Preferential solvation of xylitol in ethanol + water co-solvent mixtures according to the IKBI and QLQC methods

Abstract

The preferential solvation parameters, i.e., the differences between the local around the solute and bulk mole fractions of the solvents in solutions of xylitol in ethanol + water binary mixtures are derived from their thermodynamic properties by means of the inverse Kirkwood-Buff integrals (IKBI) and quasi-lattice quasi-chemical (QLQC) methods. According to IKBI method it is found that xylitol is sensitive to solvation effects, so the preferential solvation parameter δxE,S, is slightly positive in water-rich and negative in mixtures beyond 0.25 in mole fraction of ethanol. In different way, according to QLQC method negative values of δxE,S are found in all the compositions evaluated. The more solvation by ethanol observed in water-rich mixtures could be due mainly to polarity effects. Otherwise, the preference of this compound for water in ethanol-rich mixtures could be explained in terms of the bigger acidic behavior of water interacting with hydrogen-acceptor hydroxyl groups in xylitol.