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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:   4-hydroxy-2-methyl-5-hydroperoxy-4,5-dihydro-furan-4-yl → trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   4.57x1010 [s-1] (T/298 K)0.98 e-116315 [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 2.58E-10
400 3.95E-5
500 5.36E-2
600 6.79E0
700 2.21E2
800 3.06E3
900 2.40E4
1000 1.26E5
1100 4.93E5
1200 1.55E6
1300 4.11E6
1400 9.53E6
1500 1.98E7
1600 3.79E7
1700 6.72E7
1800 1.12E8
1900 1.78E8
2000 2.71E8
2100 3.96E8
2200 5.62E8
2300 7.74E8
2400 1.04E9
2500 1.37E9