NIST Chemical Kinetics Database

Author(s):   Altarawneh, M.; Dlugogorski, B. Z.; Kennedy, E. M.; Mackie, J. C.
Title:   Theoretical investigation into the low-temperature oxidation of ethylbenzene
Journal:   Proc. Combust. Inst.
Volume:   34
Page(s):   315 - 323
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013ALT/DLU315-323

Reaction:   2-phenylethyl peroxy radical → Styrene + HO₂
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   1.34x10¹² [s^-1] (T/298 K)^0.86 e^{-115571 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
300	1.02E-8
400	1.40E-3
500	1.77E0
600	2.13E2
700	6.65E3
800	8.93E4
900	6.81E5
1000	3.49E6
1100	1.34E7
1200	4.14E7
1300	1.08E8
1400	2.48E8
1500	5.09E8
1600	9.61E8
1700	1.69E9
1800	2.79E9
1900	4.39E9
2000	6.62E9