Using the Quantitative Structure-Property Relationship to Correlate the Infinite Dilution Activity Coefficients of Organic Compounds in 1-Ethyl-3-Methylimidazolium Diethylphosphate

Abstract

On the basis of the quantitative structure-property relationship (QSPR) method and the quantum chemical descriptors including molecular van der Waals volume (Vmc), dipole moments (μ), the most negative formal charge in solute molecule (q-), and the most positive formal charge on a hydrogen atom in solute molecule (q+) of organic compounds, the values of activity coefficients at infinite dilution, , for 16 solutes in ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) at 323.15 K were correlated with the descriptors. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][DEP] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.