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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:
5-hydroxy-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yl → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.58x109 [s-1] (T/298 K)2.08 e-68618 [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 | 2.95E-3 |
| 400 | 5.21E0 |
| 500 | 5.13E2 |
| 600 | 1.17E4 |
| 700 | 1.15E5 |
| 800 | 6.65E5 |
| 900 | 2.67E6 |
| 1000 | 8.33E6 |
| 1100 | 2.15E7 |
| 1200 | 4.82E7 |
| 1300 | 9.66E7 |
| 1400 | 1.77E8 |
| 1500 | 3.03E8 |
| 1600 | 4.89E8 |
| 1700 | 7.51E8 |
| 1800 | 1.11E9 |
| 1900 | 1.58E9 |
| 2000 | 2.18E9 |
| 2100 | 2.94E9 |
| 2200 | 3.87E9 |
| 2300 | 5.00E9 |
| 2400 | 6.34E9 |
| 2500 | 7.92E9 |