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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:
2-methyl-4,5-dihydrofuran-4-yl carbene → 2-Methylfuran
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
6.31x1011 [s-1] (T/298 K)1.07 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 | 3.30E4 |
| 400 | 2.97E6 |
| 500 | 4.67E7 |
| 600 | 3.04E8 |
| 700 | 1.19E9 |
| 800 | 3.36E9 |
| 900 | 7.67E9 |
| 1000 | 1.50E10 |
| 1100 | 2.63E10 |
| 1200 | 4.22E10 |
| 1300 | 6.35E10 |
| 1400 | 9.07E10 |
| 1500 | 1.24E11 |
| 1600 | 1.64E11 |
| 1700 | 2.11E11 |
| 1800 | 2.64E11 |
| 1900 | 3.24E11 |
| 2000 | 3.91E11 |
| 2100 | 4.64E11 |
| 2200 | 5.44E11 |
| 2300 | 6.30E11 |
| 2400 | 7.22E11 |
| 2500 | 8.20E11 |