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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:   700 - 1500 K
Rate expression:   5.55x10-11 [cm3/molecule s] (T/298 K)2.50 e-192652 [J/mole]/RT
Uncertainty:   1.20000005
Category:  Review
Data type:   Experimental value and limited review
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 derived the 3-parameter rate expression after a review of the literature and inclusion of the the upper bound value recommended by Ingham et al. (Proc. Combust. Inst. 25 (1994) 767) at 773 K. The authors rate constant is at most 20% larger than the 2005 Baulch recommendation (J. Phys. Chem. Ref. Data 34 (2005) 757).

The listed 20% uncertainty is 2 sigma and only pertains to the temperature range of the authors experiments (1117 to 1366 K). It 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]
700 1.98E-24
750 2.13E-23
800 1.73E-22
850 1.11E-21
900 5.80E-21
950 2.57E-20
1000 9.90E-20
1050 3.37E-19
1100 1.03E-18
1150 2.88E-18
1200 7.43E-18
1250 1.78E-17
1300 4.01E-17
1350 8.52E-17
1400 1.72E-16
1450 3.33E-16
1500 6.17E-16