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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-Methylfuran → 2-methyl-4,5-dihydrofuran-4-yl carbene
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.28x1012 [s-1] (T/298 K)1.27 e-279073 [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 | 3.31E-37 |
| 400 | 6.70E-25 |
| 500 | 1.73E-17 |
| 600 | 1.57E-12 |
| 700 | 5.66E-9 |
| 800 | 2.69E-6 |
| 900 | 3.30E-4 |
| 1000 | 1.57E-2 |
| 1100 | 3.75E-1 |
| 1200 | 5.33E0 |
| 1300 | 5.08E1 |
| 1400 | 3.53E2 |
| 1500 | 1.90E3 |
| 1600 | 8.36E3 |
| 1700 | 3.10E4 |
| 1800 | 9.99E4 |
| 1900 | 2.86E5 |
| 2000 | 7.37E5 |
| 2100 | 1.74E6 |
| 2200 | 3.83E6 |
| 2300 | 7.86E6 |
| 2400 | 1.52E7 |
| 2500 | 2.81E7 |