Molecular based models for estimation of critical properties of pure refrigerants: Quantitative structure property relationship (QSPR) approach

Abstract

In the present survey, new quantitative structure–property relationships (QSPR) have been proposed to estimate critical properties of pure refrigerants. For developing these models, the experimental data of TC for 198 pure compounds, the experimental data of VC for 194 pure compounds, and the experimental data of PC for 197 pure compounds were applied. For each compound, 1650 molecular descriptors were determined. Enhanced replacement method (ERM), as an effectual tool for subset variable selection, was utilized. The proposed models are simple multivariate linear equations with six variables for estimation of TC, five variables for estimation of VC, and six variables for estimation of PC. The variables of models are computed from the molecular structure of refrigerants. The average absolute relative deviation (AARD, %) of the proposed models over all experimental data are 2.65%, 3.76%, and 4.65% for estimation of TC, VC, and PC, respectively.