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 → C₆H₅CH(·)CH₂OOH
Reaction order:   1
Temperature:   300 - 2000 K
Rate expression:   3.48x10¹¹ [s^-1] (T/298 K)^0.70 e^{-119728 [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	4.99E-10
400	9.93E-5
500	1.56E-1
600	2.15E1
700	7.37E2
800	1.06E4
900	8.50E4
1000	4.53E5
1100	1.79E6
1200	5.68E6
1300	1.51E7
1400	3.51E7
1500	7.32E7
1600	1.39E8
1700	2.47E8
1800	4.12E8
1900	6.51E8
2000	9.86E8