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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-hydroxy-5-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → trans-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.36x109 [s-1] (T/298 K)1.66 e-42258 [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 6.02E1
400 6.71E3
500 1.23E5
600 9.08E5
700 3.93E6
800 1.22E7
900 3.00E7
1000 6.28E7
1100 1.17E8
1200 1.98E8
1300 3.14E8
1400 4.69E8
1500 6.70E8
1600 9.22E8
1700 1.23E9
1800 1.60E9
1900 2.02E9
2000 2.52E9
2100 3.08E9
2200 3.72E9
2300 4.43E9
2400 5.21E9
2500 6.07E9