.000 28500.0 ! 178 KB DUPLICATE R80C4H8OOOOH=>R2OH+C3H7COOOH 1.7D+09 1.000 29500.0 ! 179 KB DUPLICATE R80C4H8OOOOH=>R2OH+C3H7COOOH 8.6D+08 1.000 28500.0 ! 180 KB DUPLICATE R81C4H8OOOOH=>R2OH+C3H7COOOH 3.3D+09 1.000 32500.0 ! 181 KB DUPLICATE R81C4H8OOOOH=>R2OH+C3H7COOOH 2.9D+08 1.000 22500.0 ! 182 KB DUPLICATE R81C4H8OOOOH=>R2OH+C3H7COOOH 1.5D+08 1.000 25000.0 ! 183 KB DUPLICATE R82C4H8OOOOH=>R2OH+C3H7COOOH 1.0D+10 1.000 35500.0 ! 184 KB DUPLICATE R82C4H8OOOOH=>R2OH+C3H7COOOH 3.3D+09 1.000 32500.0 ! 185 KB DUPLICATE R83C4H8OOOOH=>R2OH+C3H7COOOH 1.7D+09 1.000 29500.0 ! 186 KB DUPLICATE R83C4H8OOOOH=>R2OH+C3H7COOOH 8.6D+08 1.000 28500.0 ! 187 KB DUPLICATE R83C4H8OOOOH=>R2OH+C3H7COOOH 5.7D+08 1.000 25500.0 ! 188 KB DUPLICATE R84C4H8OOOOH=>R2OH+C3H7COOOH 3.3D+09 1.000 32500.0 ! 189 KB DUPLICATE R84C4H8OOOOH=>R2OH+C3H7COOOH 5.7D+08 1.000 25500.0 ! 190 KB DUPLICATE R84C4H8OOOOH=>R2OH+C3H7COOOH 1.5D+08 1.000 25000.0 ! 191 KB DUPLICATE R85C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3D+09 1.000 32500.0 ! 192 KB DUPLICATE R85C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 2.9D+08 1.000 27100.0 ! 193 KB/Waddington DUPLICATE R85C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3D+09 1.000 32500.0 ! 194 KB DUPLICATE R86C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.0D+09 1.000 35500.0 ! 195 KB DUPLICATE R86C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 29500.0 ! 196 KB DUPLICATE R86C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 2.9D+08 1.000 27100.0 ! 197 KB/Waddington DUPLICATE R87C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 2.9D+08 1.000 27100.0 ! 198 KB/Waddington DUPLICATE R87C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 8.6D+08 1.000 28500.0 ! 199 KB DUPLICATE R88C4H8OOOOH=>R2OH+C3H7COOOH 1.7D+09 1.000 28500.0 ! 200 KB R106C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 1.7D+09 1.000 35000.0 ! 201 KB DUPLICATE R106C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3D+09 1.000 32500.0 ! 202 KB DUPLICATE R106C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 5.7D+08 1.000 25500.0 ! 203 KB DUPLICATE R109C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 3.3D+09 1.000 32500.0 ! 204 KB DUPLICATE R109C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 2.9D+08 1.000 22500.0 ! 205 KB DUPLICATE R109C3H5OHOOOOH=>R2OH+C2H4OHCOOOH 4.9D+07 1.000 24500.0 ! 206 KB DUPLICATE ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0D+13 0.000 31000.0 ! DE 207 CN R20C4H9=>R11C2H5+C2H4Z 2.0D+13 0.000 28700.0 ! DE 208 CW R21C3H5Y=>R1H+aC3H4 1.4D+13 0.000 60000.0 ! DE 209 !sC3H5=>R4CH3+C2H2 3.0D+12 0.000 38500.0 ! DE 210 CN !sC3H5=>R1H+pC3H4 1.4D+13 0.000 35000.0 ! DE 211 !tC3H5=>R1H+pC3H4 2.8D+13 0.000 38000.0 ! DE 212 !tC3H5=>R1H+aC3H4 4.2D+13 0.000 40000.0 ! DE 213 sC3H5=>R4CH3+C2H2 3.0D+12 0.000 36000.0 ! DE 210 sC3H5=>R1H+pC3H4 1.4D+13 0.000 36500.0 ! DE 211 tC3H5=>R1H+pC3H4 8.0D+12 0.000 38000.0 ! DE 212 tC3H5=>R1H+aC3H4 3.0D+13 0.000 40000.0 ! DE 213 R26C3H6OH=>R4CH3+CH3CHO 2.0D+13 0.000 31000.0 ! DE 214 R27C3H6OOH=>R3OOH+C3H6Y 8.5D+12 0.000 26000.0 ! DE 215 R28C3H6OOH=>R3OOH+C3H6Y 8.5D+12 0.000 26000.0 ! DE 216 R28C3H6OOH=>R4CH3+C2H3OOH 2.0D+13 0.000 31000.0 ! DE 217 R43C3H6OOH=>C2H4Z+R2OH+HCHO 2.0D+13 0.000 28700.0 ! DE 218 R44C4H8OOH=>R3OOH+C4H8Y 8.5D+12 0.000 26000.0 ! DE 219 CR R44C4H8OOH=>R4CH3+C3H5OOHZ 2.0D+13 0.000 31000.0 ! DE 220 CN R45C4H8OOH=>R2OH+HCHO+C3H6Y 2.0D+13 0.000 28700.0 ! DE 221 R46C4H8OOH=>R16C2H4OOH+C2H4Z 2.0D+13 0.000 28700.0 ! DE 222 CW R47C3H4OOHZ=>R3OOH+aC3H4 7.9D+12 0.000 26000.0 ! DE 223 R48C3H4OOHZ=>R2OH+HCHO+C2H2 2.0D+13 0.000 38000.0 ! DE 224 R49C3H4OOHZ=>pC3H4+R3OOH 4.0D+10 0.000 36000.0 ! DE 225 R51C3H4OOHZ=>R3OOH+pC3H4 4.0D+10 0.000 36000.0 ! DE 226 R51C3H4OOHZ=>R4CH3+R2OH+R12CHCOZ 2.0D+13 0.000 38500.0 ! DE 227 R52C3H4OOHY=>R3OOH+aC3H4 7.9D+12 0.000 26000.0 ! DE 228 CN R53C3H5OHOOH=>R3OOH+C3H5OHZ 8.5D+12 0.000 26000.0 ! DE 229 CR R53C3H5OHOOH=>R6CH2OH+C2H3OOH 2.0D+13 0.000 28700.0 ! DE 230 R54C3H5OHOOH=>R3OOH+C2H5CHO 8.5D+12 0.000 26000.0 ! DE 231 CR R54C3H5OHOOH=>R4CH3+CH2OOHCHO 2.0D+13 0.000 31000.0 ! DE 232 R56C3H5OHOOH=>R3OOH+C2H6CO 8.5D+12 0.000 26000.0 ! DE 233 CR R58C3H5OHOOH=>R2OH+C3H5OOHZ 6.2D+11 0.000 23650.0 ! DE 234 R58C3H5OHOOH=>CH3CHO+R2OH+HCHO 2.0D+13 0.000 28700.0 ! DE 235 R59C4H8OOH=>R3OOH+C4H8Y 8.5D+12 0.000 26000.0 ! DE 236 CR R59C4H8OOH=>R11C2H5+C2H3OOH 2.0D+13 0.000 28700.0 ! DE 237 R60C4H8OOH=>R3OOH+C4H8Y 8.5D+12 0.000 26000.0 ! DE 238 CR R60C4H8OOH=>R4CH3+C3H5OOHZ 2.0D+13 0.000 31000.0 ! DE 239 CN R61C4H8OOH=>C2H4Z+R2OH+CH3CHO 2.0D+13 0.000 28700.0 ! DE 240 R62C4H8OOH=>R3OOH+C4H8Y 8.5D+12 0.000 26000.0 ! DE 241 CR R63C4H8OOH=>R4CH3+C3H5OOHZ 2.0D+13 0.000 31000.0 ! DE 242 CN R63C4H8OOH=>C3H6Y+HCHO+R2OH 2.0D+13 0.000 28700.0 ! DE 243 R68C4H8OOH=>R2OH+C3H7CHO 1.0D+09 0.000 7500.0 ! DE 244 CW R68C4H8OOH=>R11C2H5+C2H3OOH 2.0D+13 0.000 28700.0 ! DE 245 R89C3H5OHOOH=>R2OH+C3H5OOHZ 6.2D+11 0.000 23650.0 ! DE 246 CR R89C3H5OHOOH=>R3OOH+C3H5OHZ 8.5D+12 0.000 26000.0 ! DE 247 CR R90C3H5OHOOH=>R2OH+C3H5OOHZ 6.2D+11 0.000 23650.0 ! DE 248 CR R90C3H5OHOOH=>R3OOH+C2H5CHO 8.5D+12 0.000 26000.0 ! DE 249 CR R91C3H5OHOOH=>R2OH+C3H5OOHY 6.2D+11 0.000 23650.0 ! DE 250 CR R91C3H5OHOOH=>R3OOH+C2H6CO 8.5D+12 0.000 26000.0 ! DE 251 CR R92C4H8OOH=>R3OOH+C4H8Y 8.5D+12 0.000 26000.0 ! DE 252 CR R92C4H8OOH=>R4CH3+C3H5OOHY 4.0D+13 0.000 31000.0 ! DE 253 CN R97C3H5OHOOH=>CH3CHO+HCHO+R2OH 2.0D+13 0.000 28700.0 ! DE 254 R99C3H6OH=>R6CH2OH+C2H4Z 2.0D+13 0.000 28700.0 ! DE 255 CW R108C3H7O=>R11C2H5+HCHO 2.0D+13 0.000 15000.0 ! DE 256 CW R111C3H5O=>HCHO+R10C2H3V 1.0D+11 0.000 25000.0 ! DE 257 R111C3H5O=>C2H3CHO+R1H 2.0D+13 0.000 24000.0 ! DE 258 R112C3H6OHO=>CH3CHO+R6CH2OH 2.0D+13 0.000 15000.0 ! DE 259 R113C3H6OHO=>HCHO+R15C2H5O 2.0D+13 0.000 15000.0 ! DE 260 R114C3H5OHOOOH=>HCHO+R3OOH+CH3CHO 2.0D+13 0.000 15000.0 ! DE 261 R115C3H7O=>R4CH3+CH3CHO 4.0D+13 0.000 31000.0 ! DE 262 R116C3H5O=>C2H3CHO+R1H 2.0D+13 0.000 24000.0 ! DE 263 R117C3H5O=>CH2COZ+R4CH3 2.0D+13 0.000 38500.0 ! DE 264 R118C4H9O=>R4CH3+C2H5CHO 2.0D+13 0.000 15000.0 ! DE 265 R118C4H9O=>R11C2H5+CH3CHO 2.0D+13 0.000 15000.0 ! DE 266 R119C4H9O=>R24C3H7+HCHO 2.0D+13 0.000 15000.0 ! DE 267 ! decomposition to o-rings : R27C3H6OOH=>R2OH+C3H6O#3 1.0D+12 0.000 16500.0 ! OR 268 CR R28C3H6OOH=>R2OH+C3H6O#3 1.0D+12 0.000 16500.0 ! OR 269 CR R43C3H6OOH=>R2OH+C3H6O#4 2.0D+11 0.000 15500.0 ! OR 270 CR R44C4H8OOH=>R2OH+C4H8O#3 1.0D+12 0.000 16500.0 ! OR 271 CR R45C4H8OOH=>R2OH+C4H8O#4 2.0D+11 0.000 15500.0 ! OR 272 CR R46C4H8OOH=>R2OH+C4H8O#5 6.0D+10 0.000 9000.0 ! OR 273 CR R53C3H5OHOOH=>R2OH+C3H6O2#3 1.0D+12 0.000 17500.0 ! OR 274 CR +1KCAL R54C3H5OHOOH=>R2OH+C3H6O2#3 1.0D+12 0.000 17500.0 ! OR 275 CR +1KCAL R56C3H5OHOOH=>R2OH+C3H6O2#3 1.0D+12 0.000 17500.0 ! OR 276 CR +1KCAL R58C3H5OHOOH=>R2OH+C3H6O2#4 2.0D+11 0.000 16500.0 ! OR 277 CR +1KCAL R59C4H8OOH=>R2OH+C4H8O#3 