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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-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → HO2 + 5-Methyl-2-furanol
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
5.17x1011 [s-1] (T/298 K)1.53 e-103345 [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 | 5.30E-7 |
| 400 | 2.59E-2 |
| 500 | 1.82E1 |
| 600 | 1.52E3 |
| 700 | 3.71E4 |
| 800 | 4.19E5 |
| 900 | 2.82E6 |
| 1000 | 1.32E7 |
| 1100 | 4.72E7 |
| 1200 | 1.38E8 |
| 1300 | 3.47E8 |
| 1400 | 7.69E8 |
| 1500 | 1.54E9 |
| 1600 | 2.86E9 |
| 1700 | 4.96E9 |
| 1800 | 8.12E9 |
| 1900 | 1.27E10 |
| 2000 | 1.90E10 |
| 2100 | 2.76E10 |
| 2200 | 3.87E10 |
| 2300 | 5.30E10 |
| 2400 | 7.09E10 |
| 2500 | 9.28E10 |