Physicochemical Properties of Drug-Like Fluids Using Thermodynamic Models
Physics and chemistry of liquids(2021)
摘要
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.
更多查看译文
关键词
Solubility parameter,transport,rough hard-sphere,perturbed hard-trimmer chain,drug-like
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要