1.0D+12 0.000 16500.0 ! OR 278 CR R60C4H8OOH=>R2OH+C4H8O#3 1.0D+12 0.000 16500.0 ! OR 279 CR R61C4H8OOH=>R2OH+C4H8O#4 2.0D+11 0.000 15500.0 ! OR 280 CR R62C4H8OOH=>R2OH+C4H8O#3 1.0D+12 0.000 16500.0 ! OR 281 CR R63C4H8OOH=>R2OH+C4H8O#4 2.0D+11 0.000 15500.0 ! OR 282 CR R89C3H5OHOOH=>R2OH+C3H6O2#3 1.0D+12 0.000 17500.0 ! OR 283 CR +1KCAL R90C3H5OHOOH=>R2OH+C3H6O2#3 1.0D+12 0.000 17500.0 ! OR 284 CR +1KCAL R91C3H5OHOOH=>R2OH+C3H6O2#3 1.0D+12 0.000 17500.0 ! OR 285 CR +1KCAL R92C4H8OOH=>R2OH+C4H8O#3 1.0D+12 0.000 16500.0 ! OR 286 CR R97C3H5OHOOH=>R2OH+C3H6O2#4 2.0D+11 0.000 16500.0 ! OR 287 CR +1KCAL R101C3H5OHOOH=>R2OH+C3H6O2#4 2.0D+11 0.000 16500.0 ! OR 288 CR +1KCAL ! oxidations : R19C3H7+O2=>C3H6Y+R3OOH 1.6D+12 0.000 5000.0 ! OX 289 R21C3H5Y+O2=>aC3H4+R3OOH 1.0D+12 0.000 22730.0 ! OX 290 sC3H5+O2=>CH3CHO+R5CHO 4.6D+16 -1.390 1010.0 ! OX 291 tC3H5+O2=>HCHO+R14CH3CO 4.6D+16 -1.390 1010.0 ! OX 292 R24C3H7+O2=>C3H6Y+R3OOH 1.4D+12 0.000 5000.0 ! OX 293 R25C3H6OH+O2=>C3H5OHZ+R3OOH 7.0D+11 0.000 6000.0 ! OX 294 +1 R25C3H6OH+O2=>C2H5CHO+R3OOH 1.6D+12 0.000 6000.0 ! OX 295 +1 R26C3H6OH+O2=>C2H6CO+R3OOH 4.5D+11 0.000 6000.0 ! OX 296 +1 R29C4H9+O2=>C4H8Y+R3OOH 7.0D+11 0.000 5000.0 ! OX 297 DUPLICATE R29C4H9+O2=>C4H8Y+R3OOH 1.6D+12 0.000 5000.0 ! OX 298 DUPLICATE R30C4H9+O2=>C4H8Y+R3OOH 4.5D+11 0.000 5000.0 ! OX 299 R108C3H7O+O2=>C2H5CHO+R3OOH 1.6D+12 0.000 5000.0 ! OX 300 R111C3H5O+O2=>C2H3CHO+R3OOH 7.0D+11 0.000 5000.0 ! OX 301 R112C3H6OHO+O2=>C2H5OHCO+R3OOH 4.5D+11 0.000 5000.0 ! OX 302 C2H4OHCHO+R3OOH 7.0D+11 0.000 5000.0 ! OX 303 C2H6CO+R3OOH 4.5D+11 0.000 5000.0 ! OX 304 R116C3H5O+O2=>C2H3CHO+R3OOH 7.0D+11 0.000 5000.0 ! OX 305 R118C4H9O+O2=>C3H8CO+R3OOH 4.5D+11 0.000 5000.0 ! OX 306 R119C4H9O+O2=>C3H7CHO+R3OOH 1.6D+12 0.000 5000.0 ! OX 307 ! metathesis : B1O+C3H6Y=>R2OH+R21C3H5Y 1.7D+11 0.700 5900.0 ! ME 308 CW B1O+C3H6Y=>R2OH+sC3H5 1.2D+11 0.700 8690.0 ! ME 309 CW B1O+C3H6Y=>R2OH+tC3H5 6.0D+10 0.700 7630.0 ! ME 310 CW C3H6Y+R1H=>H2+R21C3H5Y 1.7D+05 2.500 2510.0 ! ME 311 CN C3H6Y+R1H=>H2+sC3H5 8.2D+05 2.500 12280.0 ! ME 312 CN C3H6Y+R1H=>H2+tC3H5 4.1D+05 2.500 9790.0 ! ME 313 CN C3H6Y+R2OH=>H2O+R21C3H5Y 3.0D+06 2.000 -298.0 ! ME 314 CN C3H6Y+R2OH=>H2O+sC3H5 2.2D+06 2.000 2780.0 ! ME 315 CN C3H6Y+R2OH=>H2O+tC3H5 1.1D+06 2.000 1450.0 ! ME 316 CN C3H6Y+R3OOH=>H2O2+R21C3H5Y 9.6D+03 2.600 13900.0 ! ME 317 CN C3H6Y+R4CH3=>CH4+R21C3H5Y 6.6D+00 3.500 5670.0 ! ME 318 CN C3H6Y+R4CH3=>CH4+sC3H5 1.4D+00 3.500 12900.0 ! ME 319 CN C3H6Y+R4CH3=>CH4+tC3H5 9.8D-01 3.500 11700.0 ! ME 320 CN C3H6Y+R5CHO=>HCHO+R21C3H5Y 1.1D+07 1.900 17000.0 ! ME 321 C3H6Y+R6CH2OH=>CH3OH+R21C3H5Y 6.0D+01 2.950 12000.0 ! ME 322 CN C3H6Y+R7CH3O=>CH3OH+R21C3H5Y 9.0D+01 2.950 12000.0 ! ME 323 CN C3H6Y+R11C2H5=>C2H6+R21C3H5Y 2.2D+00 3.500 6640.0 ! ME 324 CN ! metatheses avec les radicaux ROO. : C3H6Y+R8CH3OO=>CH3OOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 325 CN C3H6Y+R17C2H5OO=>C2H5OOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 326 C3H6Y+R31C3H7OO=>C3H7OOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 327 C3H6Y+R33C3H5OOZ=>C3H5OOHZ+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 328 CN C3H6Y+R34C3H5OOZ=>C3H5OOHZ+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 329 CN C3H6Y+R35C3H5OOZ=>C3H5OOHY+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 330 CN C3H6Y+R36C3H7OO=>C3H7OOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 331 C3H6Y+R37C3H6OHOO=>C3H6OHOOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 332 C3H6Y+R38C3H6OHOO=>C3H6OHOOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 333 C3H6Y+R41C4H9OO=>C4H9OOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 334 C3H6Y+R42C4H9OO=>C4H9OOH+R21C3H5Y 2.0D+12 0.000 17050.0 ! ME 335 ! dismutations : R31C3H7OO+R3OOH=>C3H7OOH+O2 2.0D+11 0.000 -1300.0 ! DI 336 CN R33C3H5OOZ+R3OOH=>C3H5OOHZ+O2 2.0D+11 0.000 -1300.0 ! DI 337 R34C3H5OOZ+R3OOH=>C3H5OOHZ+O2 2.0D+11 0.000 -1300.0 ! DI 338 R35C3H5OOZ+R3OOH=>C3H5OOHY+O2 2.0D+11 0.000 -1300.0 ! DI 339 R36C3H7OO+R3OOH=>C3H7OOH+O2 2.0D+11 0.000 -1300.0 ! DI 340 CN R37C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0D+11 0.000 -1300.0 ! DI 341 CN R38C3H6OHOO+R3OOH=>C3H6OHOOH+O2 2.0D+11 0.000 -1300.0 ! DI 342 CN R41C4H9OO+R3OOH=>C4H9OOH+O2 2.0D+11 0.000 -1300.0 ! DI 343 CN R42C4H9OO+R3OOH=>C4H9OOH+O2 2.0D+11 0.000 -1300.0 ! DI 344 CN ! dismutations with aC3H5: R3OOH+R21C3H5Y=>C3H6Y+O2 2.5D+10 1.000 3460.0 ! DI 345 ! .Y termination R21C3H5Y+R1H=>C3H6Y 9.61D+12 0.000 0.0 ! TER 346 R21C3H5Y+R2OH=>C3H5OHZ 6.64D+12 0.000 0.0 ! TER 347 R21C3H5Y+R3OOH=>C3H5OOHZ 1.00D+15 -0.800 0.0 ! TER 348 R21C3H5Y+R4CH3=>C4H8Y 1.79D+13 0.000 0.0 ! TER 349 R21C3H5Y+R5CHO=>C3H5CHOY 5.81D+12 0.000 0.0 ! TER 350 R21C3H5Y+R6CH2OH=>C4H7OHY 5.70D+12 0.000 0.0 ! TER 351 R21C3H5Y+R8CH3OO=>C4H8OOY 4.92D+12 0.000 0.0 ! TER 352 R21C3H5Y+R11C2H5=>C5H10Y 5.81D+12 0.000 0.0 ! TER 353 R21C3H5Y+R21C3H5Y=C6H10Y2 2.68D+12 0.000 0.0 ! TER 354 ! Vinyl termination sC3H5+R1H=>C3H6Y 9.61D+12 0.000 0.0 ! TER 355 sC3H5+R2OH=>C2H5CHO 6.64D+12 0.000 0.0 ! TER 356 sC3H5+R3OOH=>C3H5OOHZ 5.38D+12 0.000 0.0 ! TER 357 sC3H5+R4CH3=>C4H8Y 1.79D+13 0.000 0.0 ! TER 358 sC3H5+R5CHO=>C3H5CHOY 5.81D+12 0.000 0.0 ! TER 359 sC3H5+R6CH2OH=>C4H7OHY 5.70D+12 0.000 0.0 ! TER 360 sC3H5+R8CH3OO=>C4H8OOY 4.92D+12 0.000 0.0 ! TER 361 sC3H5+R11C2H5=>C5H10Y 5.81D+12 0.000 0.0 ! TER 362 tC3H5+R1H=>C3H6Y 9.61D+12 0.000 0.0 ! TER 363 tC3H5+R2OH=>C2H6CO 6.64D+12 0.000 0.0 ! TER 364 Iso immediate tC3H5+R3OOH=>C3H5OOHY 5.38D+12 0.000 0.0 ! TER 365 tC3H5+R4CH3=>C4H8Y 1.79D+13 0.000 0.0 ! TER 366 tC3H5+R5CHO=>C3H5CHOY 5.81D+12 0.000 0.0 ! TER 367 tC3H5+R6CH2OH=>C4H7OHY 5.70D+12 0.000 0.0 ! TER 368 tC3H5+R8CH3OO=>C4H8OOY 4.92D+12 0.000 0.0 ! TER 369 tC3H5+R11C2H5=>C5H10Y 5.81D+12 0.000 0.0 ! TER 370 tC3H5+R21C3H5Y=>C6H10Y2 5.29D+12 0.000 0.0 ! TER 371 sC3H5+R21C3H5Y=>C6H10Y2 5.29D+12 0.000 0.0 ! TER 372 tC3H5+sC3H5=>C6H10Y2 5.29D+12 0.000 0.0 ! TER 373 tC3H5+tC3H5=>C6H10Y2 2.64D+12 0.000 0.0 ! TER 374 sC3H5+sC3H5=>C6H10Y2 2.54D+12 0.000 0.0 ! TER 375 ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Hydroperoxide decomposition C2H3OOH=>R2OH+R13CH2CHO 7.0D+14 0.000 42000.0 ! DKH CH2OOHCHO=>R2OH+HCHO+R5CHO 7.0D+14 0.000 42000.0 ! C3H5OOHZ=>R2OH+R1H+C2H3CHO 7.0D+14 0.000 42000.0 ! DKH 347 C3H5OOHY=>R2OH+R4CH3+CH2COZ 7.0D+14 0.000 42000.0 ! DKH 348 C3H7OOH=>R2OH+CH3CHO+R4CH3 7.0D+14 0.000 42000.0 ! DKH 349 C4H7OOHY=>R2OH+CH3CHO+R10C2H3V 7.0D+14 0.000 42000.0 ! DKH 200 C4H8OOY=>R7CH3O+R1H+C2H3CHO 7.0D+14 0.000 42000.0 ! DKH 201 C4H9OOH=>R2OH+CH3CHO+R11C2H5 7.0D+14 0.000 42000.0 ! DKH 350 C5H10OOY=>R15C2H5O+R1H+C2H3CHO 7.0D+14 0.000 42000.0 ! DKH 204 ! Dihydroperoxide decomposition C3H5OH(OOH)2=>R2OH+CH3CHO+HCHO+R3OOH 7.0D+14 0.000 42000.0 ! C3H6(OOH)2=>R2OH+HCHO+R16C2H4OOH 7.0D+14 0.000 42000.0 ! C3H4(OOH)2=>2R2OH+HCHO+CH2COZ 7.0D+14 0.000 42000.0 ! C4H8(OOH)2=>2R2OH+2CH3CHO 7.0D+14 0.000 