An Overview of Mutual Solubility of Ionic Liquids and Water Predicted by COSMO-RS

Journal article

Publication Details

Author(s): Zhou T, Chen L, Ye Y, Chen L, Qi Z, Freund H, Sundmacher K
Journal: Industrial & Engineering Chemistry Research
Publisher: ACS American Chemical Society
Publication year: 2012
Volume: 51
Journal issue: 17
Pages range: 6256-6264
ISSN: 0888-5885


To properly screen and use ionic liquids (ILs) as environmental-friendly solvents in chemical reactors and separation processes, the knowledge of their solubilities with water is essential. In the present work, mutual solubilities of 1500 ILs (50 cations, 30 anions) with water at 298.15 K were predicted by using the conductor-like screening model for real solvents (COSMO-RS) as a thermodynamic model. On the basis of the COSMO-RS calculations, the influence of the types of anion and cation, side chain modifications and substituent groups on the mutual solubility with water was extensively analyzed. The data obtained can be used for the prescreening of Its as solvent candidates. Moreover, to understand the intrinsic solubility behavior in detail, different types of molecular interactions between ILs and water in solution were compared on the basis of the determination of multiple water-IL interaction energies from COSMO-RS computation. The results confirm that hydrogen bonding interactions between anions and water molecules have the dominant influence on the solubility. Finally, for the purpose of fast solubility estimation and solvent selection, COSMO-RS derived molecular descriptors which indicate the strength of anionic HB acceptors were calculated for typical anions and anion families.

FAU Authors / FAU Editors

Freund, Hannsjörg Prof. Dr.
Professur für Katalytische Reaktoren und Prozesstechnik

External institutions with authors

East China University of Science and Technology (ECUST)
Max-Planck-Institut für Dynamik komplexer technischer Systeme / Max Planck Institute for Dynamics of Complex Technical Systems

How to cite

Zhou, T., Chen, L., Ye, Y., Chen, L., Qi, Z., Freund, H., & Sundmacher, K. (2012). An Overview of Mutual Solubility of Ionic Liquids and Water Predicted by COSMO-RS. Industrial & Engineering Chemistry Research, 51(17), 6256-6264.

Zhou, Teng, et al. "An Overview of Mutual Solubility of Ionic Liquids and Water Predicted by COSMO-RS." Industrial & Engineering Chemistry Research 51.17 (2012): 6256-6264.


Last updated on 2018-07-08 at 15:09