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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:
trans-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
2.52x109 [s-1] (T/298 K)1.19 e-30962 [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 | 1.03E4 |
| 400 | 3.25E5 |
| 500 | 2.72E6 |
| 600 | 1.17E7 |
| 700 | 3.41E7 |
| 800 | 7.78E7 |
| 900 | 1.50E8 |
| 1000 | 2.57E8 |
| 1100 | 4.05E8 |
| 1200 | 5.95E8 |
| 1300 | 8.31E8 |
| 1400 | 1.11E9 |
| 1500 | 1.44E9 |
| 1600 | 1.82E9 |
| 1700 | 2.24E9 |
| 1800 | 2.71E9 |
| 1900 | 3.22E9 |
| 2000 | 3.78E9 |
| 2100 | 4.38E9 |
| 2200 | 5.01E9 |
| 2300 | 5.69E9 |
| 2400 | 6.40E9 |
| 2500 | 7.15E9 |