Prediction of Selective Extraction of Cresols from Aqueous Solutions by Ionic Liquids Using Theoretical Approach

This work reports the prediction of selective extraction of cresol from aqueous solutions using ionic liquids (ILs) as the solvent. Judicious screening of various ILs was carried out for all the three forms of cresol (i.e., o-cresol, m-cresol, and p-cresol). A quantum chemical based theoretical model "conductor-like screening model for real solvents" (COSMO-RS) was used to predict the selectivity of cresol in aqueous medium at infinite dilution. A screening of 360 possible ILs from 15 cations and 24 anions was carried out to determine the best IL for the removal of cresol from water. Amongst the phosphonium and imidazolium based cations, trihexyl tetradecyl-phosphonium [THTDP] and 1-octyl-3-methylimidazolium [OMIM] gave the highest selectivity other than the anions bromide and chloride. The selectivities for different cresols followed the pattern: m-cresol > p-cresol > o-cresol. Similarly for pyridinium and quinolium based cations, 1-ethylpyridinium [EPY] and 1-octylquinolium [OQU] gave the highest selectivity. Amongst the two cations studied for pyrrolidinium based cations, 1-hexyl-1-methylpyrrolidinium [HMPL] was the best. Trihexyl tetradecylphosphonium salicyclate [THTDP][SAL] gave the highest selectivity of 662 amongst all the ILs screened.