Home
Resources
Publications
Thermochemistry of Ionic Liquid Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Izomerization and Transalkylation of Tert-Amylbenzenes

Thermochemistry of Ionic Liquid Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Izomerization and Transalkylation of Tert-Amylbenzenes

Sergey P Verevkin, Vladimir N Emel'yanenko, Alexey V Toktonov, Peter Goodrich, Christopher Hardacre

J Phys Chem B. 2009 Sep 24;113(38):12704-10.

PMID: 19719169

Abstract:

The chemical equilibrium of mutual interconversions of tert-amylbenzenes was studied in the temperature range 286-423 K using chloroaluminate ionic liquids as a catalyst. Enthalpies of isomerization and transalkylation of tert-amylbenzene were obtained from temperature dependences of the corresponding equilibrium constants in the liquid phase. The molar enthalpy of formation of tert-amylbenzene was measured using combustion calorimetry and was also obtained by the transpiration method. Using these experimental results, high-level ab initio methods (B3LYP and G3MP2) have been successfully tested for the prediction of reaction enthalpies for the four reactions under study. New experimental results have been used to derive a strain of tert-amylbenzene, which is useful in any additive scheme as the non-nearest-neighbor interaction which is specific for the branched alkylbenzenes.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP2049958	tert-Amylbenzene		2049-95-8	Price

As a specialist in analytical chemical Products, Alfa Chemistry offers consumers a wealth of raw materials and a full range of technologies and services.

QUICK LINKS

HEADQUARTERS

Tel:

Fax:

Email: