Solvent Effect and Preferential Solvation Analysis of Isophthalic Acid Solubility in Acetone (1) + Water (2) and Acetic Acid (1) + Water (2) Mixtures

Abstract Data on solubility of isophthalic acid in acetone (1) + water (2) and acetic acid (1) + water (2) mixtures over the full composition range were used to analyze solvent effect by using linear solvation energy relationships approach considering Kamlet, Abboud, and Taft parameters as solvent d...
Ausführliche Beschreibung

Abstract Data on solubility of isophthalic acid in acetone (1) + water (2) and acetic acid (1) + water (2) mixtures over the full composition range were used to analyze solvent effect by using linear solvation energy relationships approach considering Kamlet, Abboud, and Taft parameters as solvent descriptors to provide detail information on the solute–solvent and solvent–solvent interactions. Solvent effect analysis revealed which types of interactions were the main essential characteristics of solvent mixtures for solubility variation. Results indicate that cavity term and hydrogen bonding interactions were the main contributors to solvent effect on solubility in aqueous mixtures studied here. The inverse Kirkwood–Buff integral method was used to determine and analyze the possibility of preferential solvation of isophthalic acid by each of solvents in aqueous binary mixtures. The local mole fraction of acetone and acetic acid in solvation shell of isophthalic acid was determined as a function of bulk mole fraction of solvents over the full composition range in binary mixtures. The extent of preferential solvation was discussed by considering the characteristics of isophthalic acid and pure solvents and their possible mutual interactions. In addition, COSMO-RS computation was used for qualitative analysis of intermolecular interactions. Ausführliche Beschreibung