42000.0 ! ! Ketohydroperoxide decomposition C2H5COOOH=>R2OH+HCHO+B2CO+R4CH3 7.0D+14 0.000 42000.0 ! DK1 351 C3H7COOOH=>R2OH+HCHO+B2CO+R11C2H5 7.0D+14 0.000 42000.0 ! DK1 352 C2H4OHCOOOH=>R2OH+HCHO+R6CH2OH+B2CO 7.0D+14 0.000 42000.0 ! C2H3COOOHZ=>R2OH+B2CO+R13CH2CHO 7.0D+14 0.000 42000.0 ! ! Alkoholhydroperoxide decomposition C3H6OHOOH=>R2OH+CH3CHO+R6CH2OH 7.0D+14 0.000 42000.0 ! DKAH 207 ! Alcane reactions C3H8+R1H=>H2+R4CH3+C2H4Z 2.7D+07 2.000 5000.0 ! ALC 353 C3H8+R2OH=>H2O+R4CH3+C2H4Z 7.8D+06 2.000 -765.0 ! ALC 354 C3H8+R3OOH=>H2O2+R4CH3+C2H4Z 1.2D+12 0.000 15500.0 ! ALC 355 C3H8+R4CH3=>CH4+R4CH3+C2H4Z 6.0D+11 0.000 9600.0 ! ALC 356 C3H8+R8CH3OO=>CH3OOH+R4CH3+C2H4Z 9.1D+12 0.000 17500.0 ! ALC 357 C3H8+R11C2H5=>C2H6+R4CH3+C2H4Z 6.0D+11 0.000 11000.0 ! ALC 358 C4H10+R1H=>H2+R11C2H5+C2H4Z 2.7D+07 2.000 5000.0 ! ALC 359 C4H10+R2OH=>H2O+R11C2H5+C2H4Z 7.8D+06 2.000 -765.0 ! ALC 360 C4H10+R3OOH=>H2O2+R11C2H5+C2H4Z 1.2D+12 0.000 15500.0 ! ALC 361 C4H10+R4CH3=>CH4+R11C2H5+C2H4Z 6.0D+11 0.000 9600.0 ! ALC 362 C4H10+R8CH3OO=>CH3OOH+R11C2H5+C2H4Z 9.1D+12 0.000 17500.0 ! ALC 363 C4H10+R11C2H5=>C2H6+R11C2H5+C2H4Z 6.0D+11 0.000 11000.0 ! ALC 364 C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7D+07 2.000 5000.0 ! ALC 365 C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8D+06 2.000 -765.0 ! ALC 366 C5H12+R3OOH=>H2O2+R4CH3+2C2H4Z 1.2D+12 0.000 15500.0 ! ALC 367 C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0D+11 0.000 9600.0 ! ALC 368 C5H12+R8CH3OO=>CH3OOH+R4CH3+2C2H4Z 9.1D+12 0.000 17500.0 ! ALC 369 C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0D+11 0.000 11000.0 ! ALC 370 C6H14+R1H=>H2+R11C2H5+2C2H4Z 2.7D+07 2.000 5000.0 ! ALC 371 C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 7.8D+06 2.000 -765.0 ! ALC 372 C6H14+R3OOH=>H2O2+R11C2H5+2C2H4Z 1.2D+12 0.000 15500.0 ! ALC 373 C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0D+11 0.000 9600.0 ! ALC 374 C6H14+R8CH3OO=>CH3OOH+R11C2H5+2C2H4Z 9.1D+12 0.000 17500.0 ! ALC 375 C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0D+11 0.000 11000.0 ! ALC 376 C7H16+R1H=>H2+R4CH3+3C2H4Z 2.7D+07 2.000 5000.0 ! ALC 377 C7H16+R2OH=>H2O+R4CH3+3C2H4Z 7.8D+06 2.000 -765.0 ! ALC 378 C7H16+R3OOH=>H2O2+R4CH3+3C2H4Z 1.2D+12 0.000 15500.0 ! ALC 379 C7H16+R4CH3=>CH4+R4CH3+3C2H4Z 6.0D+11 0.000 9600.0 ! ALC 380 C7H16+R8CH3OO=>CH3OOH+R4CH3+3C2H4Z 9.1D+12 0.000 17500.0 ! ALC 381 C7H16+R11C2H5=>C2H6+R4CH3+3C2H4Z 6.0D+11 0.000 11000.0 ! ALC 382 C8H18+R1H=>H2+R11C2H5+3C2H4Z 2.7D+07 2.000 5000.0 ! ALC 383 C8H18+R2OH=>H2O+R11C2H5+3C2H4Z 7.8D+06 2.000 -765.0 ! ALC 384 C8H18+R3OOH=>H2O2+R11C2H5+3C2H4Z 1.2D+12 0.000 15500.0 ! ALC 385 C8H18+R4CH3=>CH4+R11C2H5+3C2H4Z 6.0D+11 0.000 9600.0 ! ALC 386 C8H18+R8CH3OO=>CH3OOH+R11C2H5+3C2H4Z 9.1D+12 0.000 17500.0 ! ALC 387 C8H18+R11C2H5=>C2H6+R11C2H5+3C2H4Z 6.0D+11 0.000 11000.0 ! ALC 388 !Decomposition des ethers avec fonction alcool (2 H ALKYLIQUES SECONDAIRES) C3H6O2#3+R1H=>H2+R5CHO+R10C2H3V+R2OH 8.9D+06 2.000 5000.0 ! DORS 239 C3H6O2#3+R2OH=>H2O+R5CHO+R10C2H3V+R2OH 2.6D+06 2.000 -770.0 ! DORS 240 C3H6O2#3+R4CH3=>CH4+R5CHO+R10C2H3V+R2OH 2.0D+11 0.000 9600.0 ! DORS 241 C3H6O2#3+R3OOH=>H2O2+R5CHO+R10C2H3V+R2OH 4.0D+11 0.000 15500.0 ! DORS 242 C3H6O2#3+R11C2H5=>C2H6+R5CHO+R10C2H3V+R2OH 2.0D+11 0.000 11000.0 ! DORS 243 ! Metatheses of oxiranes and furanes (4 H ALKYLIQUES SECONDAIRES) C3H6O2#4+R1H=>H2+.C3H5O2#4 1.8D+07 2.000 5000.0 ! DORS 244 C3H6O2#4+R2OH=>H2O+.C3H5O2#4 5.2D+06 2.000 -770.0 ! DORS 245 C3H6O2#4+R4CH3=>CH4+.C3H5O2#4 4.0D+11 0.000 9600.0 ! DORS 246 C3H6O2#4+R3OOH=>H2O2+.C3H5O2#4 8.0D+11 0.000 15500.0 ! DORS 247 C3H6O2#4+R11C2H5=>C2H6+.C3H5O2#4 4.0D+11 0.000 11000.0 ! DORS 248 ! O-ring decomposition C3H6O#3+R1H=>H2+CH2COZ+R4CH3 2.7D+07 2.000 5000.0 ! ??? 389 C3H6O#3+R2OH=>H2O+CH2COZ+R4CH3 7.8D+06 2.000 -765.0 ! ??? 390 C3H6O#3+R3OOH=>H2O2+CH2COZ+R4CH3 1.2D+12 0.000 15500.0 ! ??? 391 C3H6O#3+R4CH3=>CH4+CH2COZ+R4CH3 6.0D+11 0.000 9600.0 ! ??? 392 C3H6O#3+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 6.0D+11 0.000 9600.0 ! ??? 393 C3H6O#3+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0D+11 0.000 11000.0 ! ??? 394 C4H8O#3+R1H=>H2+CH2COZ+R11C2H5 2.7D+07 2.000 5000.0 ! ??? 395 C4H8O#3+R2OH=>H2O+CH2COZ+R11C2H5 7.8D+06 2.000 -765.0 ! ??? 396 C4H8O#3+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2D+12 0.000 15500.0 ! ??? 397 C4H8O#3+R4CH3=>CH4+CH2COZ+R11C2H5 6.0D+11 0.000 9600.0 ! ??? 398 C4H8O#3+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0D+11 0.000 9600.0 ! ??? 399 C4H8O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0D+11 0.000 11000.0 ! ??? 400 C5H10O#3+R1H=>H2+CH2COZ+R4CH3+C2H4Z 2.7D+07 2.000 5000.0 ! ??? 401 C5H10O#3+R2OH=>H2O+CH2COZ+R4CH3+C2H4Z 7.8D+06 2.000 -765.0 ! ??? 402 C5H10O#3+R3OOH=>H2O2+CH2COZ+R4CH3+C2H4Z 1.2D+12 0.000 15500.0 ! ??? 403 C5H10O#3+R4CH3=>CH4+CH2COZ+R4CH3+C2H4Z 6.0D+11 0.000 9600.0 ! ??? 404 C5H10O#3+R8CH3OO=>CH3OOH+CH2COZ+R4CH3+C2H4Z 6.0D+11 0.000 9600.0 ! ??? 405 C5H10O#3+R11C2H5=>C2H6+CH2COZ+R4CH3+C2H4Z 6.0D+11 0.000 11000.0 ! ??? 406 ! Metatheses of oxiranes and furanes C3H6O#4+R1H=>H2+C3H5O#4 2.7D+07 2.000 5000.0 ! ??? 407 C3H6O#4+R2OH=>H2O+C3H5O#4 7.8D+06 2.000 -765.0 ! ??? 408 C3H6O#4+R3OOH=>H2O2+C3H5O#4 1.2D+12 0.000 15500.0 ! ??? 409 C3H6O#4+R4CH3=>CH4+C3H5O#4 6.0D+11 0.000 9600.0 ! ??? 410 C3H6O#4+R8CH3OO=>CH3OOH+C3H5O#4 6.0D+11 0.000 9600.0 ! ??? 411 C3H6O#4+R11C2H5=>C2H6+C3H5O#4 6.0D+11 0.000 11000.0 ! ??? 412 C4H8O#4+R1H=>H2+C4H7O#4 2.7D+07 2.000 5000.0 ! ??? 413 C4H8O#4+R2OH=>H2O+C4H7O#4 7.8D+06 2.000 -765.0 ! ??? 414 C4H8O#4+R3OOH=>H2O2+C4H7O#4 1.2D+12 0.000 15500.0 ! ??? 415 C4H8O#4+R4CH3=>CH4+C4H7O#4 6.0D+11 0.000 9600.0 ! ??? 416 C4H8O#4+R8CH3OO=>CH3OOH+C4H7O#4 6.0D+11 0.000 9600.0 ! ??? 417 C4H8O#4+R11C2H5=>C2H6+C4H7O#4 6.0D+11 0.000 11000.0 ! ??? 418 C4H8O#5+R1H=>H2+C4H7O#5 2.7D+07 2.000 5000.0 ! ??? 419 C4H8O#5+R2OH=>H2O+C4H7O#5 7.8D+06 2.000 -765.0 ! ??? 420 C4H8O#5+R3OOH=>H2O2+C4H7O#5 1.2D+12 0.000 15500.0 ! ??? 421 C4H8O#5+R4CH3=>CH4+C4H7O#5 6.0D+11 0.000 9600.0 ! ??? 422 C4H8O#5+R8CH3OO=>CH3OOH+C4H7O#5 6.0D+11 0.000 9600.0 ! ??? 423 C4H8O#5+R11C2H5=>C2H6+C4H7O#5 6.0D+11 0.000 11000.0 ! ??? 424 ! decompositions of cyclo-ether radicals .C3H5O2#4=>R13CH2CHO+HCHO 5.0D+13 0.000 24800.0 ! ??? 274 C3H5O#4=>R5CHO+C2H4Z 5.0D+13 0.000 24800.0 ! ??? 425 C4H7O#4=>R13CH2CHO+C2H4Z 5.0D+13 0.000 24800.0 ! ??? 426 C4H7O#5=>R13CH2CHO+C2H4Z 5.0D+13 0.000 24800.0 ! ??? 427 ! Addition of oxygen on cyclo-ether radicals .C3H5O2#4+O2=>.OOC3H5O2#4 2.2D+19 -2.500 0.0 ! ??? 278 C3H5O#4+O2=>OOC3H5O#4 2.2D+19 -2.500 0.0 ! ??? 428 C4H7O#4+O2=>OOC4H7O#4 2.2D+19 -2.500 0.0 ! ??? 429 C4H7O#5+O2=>OOC4H7O#5 2.2D+19 -2.500 0.0 ! ??? 430 .OOC3H5O2#4=>.C3H5O2#4+O2 5.0D+22 -2.500 36000.0 ! ??? 282 OOC3H5O#4=>C3H5O#4+O2 5.0D+22 -2.500 36000.0 ! ??? 431 OOC4H7O#4=>C4H7O#4+O2 5.0D+22 -2.500 36000.0 ! ??? 432 OOC4H7O#5=>C4H7O#5+O2 5.0D+22 -2.500 36000.0 ! ??? 