New interaction parameters from VLE data for group contribution (GC-NRTL) model

The non-randomness two-liquid (NRTL) activity coefficient model and its variants are widely used in phase equilibria calculations. In the present study, the number of main groups of the NRTL-FAC (GC-NRTL) model (Fluid Phase Equilibria, 541:113088, 2021), was extended from 50 to 66 (including 125 subgroups). 160 molecules containing 3318 binary vapor–liquid-equilibrium (VLE) data sets (54,689 data points) were used in the extension of the model. That is, the main groups including DOH, ACRY, ClC = C, COO, ACCN, NCO, Anhydrides, ACCHO, ACCOOH, OCCOH, Lactames, Lactones, Peroxides, CF3H, CF3Cl, and CF4 were added to the main group list of the GC-NRTL model. In addition, the temperature dependency of interaction parameters was changed for better fitting, which results in a lower deviation compared to the experimental data. The quality of the used experimental data was evaluated using the thermodynamic consistency tests, including the Herington test, Van Ness test, point test, infinite dilution test, EoS test, and endpoint test.