Liquid–Liquid Equilibrium for Ternary Mixtures of Isobutyl Acetate + Isobutanol + Ethylene Glycol/Ethanolamine/Diethanolamine at 298.15 and 308.15 K

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Abstract Isobutyl acetate (IBAC) and isobutanol (IBA) are benign solvents that are commonly applied in the electronics and pharmaceutical industries. During the application process, a mixture of IBAC and IBA is usually generated. Since the binary system of IBAC and IBA exhibits minimum-boiling azeotropic behavior, it is challenging to recover the solvents by general distillation technology. In this study, three solvents─ethylene glycol, ethanolamine, and diethanolamine─were chosen as extraction agents to separate the mixture of IBAC and IBA. The liquid–liquid equilibrium (LLE) data for the mixtures (IBAC + IBA + ethylene glycol/ethanolamine/diethanolamine) were measured at 298.15 and 308.15 K. The extraction performance of the agents was assessed on the basis of selectivity and partition ratio. The results revealed that ethanolamine exhibited a superior capability for extracting IBA. The tie-line data were correlated by employing the NRTL thermodynamic model, with an RMSD lower than 0.01. Additionally, a topological analysis substantiated the reliability and consistency of the regressed model parameters. To explore the extraction mechanism, the molecular interactions were analyzed by quantum chemical calculations, offering a reference for selecting solvents for separating the azeotrope.

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