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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:  101 bar
Rate expression:   7.18x1014 [s-1] (T/298 K)-3.55 e-161833 [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 4.66E-14
400 1.86E-7
500 1.42E-3
600 4.88E-1
700 2.91E1
800 5.85E2
900 5.75E3
1000 3.44E4
1100 1.44E5
1200 4.61E5
1300 1.21E6
1400 2.71E6
1500 5.36E6
1600 9.59E6
1700 1.58E7
1800 2.44E7
1900 3.56E7
2000 4.95E7
2100 6.61E7
2200 8.54E7
2300 1.07E8
2400 1.31E8
2500 1.57E8
2600 1.84E8
2700 2.13E8
2800 2.42E8
2900 2.71E8
3000 3.01E8