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Accessibility information
Author(s):   Senosiain, J.P.; Klippenstein, S.J.; Miller, J.A.
Title:   Pathways and rate coefficients for the decomposition of vinoxy and acetyl radicals
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   5772 - 5781
Year:   2006
Reference type:   Journal article
Squib:   2006SEN/KLI5772-5781

Reaction:   CH3COCO + ·CH3
Reaction order:   1
Temperature:   200 - 2500 K
Rate expression:   3.87x1013 [s-1] (T/298 K)0.63 e-70698 [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 rate constants were calculated using RRKM theory. Rate constants were calculated for wide ranges of temperatures and pressures using master equation modeling.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 1.04E-5
300 1.91E1
400 2.73E4
500 2.21E6
600 4.22E7
700 3.52E8
800 1.75E9
900 6.13E9
1000 1.68E10
1100 3.88E10
1200 7.80E10
1300 1.41E11
1400 2.36E11
1500 3.70E11
1600 5.50E11
1700 7.80E11
1800 1.07E12
1900 1.42E12
2000 1.83E12
2100 2.31E12
2200 2.86E12
2300 3.48E12
2400 4.17E12
2500 4.93E12