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©NIST, 2013
Accessibility information
Author(s):   Chen, L.; Zhang, T. L.; Li, C. Y.; Wang, W. N.; Lu, J.; Wang, W. L.
Title:   Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
Journal:   Comput. Theor. Chem.
Volume:   1026
Page(s):   38 - 45
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013CHE/ZHA38-45

Associated entries:

Search Results


Rate expression:  k(T) = A (T/298 K)n e-Ea/RT
Rate expression units:
First order:  s-1
Second order:  cm3/molecule s
Third order:  cm6/molecule2 s
R = 8.314472 J / mole K
Energy Units J   Molecular Units Molecule
Pressure Units bar   Temperature Units K
Base Volume Unit cm   Reference Temperature 298.0
Evaluation Temperature 298.0

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2013CHE/ZHA38-45   Methylcyclohexane → ·CH2CH2CH2CH2CH2CH(·)CH3  298 - 2000   3.30E15   1.17   3.22E05   1.43E-41  1
  2013CHE/ZHA38-45   Methylcyclohexane → ·CH2CH(CH3)CH2CH2CH2CH2·  298 - 2000   9.22E14   1.33   3.22E05   3.94E-42  1
  2013CHE/ZHA38-45   Methylcyclohexane → ·CH2CH2CH(CH3)CH2CH2CH2·  298 - 2000   3.42E15   2.39   3.22E05   1.05E-41  1
  2013CHE/ZHA38-45   Methylcyclohexane·CH3 + Cyclohexyl  298 - 2000   1.95E17   1.38   3.26E05   1.31E-40  1
  2013CHE/ZHA38-45   Cyclohexylmethyl → CH2=CHCH2CH2CH2CH2CH2·  298 - 2000   1.80E13   0.41   1.10E05   7.89E-07  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH2CH2CH2· → CH2=CHCH2CH2CH2· + C2H4  298 - 2000   3.39E13   0.47   1.11E05   1.11E-06  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH2· → CH2=CHCH2CH2CH2· + C2H4  298 - 2000   4.82E12   0.42   7.45E04   0.42  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH2CH2CH2· → CH2=CHCH(·)CH2CH2CH2CH3  298 - 2000   6.36E09   1.11   1.71E04   6.34E06  1
  2013CHE/ZHA38-45   CH2=CHCH(·)CH2CH2CH2CH31,3-Butadiene + 1-C3H7  298 - 2000   6.89E13   0.59   1.43E05   6.97E-12  1
  2013CHE/ZHA38-45   1-C3H7CH3CH=CH2 +   298 - 2000   4.83E12   0.85   1.25E05   5.32E-10  1
  2013CHE/ZHA38-45   1-C3H7C2H4 + ·CH3  298 - 2000   4.15E13   0.59   1.15E05   2.60E-07  1
  2013CHE/ZHA38-45   cyc-CH2CH2CH2CH2CH2C(·)(CH3) → CH2=C(CH3)CH2CH2CH2CH2·  298 - 2000   1.72E13   0.63   1.19E05   2.90E-08  1
  2013CHE/ZHA38-45   CH2=C(CH3)CH2CH2CH2CH2· → CH2=C(CH3)CH2CH2· + C2H4  298 - 2000   4.66E13   0.47   1.10E05   2.15E-06  1
  2013CHE/ZHA38-45   CH2=C(CH3)CH2CH2· → C2H4 + CH2=C(·)CH3  298 - 2000   2.26E14   0.33   1.35E05   5.20E-10  1
  2013CHE/ZHA38-45   CH2=C(CH3)CH2CH2CH2CH2· → CH2=C(CH3)CH(·)CH2CH2CH3  298 - 2000   1.71E09   2.01   3.57E04   954  1
  2013CHE/ZHA38-45   CH2=C(CH3)CH(·)CH2CH2CH3CH2=C(CH3)CH=CH2 + ·C2H5  298 - 2000   2.62E13   0.56   1.37E05   2.66E-11  1
  2013CHE/ZHA38-45   ·C2H5C2H4 +   298 - 2000   8.41E12   0.83   1.33E05   4.06E-11  1
  2013CHE/ZHA38-45   2-methyl-cyclohexyl → CH2=CHCH(CH3)CH2CH2CH2·  298 - 2000   2.48E13   0.60   1.08E05   2.97E-06  1
