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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:  1.33E-3 bar
Rate expression:   1.58x109 [s-1] (T/298 K)-1.04 e-120244 [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 1.82E-12
400 2.31E-7
500 2.53E-4
600 2.60E-2
700 6.93E-1
800 7.98E0
900 5.26E1
1000 2.35E2
1100 7.93E2
1200 2.17E3
1300 5.04E3
1400 1.03E4
1500 1.91E4
1600 3.27E4
1700 5.22E4
1800 7.90E4
1900 1.14E5
2000 1.58E5
2100 2.12E5
2200 2.76E5
2300 3.51E5
2400 4.36E5
2500 5.32E5
2600 6.38E5
2700 7.54E5
2800 8.79E5
2900 1.01E6
3000 1.15E6