433 ! Isomerization of peroxy-radicals .OOC3H5O2#4=>.C3H4O2#4OOH 8.0D+13 0.000 25500.0 ! ??? 286 OOC3H5O#4=>C3H4O#4OOH 8.0D+13 0.000 25500.0 ! ??? 434 OOC4H7O#4=>C4H6O#4OOH 8.0D+13 0.000 25500.0 ! ??? 435 OOC4H7O#5=>C4H6O#5OOH 8.0D+13 0.000 25500.0 ! ??? 436 .C3H4O2#4OOH=>.OOC3H5O2#4 4.8D+12 0.000 19000.0 ! ??? 290 C3H4O#4OOH=>OOC3H5O#4 4.8D+12 0.000 19000.0 ! ??? 437 C4H6O#4OOH=>OOC4H7O#4 4.8D+12 0.000 19000.0 ! ??? 438 C4H6O#5OOH=>OOC4H7O#5 4.8D+12 0.000 19000.0 ! ??? 439 !Addition of oxygen on cyclo-peroxy radicals .C3H4O2#4OOH+O2=>.OOC3H4O2#4OOH 2.2D+19 -2.500 0.0 ! ??? 294 C3H4O#4OOH+O2=>OOC3H4O#4OOH 2.2D+19 -2.500 0.0 ! ??? 440 C4H6O#4OOH+O2=>OOC4H6O#4OOH 2.2D+19 -2.500 0.0 ! ??? 441 C4H6O#5OOH+O2=>OOC4H6O#5OOH 2.2D+19 -2.500 0.0 ! ??? 442 .OOC3H4O2#4OOH=>.C3H4O2#4OOH+O2 5.0D+22 -2.500 36000.0 ! ??? 298 OOC3H4O#4OOH=>C3H4O#4OOH+O2 5.0D+22 -2.500 36000.0 ! ??? 443 OOC4H6O#4OOH=>C4H6O#4OOH+O2 5.0D+22 -2.500 36000.0 ! ??? 444 OOC4H6O#5OOH=>C4H6O#5OOH+O2 5.0D+22 -2.500 36000.0 ! ??? 445 ! Formation of cyclo-ether ketohydroperoxydes .OOC3H4O2#4OOH=>R2OH+C2H3O2#4COOOH 1.0D+09 0.000 7500.0 ! ??? 302 OOC3H4O#4OOH=>R2OH+C2H3O#4COOOH 1.0D+09 0.000 7500.0 ! ??? 446 OOC4H6O#4OOH=>R2OH+C3H5O#4COOOH 1.0D+09 0.000 7500.0 ! ??? 447 OOC4H6O#5OOH=>R2OH+C3H5O#5COOOH 1.0D+09 0.000 7500.0 ! ??? 448 ! Decomposition of cyclo-ether ketohydroperoxydes C2H3O2#4COOOH=>2R2OH+CO2+CH2COZ 7.0D+14 0.000 42000.0 ! ??? 306 C2H3O#4COOOH=>R2OH+CO2+R13CH2CHO 7.0D+14 0.000 42000.0 ! ??? 449 C3H5O#4COOOH=>R2OH+CO2+R5CHO+C2H4Z 7.0D+14 0.000 42000.0 ! ??? 450 C3H5O#5COOOH=>R2OH+CO2+R5CHO+C2H4Z 7.0D+14 0.000 42000.0 ! ??? 451 !sous mecanisme du HDE C6H10Y2+O2=>.C6H9Y2+R3OOH 1.2D+15 0.0 38200.0 ! .C6H9Y2+O2=>R13CH2CHO+C3H5CHOY 5.0D+12 0.0 19210.0 ! OX ! Olefin reactions ! addition of H and CH3 on olefins C5H10Z+R1H=>R11C2H5+C3H6Y 7.2D+12 0.000 1300.0 ! ROL 452 C5H10Z+R4CH3=>R11C2H5+C4H8Y 1.7D+11 0.000 7400.0 ! ROL 453 C5H10Z+R4CH3=>C2H4Z+R4CH3+C3H6Y 9.6D+10 0.000 8000.0 ! ROL 454 C4H8Y+R1H=>C2H4Z+R11C2H5 7.2D+12 0.000 2900.0 ! ROL 456 C5H10Z+R1H=>2C2H4Z+R4CH3 7.2D+12 0.000 2900.0 ! ROL 457 C5H10Y+R1H=>R11C2H5+C3H6Y 7.2D+12 0.000 1300.0 ! ROL 505 C5H10Y+R1H=>2C2H4Z+R4CH3 7.2D+12 0.000 2900.0 ! ROL 510 C5H10Y+R4CH3=>R11C2H5+C4H8Y 1.7D+11 0.000 7400.0 ! ROL 506 C5H10Y+R4CH3=>C2H4Z+R4CH3+C3H6Y 9.6D+10 0.000 8000.0 ! ROL 507 C6H10Y2+R1H=>2C2H4Z+R10C2H3V 1.4D+13 0.000 2900.0 ! ROL 314 ! A*2 C6H10Y2+R4CH3=>C4H8Y+R21C3H5Y 3.4D+11 0.000 7400.0 ! ROL 315 ! A*2 ! addition of OH on olefins C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4D+12 0.000 -900.0 ! ALD 459 C5H10Z+R2OH=>R4CH3+C3H7CHO 1.4D+12 0.000 -900.0 ! ALD 460 C5H10Y+R2OH=>R4CH3+C3H7CHO 1.4D+12 0.000 -1040.0 ! ALD 513 C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.4D+12 0.000 -900.0 ! FOH 462 C5H10Z+R2OH=>HCHO+R11C2H5+C2H4Z 1.4D+12 0.000 -900.0 ! FOH 463 C5H10Y+R2OH=>HCHO+R11C2H5+C2H4Z 1.4D+12 0.000 -1040.0 ! FOH 516 C6H10Y2+R2OH=>R4CH3+C4H7CHOY 2.8D+12 0.000 -900.0 ! ALD 320 ! A*2 C6H10Y2+R2OH=>HCHO+R21C3H5Y+C2H4Z 2.8D+12 0.000 -900.0 ! FOH 321 ! ! addition of O on olefins C4H8Y+B1O=>CH2COZ+R11C2H5+R1H 3.4D+07 1.830 550.0 ! AOZ 464 C5H10Z+B1O=>CH2COZ+R4CH3+R1H+C2H4Z 3.4D+07 1.830 550.0 ! AOZ 464 C5H10Y+B1O=>CH2COZ+R4CH3+R1H+C2H4Z 3.4D+07 1.830 550.0 ! AOZ 517 C6H10Y2+B1O=>CH2COZ+R10C2H3V+R1H+C2H4Z 6.8D+07 1.830 550.0 ! AOZ 324 ! A*2 ! addition of OOH on olefins C4H8Y+R3OOH=>R2OH+C4H8O#3 1.0D+12 0.000 14400.0 ! FCY 465 C5H10Z+R3OOH=>R2OH+C5H10O#3 1.0D+12 0.000 14400.0 ! FCY 466 C5H10Y+R3OOH=>R2OH+C5H10O#3 1.0D+12 0.000 14400.0 ! FCY 519 C6H10Y2+R3OOH=>R2OH+C6H10O#3 2.0D+12 0.000 14400.0 ! FCY 327 ! A*2 ! olefin to dienes C5H10Z+R1H=>H2+C4H6Z2+R4CH3 1.7D+05 2.500 2490.0 ! FZZ 467 C5H10Z+R2OH=>H2O+C4H6Z2+R4CH3 3.1D+06 2.000 -300.0 ! FZZ 468 C5H10Z+R3OOH=>H2O2+C4H6Z2+R4CH3 9.6D+03 2.600 13900.0 ! FZZ 469 C5H10Z+R4CH3=>CH4+C4H6Z2+R4CH3 2.2D+00 3.500 5675.0 ! FZZ 470 C5H10Z+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 2.2D+00 3.500 5675.0 ! FZZ 471 C5H10Z+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.2D+00 3.500 6835.0 ! FZZ 472 C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 6.0D+10 0.700 7682.0 ! FZZ 473 C6H10Y2+R1H=>C4H6Z2+R10C2H3V+H2 1.1D+05 2.500 290.0 ! MES 340 ! A*2 C6H10Y2+R2OH=>C4H6Z2+R10C2H3V+H2O 6.0D+06 2.000 -1515.0 ! MES 341 ! A*2 C6H10Y2+R4CH3=>C4H6Z2+R10C2H3V+CH4 2.6D+00 3.500 3575.0 ! MES 342 ! A*2 C6H10Y2+R3OOH=>C4H6Z2+R10C2H3V+H2O2 1.3D+04 2.600 12400.0 ! MES 343 ! A*2 C6H10Y2+R11C2H5=>C4H6Z2+R10C2H3V+C2H6 2.8D+00 3.500 4335.0 ! MES 344 ! A*2 C6H10Y2+B1O=>C4H6Z2+R10C2H3V+R2OH 1.8D+11 0.700 3830.0 ! MES 345 ! Metathesis with YH C4H8Y+R1H=>.C4H7Y+H2 5.7D+04 2.500 290.0 ! MES 480 C4H8Y+R2OH=>.C4H7Y+H2O 3.0D+06 2.000 -1515.0 ! MES 481 C4H8Y+R3OOH=>.C4H7Y+H2O2 6.3D+03 2.600 12400.0 ! MES 482 C4H8Y+R4CH3=>.C4H7Y+CH4 1.3D+00 3.500 3575.0 ! MES 483 !C4H8Y+R8CH3OO=>.C4H7Y+CH3OOH 0.0D+00 0.000 0.0 ! MES 484 C4H8Y+R11C2H5=>.C4H7Y+C2H6 1.4D+00 3.500 4335.0 ! MES 485 C4H8Y+B1O=>.C4H7Y+R2OH 9.1D+10 0.700 3830.0 ! MES 487 ! Addition of .Y on YH .C4H7Y+C4H8Y=>R10C2H3V+3C2H4Z 6.0D+09 0.000 11400.0 ! ADY 490 ! Alkohol reactions C3H5OHZ+R1H=>H2+R2OH+aC3H4 4.1D+05 2.500 9800.0 ! AL 346 C3H5OHZ+R2OH=>H2O+R2OH+aC3H4 1.0D+06 2.000 1450.0 ! AL 347 C3H5OHZ+R4CH3=>CH4+R2OH+aC3H4 9.8D-01 3.500 306.0 ! AL 348 C3H5OHZ+B1O=>R2OH+R2OH+aC3H4 6.0D+10 0.700 7630.0 ! AL 349 C3H5OHY+R1H=>H2+R2OH+aC3H4 4.1D+05 2.500 9800.0 ! AL 346 C3H5OHY+R2OH=>H2O+R2OH+aC3H4 1.0D+06 2.000 1450.0 ! AL 347 C3H5OHY+R4CH3=>CH4+R2OH+aC3H4 9.8D-01 3.500 306.0 ! AL 348 C3H5OHY+B1O=>R2OH+R2OH+aC3H4 6.0D+10 0.700 7630.0 ! AL 349 C3H7OH+R1H=>H2+R2OH+C3H6Y 9.0D+06 2.000 5000.0 ! AL 492 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 1.3D+09 1.250 700.0 ! AL 493 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 4.0D+11 0.000 15500.0 ! AL 494 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 2.0D+11 0.000 9600.0 ! AL 495 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 3.0D+12 0.000 17500.0 ! AL 496 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 2.0D+11 0.000 11000.0 ! AL 497 C4H9OH+R1H=>H2+R2OH+C4H8Y 9.0D+06 2.000 5000.0 ! AL 498 C4H9OH+R1H=>H2+R4CH3+C2H6CO 4.2D+06 2.000 2400.0 ! AL 499 C4H9OH+R2OH=>H2O+R2OH+C4H8Y 1.3D+09 1.250 700.0 ! AL 500 C4H9OH+R2OH=>H2O+R4CH3+C2H6CO 4.0D+12 0.000 443.0 ! AL 501 C4H9OH+R3OOH=>H2O2+R2OH+C4H8Y 4.0D+11 0.000 15500.0 ! AL 502 C4H9OH+R3OOH=>H2O2+R4CH3+C2H6CO 1.0D+12 0.000 14000.0 ! AL 503 C4H9OH+R4CH3=>CH4+R2OH+C4H8Y 2.0D+11 0.000 9600.0 ! AL 504 C4H9OH+R4CH3=>CH4+R4CH3+C2H6CO 1.0D+11 0.000 7600.0 ! AL 505 C4H9OH+R8CH3OO=>CH3OOH+R2OH+C4H8Y 3.0D+12 0.000 17500.0 ! AL 506 C4H9OH+R8CH3OO=>CH3OOH+R4CH3+C2H6CO 1.5D+12 0.000 15000.0 ! AL 507 C4H9OH+R11C2H5=>C2H6+R2OH+C4H8Y 2.0D+11 0.000 11000.0 ! AL 508 C4H9OH+R11C2H5=>C2H6+R4CH3+C2H6CO 1.0D+11 0.000 9200.0 ! AL 509 C5H11OH+R1H=>H2+R2OH+C5H10Z 9.0D+06 2.000 5000.0 ! AL 510 C5H11OH+R1H=>H2+R4CH3+C3H8CO 