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Author(s):   Zhao, L.; Yang, T.; Kaiser, R.I.; Troy, T.P.; Ahmed, M.; Belisario-Lara, D.; Ribeiro, J.M.; Mebel, A.M.
Title:   Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22)
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   1261 - 1280
Year:   2017
Reference type:   Journal article
Squib:   2017ZHA/YAN1261-1280

Reaction:   1-C8H171-C7H14 + ·CH3
Reaction order:   1
Temperature:   500 - 2500 K
Rate expression:   1.7x1019 [s-1] (T/298 K)-6.56 e-203091 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
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 transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.03-0.04, 1, 10, and 100 atm) in the Supporting Information for the article. The quoted expression is for the high pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 3.46E-4
600 3.60E-1
700 4.39E1
800 1.43E3
900 1.97E4
1000 1.49E5
1100 7.34E5
1200 2.64E6
1300 7.47E6
1400 1.76E7
1500 3.58E7
1600 6.48E7
1700 1.07E8
1800 1.63E8
1900 2.34E8
2000 3.18E8
2100 4.13E8
2200 5.16E8
2300 6.25E8
2400 7.36E8
2500 8.46E8