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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

Reaction:   C2H4 + Phenyl → Products
Reaction order:   2
Temperature:   300 - 2500 K
Pressure:  1.01 bar
Rate expression:   8.37x10-14 [cm3/molecule s] (T/298 K)1.78 e-10033 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using RRKM and master equation. Modified Arrhenius expressions are presented for individual pressures (30 Torr - 100 atm). The quoted expression is for 1 atm.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.52E-15
400 6.91E-15
500 1.88E-14
600 3.89E-14
700 6.81E-14
800 1.07E-13
900 1.56E-13
1000 2.15E-13
1100 2.85E-13
1200 3.64E-13
1300 4.54E-13
1400 5.53E-13
1500 6.62E-13
1600 7.81E-13
1700 9.10E-13
1800 1.05E-12
1900 1.19E-12
2000 1.35E-12
2100 1.52E-12
2200 1.69E-12
2300 1.87E-12
2400 2.07E-12
2500 2.27E-12