4.2D+06 2.000 2400.0 ! AL 511 C5H11OH+R2OH=>H2O+R2OH+C5H10Z 1.3D+09 1.250 700.0 ! AL 512 C5H11OH+R2OH=>H2O+R4CH3+C3H8CO 4.0D+12 0.000 443.0 ! AL 513 C5H11OH+R3OOH=>H2O2+R2OH+C5H10Z 4.0D+11 0.000 15500.0 ! AL 514 C5H11OH+R3OOH=>H2O2+R4CH3+C3H8CO 1.0D+12 0.000 14000.0 ! AL 515 C5H11OH+R4CH3=>CH4+R2OH+C5H10Z 2.0D+11 0.000 9600.0 ! AL 516 C5H11OH+R4CH3=>CH4+R4CH3+C3H8CO 1.0D+11 0.000 7600.0 ! AL 517 C5H11OH+R8CH3OO=>CH3OOH+R2OH+C5H10Z 3.0D+12 0.000 17500.0 ! AL 518 C5H11OH+R8CH3OO=>CH3OOH+R4CH3+C3H8CO 1.5D+12 0.000 15000.0 ! AL 519 C5H11OH+R11C2H5=>C2H6+R2OH+C5H10Z 2.0D+11 0.000 11000.0 ! AL 520 C5H11OH+R11C2H5=>C2H6+R4CH3+C3H8CO 1.0D+11 0.000 9200.0 ! AL 521 C3H6OHOOH+R1H=>H2+R2OH+C3H5OOHY 9.0D+06 2.000 5000.0 ! AL 522 C3H6OHOOH+R2OH=>H2O+R2OH+C3H5OOHY 1.3D+09 1.250 700.0 ! AL 523 C3H6OHOOH+R3OOH=>H2O2+R2OH+C3H5OOHY 4.0D+11 0.000 15500.0 ! AL 524 C3H6OHOOH+R4CH3=>CH4+R2OH+C3H5OOHY 2.0D+11 0.000 9600.0 ! AL 525 C3H6OHOOH+R8CH3OO=>CH3OOH+R2OH+C3H5OOHY 3.0D+12 0.000 17500.0 ! AL 526 C3H6OHOOH+R11C2H5=>C2H6+R2OH+C3H5OOHY 2.0D+11 0.000 11000.0 ! AL 527 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 9.0D+06 2.000 5000.0 ! AL 528 C4H9OH+B1O=>R2OH+R2OH+C4H8Y 9.0D+06 2.000 5000.0 ! AL 529 C4H9OH+B1O=>R2OH+R4CH3+C2H6CO 4.2D+06 2.000 2400.0 ! AL 530 C5H11OH+B1O=>R2OH+R2OH+C5H10Z 9.0D+06 2.000 5000.0 ! AL 531 C5H11OH+B1O=>R2OH+R4CH3+C3H8CO 4.2D+06 2.000 2400.0 ! AL 532 C3H6OHOOH+B1O=>R2OH+R2OH+C3H5OOHY 9.0D+06 2.000 5000.0 ! AL 533 ! Alcool insature C4H7OHY+R1H=>H2+R2OH+C4H6(12) 4.1D+05 2.500 9800.0 ! AL 346 C4H7OHY+R2OH=>H2O+R2OH+C4H6(12) 1.0D+06 2.000 1450.0 ! AL 347 C4H7OHY+R4CH3=>CH4+R2OH+C4H6(12) 9.8D-01 3.500 306.0 ! AL 348 C4H7OHY+B1O=>R2OH+R2OH+C4H6(12) 6.0D+10 0.700 7630.0 ! AL 349 C4H7OHY+R1H=>H2+R2OH+C4H6Z2 2.9D+07 2.000 7700.0 ! AL 550 C4H7OHY+R2OH=>H2O+R2OH+C4H6Z2 2.7D+06 2.000 450.0 ! AL 551 C4H7OHY+R3OOH=>H2O2+R2OH+C4H6Z2 6.0D+11 0.000 17000.0 ! AL 552 C4H7OHY+R4CH3=>CH4+R2OH+C4H6Z2 3.0D-01 4.000 8200.0 ! AL 553 C4H7OHY+R8CH3OO=>CH3OOH+R2OH+C4H6Z2 6.0D+12 0.000 20000.0 ! AL 554 C4H7OHY+R11C2H5=>C2H6+R2OH+C4H6Z2 3.0D+11 0.000 13500.0 ! AL 555 ! Aldehydes metathesis C2H3CHO+R1H=>H2+.COC2H3 4.0D+13 0.000 4200.0 ! ALD 534 C2H3CHO+R2OH=>H2O+.COC2H3 4.2D+12 0.000 500.0 ! ALD 535 C2H3CHO+R3OOH=>H2O2+.COC2H3 1.0D+12 0.000 10000.0 ! ALD 536 C2H3CHO+R4CH3=>CH4+.COC2H3 2.0D-06 5.600 2500.0 ! ALD 537 C2H3CHO+R7CH3O=>CH3OH+.COC2H3 2.4D+11 0.000 1800.0 ! ALD 373 C2H3CHO+R11C2H5=>C2H6+.COC2H3 1.3D+12 0.000 8500.0 ! ALD 538 C2H5CHO+R1H=>H2+.COC2H5 4.0D+13 0.000 4200.0 ! ALD 534 C2H5CHO+R2OH=>H2O+.COC2H5 4.2D+12 0.000 500.0 ! ALD 535 C2H5CHO+R3OOH=>H2O2+.COC2H5 1.0D+12 0.000 10000.0 ! ALD 536 C2H5CHO+R4CH3=>CH4+.COC2H5 2.0D-06 5.600 2500.0 ! ALD 537 C2H5CHO+R7CH3O=>CH3OH+.COC2H5 2.4D+11 0.000 1800.0 ! ALD 380 C2H5CHO+R11C2H5=>C2H6+.COC2H5 1.3D+12 0.000 8500.0 ! ALD 538 C3H5CHOY+R1H=>H2+.COC3H5 4.0D+13 0.000 4200.0 ! ALD 382 C3H5CHOY+R2OH=>H2O+.COC3H5 4.2D+12 0.000 500.0 ! ALD 383 C3H5CHOY+R4CH3=>CH4+.COC3H5 2.0D-06 5.600 2500.0 ! ALD 384 C3H5CHOY+B1O=>R2OH+.COC3H5 1.4D+13 0.000 2275.0 ! ALD 385 C3H5CHOY+R3OOH=>H2O2+.COC3H5 1.0D+12 0.000 10000.0 ! ALD 386 C3H5CHOY+R7CH3O=>CH3OH+.COC3H5 2.4D+11 0.000 1800.0 ! ALD 387 C3H5CHOY+R11C2H5=>C2H6+.COC3H5 1.3D+12 0.000 8500.0 ! ALD 388 C3H7CHO+R1H=>H2+.COC3H7 4.0D+13 0.000 4200.0 ! ALD 539 C3H7CHO+R2OH=>H2O+.COC3H7 4.2D+12 0.000 500.0 ! ALD 540 C3H7CHO+R3OOH=>H2O2+.COC3H7 1.0D+12 0.000 10000.0 ! ALD 541 C3H7CHO+R4CH3=>CH4+.COC3H7 2.0D-06 5.600 2500.0 ! ALD 542 C3H7CHO+R7CH3O=>CH3OH+.COC3H7 2.4D+11 0.000 1800.0 ! ALD 394 C3H7CHO+R11C2H5=>C2H6+.COC3H7 1.3D+12 0.000 8500.0 ! ALD 543 C4H7CHOY+R1H=>H2+.COC4H7 4.0D+13 0.000 4200.0 ! ALD 396 C4H7CHOY+R2OH=>H2O+.COC4H7 4.2D+12 0.000 500.0 ! ALD 397 C4H7CHOY+R4CH3=>CH4+.COC4H7 2.0D-06 5.600 2500.0 ! ALD 398 C4H7CHOY+B1O=>R2OH+.COC4H7 1.4D+13 0.000 2275.0 ! ALD 399 C4H7CHOY+R3OOH=>H2O2+.COC4H7 1.0D+12 0.000 10000.0 ! ALD 400 C4H7CHOY+R7CH3O=>CH3OH+.COC4H7 2.4D+11 0.000 1800.0 ! ALD 401 C4H7CHOY+R11C2H5=>C2H6+.COC4H7 1.3D+12 0.000 8500.0 ! ALD 402 C4H9CHO+R1H=>H2+.COC4H9 4.0D+13 0.000 4200.0 ! ALD 544 C4H9CHO+R2OH=>H2O+.COC4H9 4.2D+12 0.000 500.0 ! ALD 545 C4H9CHO+R3OOH=>H2O2+.COC4H9 1.0D+12 0.000 10000.0 ! ALD 546 C4H9CHO+R4CH3=>CH4+.COC4H9 2.0D-06 5.600 2500.0 ! ALD 547 C4H9CHO+R11C2H5=>C2H6+.COC4H9 1.3D+12 0.000 8500.0 ! ALD 548 ! Keto radicals to products of the base and :CO .COC2H3=>B2CO+R10C2H3V 2.0D+13 0.000 28700.0 ! .COC2H5=>B2CO+R11C2H5 2.0D+13 0.000 28700.0 ! COR 549 .COC3H5=>B2CO+R1H+aC3H4 2.0D+13 0.000 28700.0 ! .COC3H7=>B2CO+R4CH3+C2H4Z 2.0D+13 0.000 28700.0 ! COR 550 .COC4H7=>B2CO+R4CH3+aC3H4 2.0D+13 0.000 28700.0 ! COR 407 .COC4H9=>B2CO+R11C2H5+C2H4Z 2.0D+13 0.000 28700.0 ! COR 551 ! keto radicals addition to O2 .COC2H3+O2=>.COOOC2H3 1.2D+10 0.000 -2300.0 ! .COC2H5+O2=>.COOOC2H5 2.2D+19 -2.500 0.0 ! COR 552 .COC3H5+O2=>.COOOC3H5 2.2D+19 -2.500 0.0 ! COR 410 .COC3H7+O2=>.COOOC3H7 2.2D+19 -2.500 0.0 ! COR 553 .COC4H7+O2=>.COOOC4H7 2.2D+19 -2.500 0.0 ! COR 412 .COC4H9+O2=>.COOOC4H9 2.2D+19 -2.500 0.0 ! COR 554 ! Peracide radical decomposition .COOOC2H3=>C2H2+R2OH+CO2 4.5D+11 0.000 25000.0 ! PER .COOOC2H5=>C2H4Z+R2OH+CO2 4.5D+11 0.000 25000.0 ! PER 555 .COOOC3H5=>aC3H4+R2OH+CO2 4.5D+11 0.000 25000.0 ! PER 420 .COOOC3H7=>C3H6Y+R2OH+CO2 4.5D+11 0.000 25000.0 ! PER 556 .COOOC4H7=>C4H6Z2+R2OH+CO2 4.5D+11 0.000 25000.0 ! PER 422 .COOOC4H9=>C4H8Y+R2OH+CO2 4.5D+11 0.000 25000.0 ! PER 557 C3H6Y+.COOOC2H3=>C3H6O#3+CO2+R10C2H3V 1.05E+11 0.0 14200.0 ! ! Ketones reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 2.7D+07 2.000 5000.0 ! FCO 558 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 7.8D+06 2.000 -765.0 ! FCO 559 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2D+12 0.000 15500.0 ! FCO 560 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0D+11 0.000 9600.0 ! FCO 561 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 6.0D+11 0.000 9600.0 ! FCO 562 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0D+11 0.000 11000.0 ! FCO 563 C3H8CO+R1H=>H2+CH2COZ+R11C2H5 2.7D+07 2.000 5000.0 ! FCO 564 C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 7.8D+06 2.000 -765.0 ! FCO 565 C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2D+12 0.000 15500.0 ! FCO 566 C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0D+11 0.000 9600.0 ! FCO 567 C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0D+11 0.000 9600.0 ! FCO 568 C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0D+11 0.000 11000.0 ! FCO 569 ! .Y termination .C4H7Y+R1H=>C4H8Y 1.0D+13 0.000 0.0 ! TER 579 .C4H7Y+R2OH=>C4H7OHY 1.0D+13 0.000 0.0 ! TER 580 .C4H7Y+R3OOH=>C4H7OOHY 5.0D+12 0.000 0.0 ! TER 581 .C4H7Y+R4CH3=>C5H10Y 1.0D+13 0.000 0.0 ! TER 582 .C4H7Y+R5CHO=>C4H7CHOY 1.0D+13 0.000 0.0 ! TER 583 .C4H7Y+R6CH2OH=>C5H9OHY 1.0D+13 0.000 0.0 ! TER 584 .C4H7Y+R8CH3OO=>C5H10OOY 1.0D+13 0.000 0.0 ! TER 585 .C4H7Y+R11C2H5=>C6H12Y 1.0D+13 0.000 0.0 ! TER 586 .C4H7Y+.C4H7Y=>C8H14Y2 1.0D+13 0.000 0.0 ! TER 589 ! Pascal C0 C2 lumped data base !