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Home ©NIST, 2013 Accessibility information |
Title: Investigation of the reaction of toluene with molecular oxygen in shock-heated gases
Journal: Combust. Flame
Volume: 147
Page(s): 195 - 208
Year: 2006
Reference type: Journal article
Squib: 2006OEH/DAV195-208
Reaction:
Toluene + O2 → Benzyl + HO2
Reaction order:
2
Temperature:
1117 - 1366
K
Pressure: 1.60 - 1.87 bar
Rate expression:
2.99x10-8 [cm3/molecule s] e-220915 [J/mole]/RT
Uncertainty:
1.2
Category: Experiment
Data type:
Absolute value measured directly
Pressure dependence:
None reported
Experimental procedure:
Shock tube
Excitation technique:
Thermal
Time resolution:
In real time
Analytical technique:
Vis-UV absorption
Comments:
Formation of benzyl radicals in shock heated gas was monitored by absorbtion at 266 nm and rate constants determined by fitting the derived radical profiles with a detailed reaction mechanism.
The authors suggest the activation energy derived with this two-parameter fit is too high and prefer their 3-parameter fit which includes literature results at 773 K. They specifically recommend that this expression not be extrapolated outside of the experimental temperature range.
The 20% uncertainty is 2 sigma and takes into account uncertainty in temperature, pressure, initial mixture concentrations, secondary chemistry, absorption cross sections, and fitting the data
to computed profiles (uncertainty due to absorbance signal-to-noise).
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 1117 | 1.40E-18 |
| 1125 | 1.65E-18 |
| 1150 | 2.76E-18 |
| 1175 | 4.52E-18 |
| 1200 | 7.24E-18 |
| 1225 | 1.14E-17 |
| 1250 | 1.75E-17 |
| 1275 | 2.66E-17 |
| 1300 | 3.97E-17 |
| 1325 | 5.84E-17 |
| 1350 | 8.47E-17 |
| 1366 | 1.07E-16 |