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Title: High-temperature reactions of OH radicals with benzene and toluene
Journal: J. Phys. Chem. A
Volume: 110
Page(s): 5081 - 5090
Year: 2006
Reference type: Journal article
Squib: 2006SET/NAK5081-5090
Reaction:
Toluene + ·OH → 4-Methylphenol + H·
Reaction order:
2
Temperature:
700 - 1900
K
Pressure: 1.09 - 1.82 bar
Rate expression:
4.31x10-15 [cm3/molecule s] (T/298 K)3.23 e-24120 [J/mole]/RT
Uncertainty:
2.0
Category: Theory
Data type:
Transition state theory
Pressure dependence:
None reported
Comments:
The listed rate constants are those recommended in the paper on the basis of transition-state theory (TST) calculations as fitted to their experimental data on the overall rate of reaction. The quantum chemically predicted energetics were adjusted to fit the observed rate constants. To fit the experimental temperature dependence, the authors found it necessary to apply anharmonic corrections to two bending and one torsional vibration of the transition state.
The estimated uncertainty factor for the overall rate of reaction and the major reaction channels are 1.35 (at the 2 sigma level). The minor channels are estimated by the authors to have uncertainty factors of up to 2.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 700 | 1.08E-15 |
| 800 | 2.79E-15 |
| 900 | 6.11E-15 |
| 1000 | 1.18E-14 |
| 1100 | 2.10E-14 |
| 1200 | 3.46E-14 |
| 1300 | 5.40E-14 |
| 1400 | 8.05E-14 |
| 1500 | 1.15E-13 |
| 1600 | 1.61E-13 |
| 1700 | 2.17E-13 |
| 1800 | 2.87E-13 |
| 1900 | 3.72E-13 |