Evaluating the properties of ionic liquid at variable temperatures and pressures by quantitative structure–property relationship (QSPR)

Abstract

Ionic liquid (IL) thermodynamic properties, such as density, viscosity and thermal conductivity, are key parameters of chemical engineering processes at variable temperatures and pressures. In this study, we established norm descriptor-based QSPR models to predict IL properties at variable temperatures and pressures. The f-T-P (variation of property f with temperature T and pressure P) models were developed with 9019 data points from 314 ILs for density, 7342 data points from 351 ILs for viscosity and 608 data points from 87 ILs for thermal conductivity. These models had satisfactory statistical results for calculating IL properties. The validation analysis showed that these QSPR models had good stability and predictability. The norm descriptors were universal for predicting IL properties. Moreover, these QSPR models were applied to predict f-T-P model parameters for 16,329 ILs generated by combing the cations and anions in the dataset, which might be valuable and further application in chemical engineering.