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! H2+M=R1H+R1H+M 2.2E14 0. 95.7E3 !(1,-1)! !REACTIONS DE B3C! B3C+H2=B4CH+R1H 4.0E14 0. 23.3E3 !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 6.0E12 0. 0. !(3,-3)! 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=R9C2H+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 1.0E16 0. 90.4E3 !(8,-8)! 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=C2H2+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=C2H6(+M) 3.6E13 0. 0. !(14,-14)! LOW /1.3E41 -7. 2.7E3/ 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! CH4(+M)=R4CH3+R1H(+M) 2.4E16 0. 104.5E3 !(17,-17)! LOW /4.5E17 0. 90.5E3/ TROE /1. 1. 1350. 7830./ CH4+R1H=R4CH3+H2 1.3E4 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 R9C2H! R9C2H+B6CH2=C2H2+B4CH 1.8E13 0. 0. !(21,-21)! R9C2H+B5CH2=C2H2+B4CH 1.8E13 0. 0. !(22,-22)! R9C2H+CH4=C2H2+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2! C2H2=R9C2H+R1H 2.6E15 0. 123.9E3 !(24,-24)! C2H2+R1H=R9C2H+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3D! R10C2H3V(+M)=C2H2+R1H(+M) 2.0E14 0. 40.0E3 !(26,-26)! LOW /4.1E41 -7.5 45.3E3/ TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2H=2C2H2 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2+H2+M 3.5E16 0. 71.3E3 !(33,-33)! C2H4Z+M=R10C2H3V+R1H+M 2.6E17 0. 96.2E3 !(34,-34)! C2H4Z+R1H=R10C2H3V+H2 5.4E14 0 14.8E3 !(35,-35)! C2H4Z+R4CH3=CH4+R10C2H3V 4.1E12 0. 11.1E3 !(36,-36)! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0.00 40.0E3 !(37,-37)! N2/0.4/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ LOW /1.0E18 0. 33.3E3/ 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+R9C2H=C2H2+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2+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+R9C2H=C2H2+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+R9C2H=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2=R12CHCOZ+R1H 6.5E3 2.8 0.5E3 !(64,-64)! B1O+C2H2=B5CH2+B2CO 1.5E4 2.8 0.5E3 !(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! R2OH+M=B1O+R1H+M 2.4E15 0. 99.0E3 !(77,-77>! R2OH+R1H+M=H2O+M 2.4E22 -2.0 0. !(78,-78)! 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 7.2E12 0. 2.7E3 !(84,-84)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84) R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! !valeur de k0 dans Ar (1000-2000 K) 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+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2H=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2H=R12CHCOZ+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2=R9C2H+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2+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 6.2E14 0. 3.0E3 !(106,-106)! B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.6E14 0. 15.7E3 !(108,-108)! 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)! R5CHO+CH4=R4CH3+HCHO 7.3E3 2.85 22.4E3 !(115,-115)! R5CHO+R9C2H=C2H2+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E03 2.81 5.86E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R5CHO+C2H6=R11C2H5+HCHO 4.7E4 2.72 18.2E3 !(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 4.9E35 -5.54 96.3E3 !(125,-125)! HCHO+M=B2CO+H2+M 1.1E36 -5.54 96.3E3 !(126,-126)! 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 3.4E9 1.18 -0.4E3 !(131,-131)! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 5.4E13 0. 13.4E3 !(132,-132)! 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+R4CH3=CH3OCH3 1.2E13 0. 0. !! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2H=HCHO+C2H2 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)! !R7CH3O+R7CH3O=CH3OOCH3 1.8E12 0. 0. !! !REACTIONS DE R6CH2OH! R6CH2OH+M=R1H+HCHO+M 4.5E25 -2.5 34.2E3 !(149,-149)! 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+R9C2H=C2H2+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2H=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2H=C2H2+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2=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)! !attention metatheses dans les reactions de CH3OH! !R6CH2OH+H2O=CH3OH+R2OH 1.6E14 0. 26.3E3 !(167,-167)! 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+R9C2H=C2H2+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2H=C2H2+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)! !modification des metatheses avec OH! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !Atkinson85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !Atkinson15%! !CH3OH+R2OH=R7CH3O+H2O 1.0E13 0. 1.7E3 !(184,-184)! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOD! R12CHCOZ+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOZ+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187,-187)! R12CHCOZ+B5CH2=R9C2H+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOZ+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOZ+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOZ+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COD! CH2COZ+M=B6CH2+B2CO+M 4.1E15 0. 59.3E3 !(192,-192)! CH2COZ+M=R12CHCOZ+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOZ+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=R12CHCOZ+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOZ+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R5CHO+HCHO 2.8E13 0. 0. !(200,-200)! !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)! ! modif le 11 mai 1995 pour le butane (FBL) ! CH3CHO+R4CH3=R14CH3CO+CH4 1.2E11 0. 2.5E3!(216,-216)! 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)! !* n=0 was assumed !REACTIONS DE C2H4O#! C2H4O#3=CH4+B2CO 1.2E13 0. 57.2E3!(223,-223)! C2H4O#3=CH3CHO 7.3E13 0. 57.2E3!(224,-224)! C2H4O#3=R4CH3+R5CHO 3.6E13 0. 57.2E3!(225,-225)! C2H4O#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3!(226,-226)! C2H4O#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3!(227,-227)! C2H4O#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3!(228,-228)! C2H4O#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3!(229,-229)! C2H4O#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3!(230,-230)! C2H4O#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3!(231,-231)! C2H4O#3+R9C2H=C2H2+R13CH2CHO 1.2E12 0. 9.8E3!(232,-232)! C2H4O#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3!(233,-233)! C2H4O#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3!(234,-234)! C2H4O#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3!(235,-235)! C2H4O#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3!(236,-236)! C2H4O#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3!(237,-237)! C2H4O#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3!(238,-238)! C2H4O#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3!(239,-239)! C2H4O#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3!