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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-hydroxy-5-hydroperoxy-2,5-dihydro-furan-2-yl)-methyl → trans-2-hydroxy-2-methyl-2,5-dihydro-furan-5-ylperoxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.36x109 [s-1] (T/298 K)1.66 e-42258 [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 | 6.02E1 |
| 400 | 6.71E3 |
| 500 | 1.23E5 |
| 600 | 9.08E5 |
| 700 | 3.93E6 |
| 800 | 1.22E7 |
| 900 | 3.00E7 |
| 1000 | 6.28E7 |
| 1100 | 1.17E8 |
| 1200 | 1.98E8 |
| 1300 | 3.14E8 |
| 1400 | 4.69E8 |
| 1500 | 6.70E8 |
| 1600 | 9.22E8 |
| 1700 | 1.23E9 |
| 1800 | 1.60E9 |
| 1900 | 2.02E9 |
| 2000 | 2.52E9 |
| 2100 | 3.08E9 |
| 2200 | 3.72E9 |
| 2300 | 4.43E9 |
| 2400 | 5.21E9 |
| 2500 | 6.07E9 |