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Accessibility information
Author(s):   Xu, Z.F.; Xu, K.; Lin, M.C.
Title:   Ab Initio Kinetics for Decomposition/Isomerization Reactions of C2H5O Radicals
Journal:   CHEMPHYSCHEM
Volume:   10
Page(s):   972 - 982
Year:   2009
Reference type:   Journal article
Squib:   2009XU/XU972-982

Reaction:   CH3CHOHCH2O + ·CH3
Reaction order:   1
Temperature:   300 - 3000 K
Pressure:  1.01 bar
Rate expression:   1.49x1013 [s-1] (T/298 K)-3.59 e-145029 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 8.18E-13
400 5.98E-7
500 1.65E-3
600 2.87E-1
700 1.05E1
800 1.46E2
900 1.08E3
1000 5.15E3
1100 1.78E4
1200 4.90E4
1300 1.12E5
1400 2.25E5
1500 4.02E5
1600 6.60E5
1700 1.01E6
1800 1.45E6
1900 1.99E6
2000 2.62E6
2100 3.33E6
2200 4.11E6
2300 4.95E6
2400 5.83E6
2500 6.73E6
2600 7.65E6
2700 8.56E6
2800 9.46E6
2900 1.03E7
3000 1.12E7