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Author(s):   Belisario-Lara, D.; Mebel, A.M.; Kaiser, R.I.
Title:   Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates Ill: Butylbenzene Isomers (n-, s-, and t-C14H10)
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   3980 - 4001
Year:   2018
Reference type:   Journal article
Squib:   2018BEL/MEB3980-4001

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

Use the Plot checkboxes to select data for plotting. Plot selected data using the "Create Plot" button. Click the squib to see extra information about a particular rate constant. Additional help is available.

| |
Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2018BEL/MEB3980-4001   1-butylbenzene → Products  1000 - 1800   5.27E42   -24.84   5.69E05      1
  2018BEL/MEB3980-4001   1-butylbenzene·C2H5 + 2-phenylethyl  800 - 1800   1.20E38   -20.48   5.36E05      1
  2018BEL/MEB3980-4001   1-butylbenzene1-C3H7 + Benzyl  1000 - 1800   1.75E42   -24.86   5.61E05      1
  2018BEL/MEB3980-4001   t-Butylbenzene·CH3 + 2-Phenyl-2-propyl radical  900 - 1800   3.51E41   -24.61   5.23E05      1
  2018BEL/MEB3980-4001   sec-Butylbenzene → Products  900 - 1800   4.39E42   -25.48   5.36E05      1
  2018BEL/MEB3980-4001   sec-Butylbenzene·C2H5 + 1-phenylethyl  900 - 1800   3.25E42   -25.43   5.36E05      1
  2018BEL/MEB3980-4001   sec-Butylbenzene·CH3 + C6H5CH(·)CH2CH3  900 - 1800   1.01E42   -25.61   5.40E05      1
  2018BEL/MEB3980-4001   2-phenylethyl → 1-phenylethyl  700 - 1500   1.42E23   -12.32   2.23E05      1
  2018BEL/MEB3980-4001   2-phenylethyl → Styrene +   700 - 1500   55.47   -13.17   2.00E05      1
  2018BEL/MEB3980-4001   1-phenylethyl → 2-phenylethyl  700 - 1500   5.97E24   -12.45   2.77E05      1
  2018BEL/MEB3980-4001   1-phenylethylC2H4 + Phenyl  800 - 1650   3.42E31   -17.09   3.98E05      1
  2018BEL/MEB3980-4001   1-phenylethylStyrene +   700 - 1650   7.30E22   -9.65   2.64E05      1
  2018BEL/MEB3980-4001   C6H5CH2CH2CH2· → C2H4 + Benzyl  500 - 1250   8.68E14   -3.69   1.18E05      1
  2018BEL/MEB3980-4001   C6H5CH(·)CH2CH3Styrene + ·CH3  600 - 1250   7.37E22   -10.42   2.15E05      1
  2018BEL/MEB3980-4001   ·CH2CH(C6H5)CH3 → CH3CH(·)CH2C6H5  500 - 1000   2.56E13   -3.30   8.05E04      1
  2018BEL/MEB3980-4001   ·CH2CH(C6H5)CH3Styrene + ·CH3  500 - 1000   5.62E15   -3.90   1.41E05      1
  2018BEL/MEB3980-4001   ·CH2CH(C6H5)CH33-Phenylpropene +   500 - 1000   5.39E18   -5.02   1.97E05      1
  2018BEL/MEB3980-4001   CH3CH(·)CH2C6H5 → ·CH2CH(C6H5)CH3  500 - 1000   8.08E12   -2.61   8.68E04      1
  2018BEL/MEB3980-4001   CH3CH(·)CH2C6H5CH3CH=CH2 + Phenyl  700 - 1250   3.03E25   -13.88   2.51E05      1
  2018BEL/MEB3980-4001   CH3CH(·)CH2C6H5Styrene + ·CH3  700 - 1250   7.28E23   -11.45   2.33E05      1
  2018BEL/MEB3980-4001   2-Phenyl-2-propyl radical3-Phenylpropene +   700 - 1250   1.81E23   -10.26   2.49E05      1
  2018BEL/MEB3980-4001   1-phenylbutyl → Styrene + ·C2H5  600 - 1250   4.67E24   -12.71   2.22E05      1
  2018BEL/MEB3980-4001   C6H5CH2CH(·)CH2CH32-Phenylpropene + ·CH3  600 - 1250   3.04E25   -13.22   2.36E05      1
  2018BEL/MEB3980-4001   C6H5C(CH3)2CH2· → 2-Phenylpropene + ·CH3  600 - 1125   1.07E23   -11.78   1.90E05      1
  2018BEL/MEB3980-4001   C6H5C(CH3)2CH2· → Isobutene + Phenyl  700 - 1125   4.84E28   -18.09   2.58E05      1
  2018BEL/MEB3980-4001   C2H4 + Benzyl → Products  800 - 2500   4.90E13   -1.14   6.40E04      1
  2018BEL/MEB3980-4001   C2H4 + Phenyl → Products  300 - 2500   8.37E-14   1.78   1.00E04      2
  2018BEL/MEB3980-4001   C2H4 + Phenyl1-phenylethyl  800 - 1650   3.68E05   -16.89   2.03E05      2
  2018BEL/MEB3980-4001   C2H4 + PhenylStyrene +   700 - 2500   2.01E-27   -6.19   1.45E05      2
  2018BEL/MEB3980-4001   C2H4 + Benzyl → C6H5CH2CH2CH2·  800 - 1250   1.17E-03   -9.85   1.17E05      2
  2018BEL/MEB3980-4001   C2H4 + Benzyl3-Phenylpropene +   1000 - 2500   1.21E-08   -1.61   1.43E05      2
  2018BEL/MEB3980-4001   C2H4 + Benzyl2,3-Dihydroindene +   1125 - 2500   9.29E-08   -4.88   1.26E05      2
    2018BEL/MEB3980-4001   CH3CH(·)CH2C6H53-Phenylpropene +   700 - 1200                  1
    2018BEL/MEB3980-4001   2-phenylethyl → C2H4 + Phenyl  700 - 1500                  1
    2018BEL/MEB3980-4001   C2H4 + Phenyl → 2-phenylethyl  300 - 1500                  2

Search returned 35 records.