Vapour–liquid and vapour–liquid–liquid equilibrium modeling for binary, ternary, and quaternary systems of solvents

Prediction of Solubility of Active Pharmaceutical Ingredients in Single Solvents and Their Mixtures — Solvent Screening

“…Table 1. The results of the prediction using the NRTL-SAC and UNIFAC models with the experimental values of Chen et al [20,24]…”

“…In the NRTL-SAC model, the combinatorial part is calculated by Equation (45): x x Therefore, from fixed values of τ i, j and α i, j one can find G i, j . The segment numbers for the common solvents can be found from the literature [20]. After putting the values of segments for solvents and initial guess values for the solute segments, the written code for NRTL-SAC starts solving for the mole fractions at saturation for all of the species in the solution (see Figure 3).…”

“…One of the main applications of the thermodynamic models is in the chemical industries which use solvent (or their mixtures) [19][20][21][22]. Two cases of the vapor-liquid equilibrium of common industrial solvent systems are discussed here.…”

“…Based on their work, the estimated parameters were found; however, they were not used to further validate the models for other operating conditions. In a study by Sheikholeslamzadeh et al, they used the NRTL-SAC and UNIFAC models to predict these azeotropic systems [20]. Table 1 (from their work) shows average relative deviation for the compositions and temperature for the two systems.…”

“…It was found that glycol can move the azeotrope point and therefore, enhance the separation process. Sheikholeslamzadeh et al have used both the NRTL-SAC and UNIFAC models to perform phase calculations and assess the capacity of the mentioned models in the prediction of binary and ternary systems containing glycol and alcohols [20].…”