The infinite dilution activity coefficient,γi∞, is a frequently used molecular descriptor to pre-select a solvent for various kinds of fluid separations. Unfortunately, information related to these coefficients is scattered through-out the open literature. Therefore, an open-source γi∞-database containing 77.173 γi∞ data points over the temperature interval 243 K < T < 555.6 K for 268 solutes and 692 solvents is provided in the electronic supporting information of this work. Additionally, we performed an inter- and extrapolation data analysis algorithm using the Van ‘t Hoff equation to extend the γi∞ data points at 298.15 K. The γi∞ for five solutes (n-hexane, benzene, chloroform, acetone and ethanol) in a wide range of molecular solvents and ionic liquids (ILs) were compared. Various trends between the molecular solvent structure and the γi∞ are visualized, which allows for not only a pre-selection of solvents for targeted γi∞ but also visualizes the effect molecular modification of the solvent will have on the γi∞. Overall, the presented methodology is complementary to approaches using simulation software, and helps acquiring a detailed understanding of the effect of the solvent structure on the γi∞, which will facilitate solvent pre-selection in an early process design stage towards greener fluid separations.
- Fluid separations
- Infinite dilution activity coefficients
- Intermolecular interactions
- Open-source database