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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)2CHO2CH3CH=CH2 + HO2
Reaction order:   1
Temperature:   300 - 750 K
Pressure:  1.01 bar
Rate expression:   3.35x1018 [s-1] (T/298 K)-9.20 e-158515 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 7.92E-10
325 5.04E-8
350 1.68E-6
375 3.37E-5
400 4.46E-4
425 4.21E-3
450 3.01E-2
475 1.70E-1
500 7.90E-1
525 3.10E0
550 1.05E1
575 3.16E1
600 8.49E1
625 2.08E2
650 4.69E2
675 9.81E2
700 1.93E3
725 3.57E3
750 6.27E3