Salt influence on MIBK/water liquid-liquid equilibrium: Measuring and modeling with ePC-SAFT and COSMO-RS

In biotechnological processes, salts might be present during reaction steps and in downstream processes. Salts are known to have a strong impact on phase equilibria of aqueous systems. In this work, the liquid-liquid equilibria (LLE) of ternary salt/MIBK/water mixtures were measured at 298.15 K and 1 bar up to the salt solubility limit. The salts studied in this work were NaCl, DO, KCl, NaNO3, LiNO3, Na2SO4, CH3COONa, and CH3COOLi. From these LLE measurements it was found that a high amount of salt is dissolved in the aqueous phase whereas only a very small amount of salt was detected in the MIBK phase. Further, the salting-out behavior of MIBK from the aqueous phase upon addition of different salts was investigated to study ion-specific effects. Two ion-specific models, ePC-SAFT and an extended version of COSMO-RS for electrolytes were used for modeling the binary system MIBK/water and ternary salt/MIBK/water systems. In case of the COSMO-RS based approach, the modeling results were fully predictive. In contrast, ion-specific binary interaction parameters between MIBK and ions were fitted to experimental LLE data of the ternary systems salt/MIBK/water when using ePC-SAFT. The results show that the COSMO-RS based approach allows for predicting the salt influence on LLE with acceptable accuracy, whereas ePC-SAFT allows for almost quantitative correlations of experimental data. (C) 2015 Elsevier B.V. All rights reserved.