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©NIST, 2013
Accessibility information
Author(s):   Ye, L.; Zhang, L.; Qi, F.
Title:   Ab initio kinetics on low temperature oxidation of iso-pentane: The first oxygen addition
Journal:   Combust. Flame
Volume:   190
Page(s):   119 - 132
Year:   2018
Reference type:   Journal article
Squib:   2018YE/ZHA119-132

Reaction:   CH3C(·)HC(CH3)2OOH → (CH3)2C=CHCH3 + HO2
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   1.39x1014 [s-1] (T/298 K)-0.02 e-72710 [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. The quoted expression is for the high-pressure limit.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 3.05E1
400 4.43E4
500 3.49E6
600 6.42E7
700 5.14E8
800 2.44E9
900 8.21E9
1000 2.16E10
1100 4.78E10
1200 9.26E10
1300 1.62E11
1400 2.61E11
1500 3.96E11