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Author(s):   Oehlschlaeger, M.A.;Davidson, D.F.;Hanson, R.K.
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 + O2Benzyl + 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:   1.20000005
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