"Comparison of Group Contribution Methods for Ionic Liquids"

Abstract

Ionic liquids (ILs) stand out as a possible green substitute for the conventional solvents due to their characteristics such as low vapor pressure, versatility, and chemical stability. However, experimental studies are still expensive and molecular simulations demand high computational power. On the other hand, group contribution methods (GCMs) emerge as a viable tool for properties' prediction. In this study, twenty -five ILs were selected, the properties were evaluated and compared using the modified Joback (MJ) and Marrero-Gani (MG) GCMs. The range of application was analyzed, and the accuracy of the calculated specific mass was evaluated using literature. The results show that the MJ method is superior, once it could describe all the selected ILs and with a mean specific mass deviation 10.31 times smaller than MG.