期刊
JOURNAL OF CHEMICAL THERMODYNAMICS
卷 163, 期 -, 页码 -出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jct.2021.106605
关键词
Solubility; Thermodynamic properties; Solvent effect; Molecular simulation; NN0-Diphenyl thiourea
资金
- National Natural Science Foundation of China [22008173]
The solubility of DPTU in twelve organic solvents was found to increase with temperature, and various thermodynamic models showed good correlation with the experimental data. Analysis using the NRTL model indicated that the mixing process of DPTU in organic solvents is spontaneous, and molecular simulations showed the formation of hydrogen bonds between DPTU and the selected solvents.
In this work, the equilibrium solubility and thermodynamic properties of N, N'-Diphenyl thiourea (DPTU) in twelve organic solvents were reported. The solubility of DPTU in twelve organic solvents was investi-gated by gravimetric method from 283.15 K to 323.15 K under atmospheric pressure. It was proved that the solubility of DPTU in twelve organic solvents is positively correlated with temperature. The results indicated the solubility of DPTU in pure solvents was well correlated by modified Apelblat equation, kh equation, Van't Hoff equation, and the NRTL model, which showed less than 8% average relative devi-ation (ARD) for all the four thermodynamic models. Furthermore, the thermodynamic properties of DPTU in selected solvents were analyzed by the NRTL model, which indicated that the mixing process of DPTU in organic solvents is spontaneous. In addition, the physicochemical properties of twelve organic solvents were investigated to determine the effect of solvent effects on solubility. The intermolecular forces were determined through molecular simulations, including Hirshfeld surface analysis (HS), Molecular Electrostatic Potential Surface (MEPs), and Radial distribution function (RDF) analysis. The results showed that hydrogen bond can be formed between DPTU and the selected solvents, which can help to further explain the dissolution behavior of DPTU in the solvents. (c) 2021 Elsevier Ltd.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据