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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:   trans-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.91x107 [s-1] (T/298 K)3.45 e-41840 [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 1.55E0
400 2.77E2
500 7.39E3
600 7.42E4
700 4.19E5
800 1.63E6
900 4.92E6
1000 1.24E7
1100 2.72E7
1200 5.37E7
1300 9.78E7
1400 1.67E8
1500 2.68E8
1600 4.14E8
1700 6.14E8
1800 8.81E8
1900 1.23E9
2000 1.68E9
2100 2.24E9
2200 2.93E9
2300 3.77E9
2400 4.78E9
2500 5.99E9