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 → O₂ + 2-phenylethyl
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   4.24x10¹⁵ [s^-1] (T/298 K)^0.86 e^{-146335 [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	1.42E-10
400	4.25E-4
500	3.42E0
600	1.41E3
700	1.06E5
800	2.77E6
900	3.53E7
1000	2.73E8
1100	1.47E9
1200	6.00E9
1300	1.99E10
1400	5.57E10
1500	1.37E11
1600	3.01E11
1700	6.05E11
1800	1.13E12
1900	1.98E12
2000	3.29E12