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Author(s):   Burkle-Vitzthum, V.; Michels, R.; Scacchi, G.; Marquaire, P.-M.
Title:   Mechanistic modeling of the thermal cracking of decylbenzene. Application to the prediction of its thermal stability at geological temperatures
Journal:   Ind. Eng. Chem. Res.
Volume:   42
Page(s):   5791 - 5808
Year:   2003
Reference type:   Journal article
Squib:   2003BUR/MIC5791-5808

Reaction:   decylbenzeneToluene + 1-C9H18
Reaction order:   1
Temperature:   603 - 273 K
Pressure:  700 bar
Rate expression:   6.8x1012 [s-1] e-227610 [J/mole]/RT
Category:  Experiment
Data type:   Derived from fitting to a complex mechanism
Pressure dependence:   None reported
Experimental procedure:   Static or low flow - Data taken vs time
Excitation technique:   Thermal
Time resolution:   By end product analysis
Analytical technique:   Gas chromatography
Comments:   The authors studied the thermal cracking of decylbenzene at 330 ? under 70 MPa for time periods of 10 h to 1 month, up to 20% of conversion. Pyrolyses were carried out in gold cells loaded with 30 mg of sample and sealed under helium. A detailed kinetic model consisting of 946 free radicalreactions and 1 molecular reaction was developed to describe the results. The model adequately describes the formation of the main products: toluene, ethylbenzene, nonene, nonane, and octane. A global activation energy of 66 kcal mol-1 was found. The authors suggest that the molecular retroene reaction is the major path to toluene and nonene at 330 ?, but is expected to become negligible at 400 ?. The activation energy for the retroene reaction was modeled at about 54.4 kcal mol-1.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
603 1.32E-7
273 2.03E-31