Shedding Light on Thermodynamics and Physical Properties of Deep Eutectic Solvents for Separating Toluene-Heptane Mixtures Using COSMO-RS

A total of 150 deep eutectic solvents (DESs) with varying salt, hydrogen bond donor, and molar ratios were studied to develop a screening tool for separating toluene-heptane mixtures. The activity coefficient at infinite dilution (γ∞) of each DES was predicted using COSMO-RS, and selectivity (S∞), capacity (C∞), and performance index (PI) were calculated. Key DES properties, including density, viscosity, melting/freezing point, surface tension, and conductivity, were compiled from the literature to create a DES property library. A comprehensive screening tool with four evaluation criteria was developed, which identified ethyl triphenylphosphonium bromide:ZnCl2 (1:4) as the optimal solvent for toluene-heptane separation. Tetrabutyl-based DESs exhibited higher S∞, while phenyl phosphonium-based DESs showed higher C∞. DESs with Cl- anions provided higher selectivity, whereas those with Br- anions had higher capacity. Generally, DESs with high S∞ also showed high PI, indicating superior separation performance.