New empirical correlations for the prediction of critical properties and acentric factor of S-containing compounds

In the present study, simple empirical correlations have been developed to estimate the critical properties (<i>i.e.</i> T_C, P_C, and V_C) and acentric factor (ω) of S-containing compounds. The variables of correlations are a set of simple parameters, including normal boiling point temperature (T_b), molecular weight (MW), and the number of atoms and bonds. A comprehensive dataset containing more than 130 S-containing compounds, including thiophenes, sulfides, mercaptans, siloxanes, and others, has been used for the model development. The parameter selection of the models has been carried out using the Enhanced Replacement Method. Two specific linear and non-linear models have been separately developed for each critical property and ω. The genetic programming method was applied for the development of the non-linear model. Statistical evaluation of the developed models confirmed the satisfactory capability of the models to predict the critical properties and ω of new compounds. Indeed, the values of the coefficient of determination (R²) of the non-linear models for T_C, P_C, V_C, and ω were 0.9690, 0.9076, 0.9890, and 0.9467, respectively. In addition, the values of the average absolute relative deviation (AARD%) of the non-linear models for T_C, P_C, V_C, and ω were 2.1677, 7.8375, 3.8919, and 9.9344, respectively.