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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:   C6H5C(CH3)2CH2· → Isobutene + Phenyl
Reaction order:   1
Temperature:   700 - 1125 K
Pressure:  1.01 bar
Rate expression:   4.84x1028 [s-1] (T/298 K)-18.09 e-257588 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
700 5.70E2
725 1.39E3
750 3.13E3
775 6.55E3
800 1.29E4
825 2.39E4
850 4.19E4
875 7.03E4
900 1.13E5
925 1.75E5
950 2.60E5
975 3.75E5
1000 5.25E5
1025 7.16E5
1050 9.50E5
1075 1.23E6
1100 1.57E6
1125 1.95E6