  2013CHE/ZHA38-45   CH2=CHCH(CH3)CH2CH2CH2· → C2H4 + CH2=CHCH(CH3)CH2·  298 - 2000   1.31E13   0.44   1.12E05   3.73E-07  1
  2013CHE/ZHA38-45   CH2=CHCH(CH3)CH2·CH3CH=CH2 + C2H3  298 - 2000   1.38E14   0.39   1.43E05   1.31E-11  1
  2013CHE/ZHA38-45   CH2=CHCH(CH3)CH2·1,3-Butadiene + ·CH3  298 - 2000   2.32E13   0.54   1.02E05   3.51E-05  1
  2013CHE/ZHA38-45   CH2=CHCH(CH3)CH2CH2CH2· → CH2=CHC(CH3)(·)CH2CH2CH3  298 - 2000   2.67E09   1.69   3.01E04   1.40E04  1
  2013CHE/ZHA38-45   CH2=CHC(CH3)(·)CH2CH2CH3CH2=C(CH3)CH=CH2 + ·C2H5  298 - 2000   1.14E14   0.63   1.42E05   1.27E-11  1
  2013CHE/ZHA38-45   2-methyl-cyclohexyl → Cyclohexene + ·CH3  298 - 2000   1.03E14   0.61   1.18E05   2.49E-07  1
  2013CHE/ZHA38-45   3-Cyclohexenyl1,3-Cyclohexadiene +   298 - 2000   6.15E13   0.96   1.75E05   1.48E-17  1
  2013CHE/ZHA38-45   Cyclohexadienyl → Benzene +   298 - 2000   6.75E12   0.88   9.96E04   2.36E-05  1
  2013CHE/ZHA38-45   CyclohexeneC2H4 + 1,3-Butadiene  298 - 2000   6.75E12   0.88   9.96E04   2.36E-05  1
  2013CHE/ZHA38-45   2-methyl-cyclohexyl → trans-CH3CH=CHCH2CH2CH2CH2·  298 - 2000   3.52E13   0.53   1.06E05   8.72E-06  1
  2013CHE/ZHA38-45   trans-CH3CH=CHCH2CH2CH2CH2· → C2H4 + CH3CH=CHCH2CH2·  298 - 2000   4.22E13   0.47   1.11E05   1.64E-06  1
  2013CHE/ZHA38-45   CH3CH=CHCH2CH2· → C2H4 + CH3CH=C(·)H  298 - 2000   1.38E14   0.37   1.47E05   2.73E-12  1
  2013CHE/ZHA38-45   CH3CH=C(·)H → C2H2 + ·CH3  298 - 2000   3.89E14   0.91   1.31E05   4.79E-09  1
  2013CHE/ZHA38-45   trans-CH3CH=CHCH2CH2CH2CH2· → CH3CH=CHCH(·)CH2CH2CH3  298 - 2000   2.58E09   1.95   3.46E04   2262  1
  2013CHE/ZHA38-45   CH3CH=CHCH(·)CH2CH2CH3CH2=CHCH=CHCH3 + ·C2H5  298 - 2000   1.22E14   0.63   1.42E05   1.65E-11  1
  2013CHE/ZHA38-45   3-methyl-cyclohexyl → CH2=CHCH2CH2CH2CH(·)CH3  298 - 2000   4.14E13   0.46   1.07E05   6.28E-06  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH2CH(·)CH3CH3CH=CH2 + CH2=CHCH2CH2·  298 - 2000   3.56E13   0.51   1.12E05   8.28E-07  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2·1,3-Butadiene +   298 - 2000   2.26E12   0.88   1.12E05   4.47E-08  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2·C2H4 + C2H3  298 - 2000   2.88E13   -0.56   1.44E05   1.53E-12  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH2CH(·)CH3 → CH2=CHCH(·)CH2CH2CH2CH3  298 - 2000   1.18E09   2.11   3.58E04   637  1
  2013CHE/ZHA38-45   CH2=CHCH(·)CH2CH2CH2CH31,3-Butadiene + 1-C3H7  298 - 2000   6.89E13   0.59   1.43E05   6.97E-12  1
  2013CHE/ZHA38-45   3-methyl-cyclohexyl → CH2=CHCH2CH(CH3)CH2CH2·  298 - 2000   2.78E13   0.58   1.10E05   1.39E-06  1
  2013CHE/ZHA38-45   CH2=CHCH2CH(CH3)CH2CH2· → C2H4 + CH2=CHCH2CH(·)CH3  298 - 2000   7.08E13   0.34   1.05E05   2.35E-05  1
  2013CHE/ZHA38-45   CH2=CHCH2CH(·)CH3CH3CH=CH2 + C2H3  298 - 2000   3.18E14   0.50   1.42E05   3.73E-11  1
  2013CHE/ZHA38-45   CH2=CHCH2CH(CH3)CH2CH2· → CH2=CHCH(·)CH(CH3)CH2CH3  298 - 2000   2.90E09   2.05   4.04E04   238  1
