NIST Chemical Kinetics Database

Author(s):   Huang, H. F.; Merthe, D. J.; Zador, J.; Jusinski, L. E.; Taatjes, C. A.
Title:   New experiments and validated master-equation modeling for OH production in propyl + O2 reactions
Journal:   Proc. Combust. Inst.
Volume:   33
Page(s):   293 - 299
Year:   2011
Reference type:   Journal article
Squib:   2011HUA/MER293-299

Reaction:   (CH₃)2CHO₂ → Methyloxirane + ·OH
Reaction order:   1
Temperature:   300 - 750 K
Pressure:  1.01 bar
Rate expression:   6.16x10²⁶ [s^-1] (T/298 K)^-22.97 e^{-225771 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface properties were adjusted to represent experimental yields of OH radicals. 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 (10 - 7600 Torr). The quoted expression is for 760 Torr.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [s^-1]
300	2.59E-13
325	4.35E-11
350	3.10E-9
375	1.12E-7
400	2.35E-6
425	3.16E-5
450	2.96E-4
475	2.05E-3
500	1.10E-2
525	4.76E-2
550	1.72E-1
575	5.29E-1
600	1.42E0
625	3.41E0
650	7.36E0
675	1.45E1
700	2.65E1
725	4.51E1
750	7.22E1