(240,-240)! C2H4O#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)! !REACTIONS DE C2H5OH! C2H5OH+R1H=>H2+R1H+CH3CHO 4.4E+12 0. 4.57E+3 !! C2H5OH+B1O=>R2OH+R1H+CH3CHO 3.4E+13 0. 5.5E+3 !! C2H5OH+R2OH=>H2O+R1H+CH3CHO 2.6E+06 2. -1370.0 !! C2H5OH+R4CH3=>CH4+R1H+CH3CHO 4.0E+11 0. 9.69E+3 !! C2H5OH+R1H=>H2+R2OH+C2H4Z 1.4E+09 1.5 7.4E+3 !! C2H5OH+B1O=>R2OH+R2OH+C2H4Z 1.1E+09 1.5 5.8E+3 !! C2H5OH+R2OH=>H2O+R2OH+C2H4Z 2.7E+06 2.0 450.0 !! C2H5OH+R4CH3=>CH4+R2OH+C2H4Z 1.5E-07 6.0 5.8E+3 !! !REACTIONS DE O2! O2+M=B1O+B1O+M 1.8E18 -1. 118.1E3 !(244,-244)! O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H+M=R3OOH+M 6.2E17 -0.8 0. !(246,-246)! O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 2.0E13 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+R4CH3=HCHO+R2OH 3.3E11 0.0 9.0E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2H=B2CO+R5CHO 2.4E12 0. 0. !(261,-261)! O2+R9C2H=R12CHCOZ+B1O 6.0E11 0. 0. !(262,-262)! O2+C2H2=R9C2H+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2=R12CHCOZ+R2OH 2.0E8 1.5 30.1E3 !(264,-264)! O2+R10C2H3V=C2H2+R3OOH 1.2E11 0. 0. !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 3.0E12 0. -0.3E3 !(266,-266)! 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 5.1E13 0. 1.7E3 !(275,-275)! 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+R12CHCOZ=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+CH2COZ=HCHO+CO2 1.0E8 0. 0. !(281,-281)! 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)! ! ajout demande par Laetitia le 25 Avril 95 O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4O#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+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2H=R12CHCOZ+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4O#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 1.5E14 0. 23.6E3 !(304,-304)! R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! !R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+HCHO=R5CHO+H2O2 2.0E11 0.0 8.0E3 !(WILK89)! 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+C2H4O#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) ! ! modification le 11 Avril 1995 : ! BAULCH : valeur valable a T > 850 K : ! R3OOH+R3OOH=H2O2+O2 1.9E12 0. 1.5E3 !(313,-313)! ! valeur valable a T < 850 K : ! R3OOH+R3OOH=H2O2+O2 2.0E12 0. 0.0E0 !(313,-313)! ! valeur de Baulch 94 : modif du 11 mai 1995. ! R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.7E3 !(313,-313)! ! valeur de Tsang 86 : modif du 2 avril 1996. ! R3OOH+R3OOH=H2O2+O2 1.8E12 0. 0. !(313,-313)! ! modification janvier 1997 valeurs pour tout T 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) 3.0E14 0. 48.3E3 !(314,-314)! LOW /1.2E17 0. 45.3E3/ TROE /1.0 1.0 1.0E8/ 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+R9C2H=R7CH3O+R12CHCOZ 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2=CH3OOH+R9C2H 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+C2H4O#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+R12CHCOZ 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+C2H4O#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+C2H2=C2H5OOH+R9C2H 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4O#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+R12CHCOZ 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+C2H4O#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=C2H4O#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+R9C2H=>CH3CHO+R2OH+C2H2 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+C2H4O#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 PRODUISANT DES C2+ C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS DONNANT DES MOLECULES EN C3-C4! !REACTIONS DE R9C2H! !R9C2H+R9C2H=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2! !C2H2+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2+R9C2H=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2+C2H2=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2H=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! R10C2H3V+R10C2H3V=>C4H6Z2 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+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+B6CH2=>C3H6Y+R1H 9.0E12 0. 0. !(56,-56)! R11C2H5+R4CH3=>C3H8 3.4E13 0. 0. !(59,-59)! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>n-C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE C2H6! C2H6+B4CH=>C3H6Y+R1H 1.1E14 0. -0.3E3 !(68,-68)! !REACTIONS DE HCO! !R5CHO+R10C2H3V=>C2H3CHO 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 DE CH3CHO! CH3CHO+R14CH3CO=>C2H6CO+R5CHO 1.7E11 0. 0. !(254,-254)! !********************************************************************************* !* * !* REACTIONS DE FORMATION DU BENZENE * !* * !********************************************************************************* ! REACTIONS DES ESPECES NON OXYGENES EN C3! !REACTIONS DE C3H2 ***** (CHCCH(..))***** B4CH+C2H2=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2H+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOZ+B2CO+R1H 5.0E13 0.0 0.0 !! !REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance B6CH2+C2H2=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2H+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2+R12CHCOZ=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! !REACTIONS DE pC3H4 ***** (CH3CCH) Propyne ***** pC3H4=>aC3H4 2.1E12 0.0 60.0E3 !! pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2H+R4CH3 4.2E16 0.0 100.0E3 !! C2H2+R4CH3=pC3H4+R1H 6.7E19 -2.08 31.6E3 !! pC3H4+R1H=>tC3H5 6.5E12 0.0 1.7E3 !! pC3H4+R1H=>sC3H5 5.8E12 0.0 3.1E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 !! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R9C2H=C3H3+C2H2 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOZ+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 6.0E10 0.7 7.6E3 !! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+O2=C3H3+R3OOH 5.0E12 0.0 51.0E3 !! pC3H4+R3OOH=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3OOH=C3H3+H2O2 9.6E3 2.6 13.9E3 !! !REACTIONS DE aC3H4 ***** (CH2CCH2) Allene ***** aC3H4=>pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! C2H4Z+B4CH=aC3H4+R1H 1.3E14 0.0 -0.3E3 !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! aC3H4+R1H=>R21C3H5Y 4.0E12 0.0 2.7E3 !! aC3H4+R1H=>tC3H5 8.5E12 0.0 2.0E3 !! iC4H3+B5CH2=aC3H4+R9C2H 2.0E13 0.0 0.0 !! aC3H4+B1O=C2H4Z+B2CO 7.8E12 0.0 1.6E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+O2=C3H3+R3OOH 4.0E13 0.0 61.5E3 !! ! REACTIONS DES ESPECES NON OXYGENES EN C4! !REACTIONS DE C4H2 ***** (CH///CC///CH) diacetylene ***** R9C2H+R9C2H=C4H2 1.8E13 0.0 0.0 !! 2C2H2=C4H2+H2 1.5E13 0.0 42.7E3 !! C2H2+R9C2H=>C4H2+R1H 9.0E13 0.0 0.0 !(BAULCH94! C4H2+R1H=>C2H2+R9C2H 6.0E14 0.0 15.4E3 !! C4H2+B1O=C3H2+B2CO 2.7E13 0.0 1.72E3 !! C4H2+R2OH=R5CHO+C3H2 6.7E12 0.0 -0.4E3 !! !REACTIONS DE nC4H3 ***** (CH//CHC///CH) ***** nC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 36.0E3 !! LOW /1.0E14 0.0 30E3/ TROE / 1.0 1.0 1.0E8/ C3H3+B4CH=nC4H3+R1H 7.0E13 0.0 0.0 !! nC4H3+R1H=iC4H3+R1H 1.0E14 0.0 0.0 !! nC4H3+R1H=C4H2+H2 5.0E13 0.0 0.0 !! 