p(T, p) model for ionic liquids based on quantitative structure-property relationship calculations

摘要

Densities of ionic liquids have been estimated using a quantitative structure-property relationship (QSPR) methodthat involved 11 molecular descriptors. Density data of 238 experimental data sets for 163 ionic liquids (3020 datapoints) were used to obtain the QSPR model for a wide range of temperatures and pressures: 258-393 K and0.09-207 MPa. Results show that the QSPR model to estimate the liquid density (R2 = 0.9307; AARD = 2.00) is accurateenough and gives lower deviations than any other similar QSPR model currently available in the literature