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Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   cis-5-hydroxy-2-methyl-2,5-dihydro-furan-2-ylperoxy → HO2 + cis-4-Oxo-2-pentenal
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.17x1013 [s-1] (T/298 K)0.32 e-112968 [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 transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.51E-7
400 2.28E-2
500 2.18E1
600 2.14E3
700 5.72E4
800 6.75E5
900 4.63E6
1000 2.17E7
1100 7.68E7
1200 2.21E8
1300 5.42E8
1400 1.17E9
1500 2.29E9
1600 4.11E9
1700 6.91E9
1800 1.10E10
1900 1.66E10
2000 2.41E10
2100 3.39E10
2200 4.61E10
2300 6.12E10
2400 7.93E10
2500 1.01E11