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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-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy → HO2 + cis-4-Oxo-2-pentenal
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.13x1013 [s-1] (T/298 K)0.33 e-115897 [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 7.48E-8
400 9.12E-3
500 1.04E1
600 1.16E3
700 3.36E4
800 4.23E5
900 3.05E6
1000 1.49E7
1100 5.44E7
1200 1.61E8
1300 4.04E8
1400 8.91E8
1500 1.77E9
1600 3.23E9
1700 5.50E9
1800 8.84E9
1900 1.35E10
2000 1.99E10
2100 2.81E10
2200 3.86E10
2300 5.16E10
2400 6.74E10
2500 8.62E10