Reactivity COSMO method

Detailed kinetic investigations of the reaction of cumene with propene in [C2mim]Cl—AICI3 (X(AlCl3) = 0.67) were conducted by Joni et al. in a liquid-liquid biphasic reaction mode [24]. Various products (di-, tri- and tetraisopropylbenzene) result from a series of consecutive alkylation reactions. It is necessary to take the solubility of these products into account to fit kinetic models to the data. A conductor-like screening model for real solvent (COSMO-RS) method was used to predict the relative solubilities of the products. Higher alkylated products are less soluble in the reactive ionic liquid phase, leading to an irtproved selectivity for the monoalkylated product. 

---