Physicochemical properties of drug-like fluids using thermodynamic models

Abstract

ABSTRACT In this paper, density, solubility parameter and transport properties viscosity, thermal conductivity and diffusion coefficient at infinite dilution in water (diffusivity) of drug-like fluids including two groups have been calculated. We have studied the modified perturbed hard trimmer chain equation of state combined with statistical model and modified rough hard-sphere (RHS) theory to model the solubility parameter and transport properties of drug-like fluids for temperature ranging from 129.95 to 1090.15 K and atmosphere pressure. From 838 experimental data points examined, the average absolute relative deviation (AARD) of calculated density was found to be 1.05%. In the case of solubility parameter, the new statistical-based model correlated 234 experimental data points with AARD equal to 0.70%. RHS-based model has also been extended to calculated 601, 771 and 261 experimental data points of viscosity, thermal conductivity and diffusivity with AARD equal to 3.11%, 2.12% and 7.69%, respectively.