Application of Topological Index in Predicting Ionic Liquids Densities by the Quantitative Structure Property Relationship Method

Ionic
liquids have attracted much attention in past decade for
their unique properties. The density is an important property in industrial
application, however the density data are relatively scarce compared
with the great number of ILs. The quantitative structure property
relationship (QSPR) and group contribution method (GCM) have been
used for predicting ILs density. However, the accuracy of QSPR is
not as good as that of GCM. In this work, a desirable QSPR model was
developed to estimate ILs density. The general topological indexes
(TIs) proposed by our research group were used to develop the QSPR
model, which was on the basis of 5948 experimental data points for
188 ILs. The collected data are in the range of temperature (253.15–473.15)
K and pressure (0.1–250) MPa. The correlation coefficient (R2) and the overall average absolute deviation
are 0.998 and 0.422 %, respectively.