2C2H2=nC4H3+R1H 1.0E12 0.0 64.1E3 !! R9C2H+R10C2H3V=nC4H3+R1H 1.8E13 0.0 0.0 !! nC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !! !REACTIONS DE iC4H3 ***** (CH2//CC///CH) ***** iC4H3=nC4H3 1.5E13 0.0 67.8E3 !! iC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 55.0E3 !! LOW /2.0E15 0.0 48E3/ TROE /1.0 1.0 1.0E8/ C3H2+B5CH2=iC4H3+R1H 1.2E14 0.0 0.8E3 !as(7)! 2C2H2=iC4H3+R1H 2.0E12 0.0 66.1E3 !! C3H3+B4CH=iC4H3+R1H 7.0E13 0.0 0.0 !! iC4H3+R1H=C4H2+H2 5.0E13 0.0 0.0 !! iC4H3+B1O=CH2COZ+R9C2H 2.0E13 0.0 0.0 !! iC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !! iC4H3+O2=CH2COZ+R12CHCOZ 1.0E12 0.0 0.0 !! !REACTIONS DE C4H4 ***** (CH2//CHC///CH) vinylacetylene ***** C3H3+B5CH2=C4H4+R1H 4.0E13 0.0 0.0 !! R10C2H3V+C2H2=>C4H4+R1H 2.0E13 0.0 25.1E3 !(40,-40)! C4H4+R1H=>R10C2H3V+C2H2 2.0E13 0.0 12.4E3 ! C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0.0 0.0 !(50,-50)! C4H4+R1H=>iC4H3+H2 3.1E14 0.0 14.5E3 !! iC4H3+H2=>C4H4+R1H 4.2E12 0.0 21.9E3 !! C4H4+R1H=>nC4H3+H2 8.0E13 0.0 14.5E3 !! nC4H3+H2=>C4H4+R1H 2.8E12 0.0 11.2E3 !! R9C2H+C4H4=>C2H2+iC4H3 4.0E13 0.0 0.0 !! C2H2+iC4H3=>R9C2H+C4H4 3.0E13 0.0 27.9E3 !! R10C2H3V+C4H4=>C2H4Z+nC4H3 5.0E11 0.0 16.3E3 !! nC4H3+C2H4Z=>R10C2H3V+C4H4 3.5E11 0.0 13.4E3 !! R10C2H3V+C4H4=>C2H4Z+iC4H3 5.0E11 0.0 16.3E3 !! iC4H3+C2H4Z=>R10C2H3V+C4H4 1.3E11 0.0 24.1E3 !! aC3H4+aC3H4=C2H4Z+C4H4 1.0E15 0.0 48.0E3 !! C4H4+B1O=aC3H4+B2CO 3.0E13 0.0 1.8E3 !! C4H4+R2OH=nC4H3+H2O 7.5E6 2.0 5.0E3 !! C4H4+R2OH=iC4H3+H2O 1.0E7 2.0 2.0E3 !! !REACTIONS DE nC4H5 ***** (CH//CHCH//CH2) ***** nC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 37.0E3 !! LOW /1.00e+14 0.0 30000/ nC4H5+R1H=C4H4+H2 1.5E13 0.0 0.0 !! nC4H5+R1H=iC4H5+R1H 1.0E14 0.0 0.0 !! nC4H5=C2H2+R10C2H3V 1.0E14 0.0 43.9E3 !! nC4H5+R2OH=C4H4+H2O 2.5E12 0.0 0.0 !! nC4H5+O2=C2H4Z+B2CO+R5CHO 4.2E10 0.0 2.5E3 !! nC4H5+O2<=>C4H4+R3OOH 1.0E12 0.0 0.0 !! !REACTIONS DE iC4H5 ***** (CH2//CHC//CH2) *****stablilise par resonnance iC4H5=nC4H5 1.5E13 0.0 67.8E3 !! iC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 50.0E3 !! LOW /2.0E15 0.0 42000/ iC4H5+R1H=C4H4+H2 3.0E13 0.0 0.0 !! !*** !***2R10C2H3V=iC4H5+R1H 1.5E30 -4.95 13.0E3 !20Torr! 2R10C2H3V=iC4H5+R1H 1.2E22 -2.44 13.7E3 !760Torr! !*** iC4H5+R2OH=C4H4+H2O 5.50E12 0.0 0.0 !! iC4H5+O2<=>C4H4+R3OOH 1.0E12 0.0 3.0E3 !! !REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) ***** !*** !R10C2H3V+R10C2H3V=C4H6Z2 6.8E12 0.0 0.0 !! !R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! !*** C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! C4H6Z2=iC4H5+R1H 1.4E15 0.0 98.0E3 !! !C2H4Z+R10C2H3V=C4H6Z2+R1H 5.0E11 0.0 7.3E3 !! C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=R21C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! C4H6Z2+R2OH=R21C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! C4H6Z2+C3H3=nC4H5+aC3H4 1.0E13 0.0 22.5E3 !! C4H6Z2+C3H3=iC4H5+aC3H4 1.0E13 0.0 19.5E3 !! !REACTIONS DE C4H6(12) ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6(12)=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6(12)=C3H3+R4CH3 1.0E12 0.0 59.5E3 !! C4H6(12)=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6(12)+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6(12)+R1H=R4CH3+aC3H4 6.0E12 0.0 2.1E3 !! C4H6(12)+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6(12)+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6(12)+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6(12)+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6(12)+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6(12)+R3OOH=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !REACTIONS DE (c-C4H6) ***** methyl-cyclopropene ***** B6CH2+pC3H4=cC4H6 1.8E14 0.0 0.0 !! cC4H6=C4H6Z2 3.0E13 0.0 42.3E3 !! cC4H6=C4H6(12) 3.0E13 0.0 43.8E3 !! !REACTIONS DE (C4H6-1) ***** 1 Butyne ***** C4H6-1=C4H6(12) 2.5E13 0.0 65.0E3 !! C4H6-1=C3H3+R4CH3 2.0E11 0.0 59.5E3 !! C4H6-1+R1H=R4CH3+aC3H4 1.3E5 2.5 1.0E3 !! C4H6-1+R1H=R11C2H5+C2H2 6.5E4 2.5 1.0E3 !! !on ne considere pas la formation de radicaux acethyleniques par metathese !REACTIONS DE (C4H6-2)***** 2 Butyne ***** C4H6-2=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-2=C4H6(12) 3.0E13 0.0 67.0E3 !! C4H6-2+R1H=R4CH3+pC3H4 2.6E5 2.5 1.0E3 !! !REACTIONS DES ESPECES EN C6! !REACTIONS DE R21C3H5Y R21C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !NEW!!!! C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !! aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! C4H2+R9C2H=>C6H2+R1H 4.0E13 0.0 0.0 !! C6H2+R1H=>C4H2+R9C2H 9.3E14 0.0 15.1E3 !! !*** !nC4H3+C2H2=C6H4#+R1H 1.64E9 0.73 12.2E3 !! nC4H3+C2H2=C6H4#+R1H 3.0E-11 6.48 6.6E3 !! !*** !nC4H3+C2H2=lC6H4+R1H 29.6 3.33 9.6E3 !! nC4H3+C2H2=lC6H4+R1H 2.77E-7 5.59 6.0E3 !! !*** !nC4H3+C2H2=lC6H5 1.73E11 -0.41 4.0E3 !! nC4H3+C2H2=lC6H5 6.17E15 -1.51 4.8E3 !! !*** !nC4H3+C2H2=C6H5# 3.33E24 -3.89 9.2E3 !! nC4H3+C2H2=C6H5# 7.0E14 -0.86 6.4E3 !! !*** C4H4+R10C2H3V=C6H6#+R1H 1.9E12 0.0 2.5E3 !NEW!!!!!!!! !*** !nC4H5+C2H2=lC6H6+R1H 1.17E-15 7.84 2.0E3 !! nC4H5+C2H2=lC6H6+R1H 3.47E-15 7.73 2.5E3 !! !*** !nC4H5+C2H2=C6H6#+R1H 1.90E7 1.47 4.2E3 !! nC4H5+C2H2=C6H6#+R1H 2.38E8 1.18 3.7E3 !! !*** !nC4H5+C2H2=lC6H7 8.74E12 -1.27 3.6E3 !! nC4H5+C2H2=lC6H7 7.24E14 -1.38 4.0E3 !! !*** !nC4H5+C2H2=C6H7# 1.96E19 -3.35 5.2E3 !! nC4H5+C2H2=C6H7# 7.12E21 -3.64 6.3E3 !! !*** !R10C2H3V+nC4H5=lC6H7+R1H 8.28E-28 11.89 5.0E3 !! R10C2H3V+nC4H5=lC6H7+R1H 3.55E-43 16.16 -0.2E3 !! !*** !R10C2H3V+nC4H5=lC6H8 2.90E15 -0.78 1.0E3 !! R10C2H3V+nC4H5=lC6H8 1.50E13 -0.075 0.1E3 !! !*** !R10C2H3V+nC4H5=C6H8# 5.50E15 -1.67 1.5E3 !! R10C2H3V+nC4H5=C6H8# 8.53E13 -1.11 0.8E3 !! !*** !R10C2H3V+nC4H5=C6H6#+H2 2.80E-7 5.63 -1.9E3 !! R10C2H3V+nC4H5=C6H6#+H2 1.84E-13 7.07 -3.6E3 !! !*** !R10C2H3V+C4H6Z2=C6H8#+R1H 2.28E12 -0.24 9.9E3 !! R10C2H3V+C4H6Z2=C6H8#+R1H 4.15E-11 6.39 2.4E3 !! !*** !R10C2H3V+C4H6Z2=lC6H8+R1H 1.0E10 1.05 14.0E3 !! R10C2H3V+C4H6Z2=lC6H8+R1H 5.48E-15 8.20 6.3E3 !! !*** C4H6Z2+C2H2=C6H8# 2.3E12 0.0 35.0E3 !! !*** !R10C2H3V+C4H6Z2=lC6H9 5.48E28 -5.31 9.3E3 !! R10C2H3V+C4H6Z2=lC6H9 1.48E12 -0.17 3.2E3 !! !*** !R10C2H3V+C4H6Z2=C6H9Z# 1.64E29 -6.12 9.6E3 !! R10C2H3V+C4H6Z2=C6H9Z# 7.06E13 -1.35 4.0E3 !! !*** C4H6Z2+C2H4Z=C6H10# 2.3E10 0.0 27.0E3 !! C6H5#=>lC6H5 3.5E13 0.0 65.0E3 !! lC6H5=>C6H5# 1.7E10 0.0 1.4E3 !! C6H6#+R1H=C6H5#+H2 3.0E7 2.0 5.0E3 !! C6H6#+R1H=C6H7# 4.0E13 0.0 4.3E3 !! C6H6#+R4CH3=>C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R2OH=C6H5#+H2O 7.5E6 2.0 5.0E3 !! C6H7#=>lC6H7 3.0E14 0.0 50.0E3 !! lC6H7=>C6H7# 2.3E11 0.0 0.4E3 !! C6H8#=C6H7#+R1H 5.0E15 0.0 72.33E3 !! C6H10#=C6H9Z#+R1H 5.0E15 0.0 81.4E3 !! !***************************************************************************! END