  2013CHE/ZHA38-45   CH2=CHCH(·)CH(CH3)CH2CH3C2H5CH=CHCH=CH2 + ·CH3  298 - 2000   1.40E14   0.66   1.53E05   1.76E-13  1
  2013CHE/ZHA38-45   CH2=CHCH(·)CH(CH3)CH2CH3CH2=CHCH=CHCH3 + ·C2H5  298 - 2000   1.33E14   0.54   1.39E05   6.85E-11  1
  2013CHE/ZHA38-45   4-methyl-cyclohexyl → CH2=CHCH2CH2CH(CH3)CH2·  298 - 2000   3.13E13   0.58   1.11E05   9.52E-07  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH(CH3)CH2· → CH2=CHCH2CH2CH=CH2 + ·CH3  298 - 2000   1.25E14   0.53   1.21E05   7.81E-08  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH(CH3)CH2· → CH3CH=CH2 + CH2=CHCH2CH2·  298 - 2000   3.81E13   0.39   1.11E05   1.18E-06  1
  2013CHE/ZHA38-45   CH2=CHCH2CH2CH(CH3)CH2· → CH2=CHCH(·)CH2CH(CH3)2  298 - 2000   4.36E09   1.91   3.49E04   3264  1
  2013CHE/ZHA38-45   CH2=CHCH(·)CH2CH(CH3)2 → 1,3-Butadiene + iso-C3H7  298 - 2000   2.09E14   0.48   1.38E05   1.31E-10  1
  2013CHE/ZHA38-45   Cyclohexyl → ·CH2(CH2)3CH=CH2  298 - 2000   2.31E13   0.57   1.16E05   1.27E-07  1
  2013CHE/ZHA38-45   ·CH2(CH2)3CH=CH2C2H4 + CH2=CHCH2CH2·  298 - 2000   5.01E13   0.45   1.12E05   9.66E-07  1
  2013CHE/ZHA38-45   ·CH2(CH2)3CH=CH2 → CH2=CHCH(·)CH2CH2CH3  298 - 2000   2.74E09   1.99   3.58E04   1480  1
  2013CHE/ZHA38-45   CH2=CHCH(·)CH2CH2CH31,3-Butadiene + ·C2H5  298 - 2000   2.39E14   0.61   1.43E05   2.45E-11  1
  2013CHE/ZHA38-45   ·CH2CH2CH2CH2CH2CH(·)CH3 → CH2CH2CH2CH2 + CH3CH=CH2  298 - 2000   5.07E10   -0.92   1.93E05   6.18E-24  1
  2013CHE/ZHA38-45   ·CH2CH2CH2CH2CH2CH(·)CH31-C7H14  298 - 2000   2.17E09   0.03   6.58E04   6.43E-03  1
  2013CHE/ZHA38-45   ·CH2CH2CH2CH2CH2CH(·)CH33·CH2CH2CH2CH2· + CH3CH=CH2  298 - 2000   3.17E13   0.54   1.21E05   2.25E-08  1
  2013CHE/ZHA38-45   ·CH2CH2CH2CH2CH2CH(·)CH33·CH2CH(·)CH2CH2CH2CH2CH3  298 - 2000   4.10E08   1.77   4.30E04   11.76  1
  2013CHE/ZHA38-45   ·CH2CH2CH2CH2CH2CH(·)CH3 → trans-CH3CH=CHCH2CH2CH2CH2· +   298 - 2000   2.10E12   0.93   1.33E05   1.20E-11  1
  2013CHE/ZHA38-45   ·CH2CH2CH2CH2CH2CH(·)CH3 → CH2=CHCH2CH2CH2CH(·)CH3 +   298 - 2000   3.20E12   0.88   1.36E05   4.45E-12  1
  2013CHE/ZHA38-45   Cyclohexene + H2 + 3-Cyclohexenyl  298 - 2000   1.19E-12   1.95   1372   6.83E-13  2
  2013CHE/ZHA38-45   1,3-Cyclohexadiene + H2 + Cyclohexadienyl  298 - 2000   4.15E-12   1.68   6128   3.50E-13  2
  2013CHE/ZHA38-45   Methylcyclohexane + ·CH3 → Cyclohexylmethyl + CH4  298 - 2000   2.53E-16   4.43   2.86E04   2.45E-21  2
  2013CHE/ZHA38-45   Methylcyclohexane + ·CH3 → cyc-CH2CH2CH2CH2CH2C(·)(CH3) + CH4  298 - 2000   2.47E-15   3.95   1.44E04   7.36E-18  2
  2013CHE/ZHA38-45   Methylcyclohexane + ·CH3 → 2-methyl-cyclohexyl + CH4  298 - 2000   4.32E-16   4.17   2.14E04   7.56E-20  2
  2013CHE/ZHA38-45   Methylcyclohexane + ·CH3 → 2-methyl-cyclohexyl + CH4  298 - 2000   5.61E-16   4.22   2.28E04   5.68E-20  2
  2013CHE/ZHA38-45   Methylcyclohexane + ·CH3 → 4-methyl-cyclohexyl + CH4  298 - 2000   1.06E-16   3.25   2.31E04   9.50E-21  2

Search returned 67 records.