Solubility measurement and thermodynamic properties of Nintedanib Esylate Hemihydrate in pure solvents

被引：18

作者：

Ma, Jinju ^{[1
,2
]}

Huang, Jingyi ^{[1
]}

Cao, Zidan ^{[1
]}

Sha, Jiao ^{[1
]}

Sun, Renren ^{[1
]}

He, Haixia ^{[1
]}

Wan, Yameng ^{[1
]}

Li, Yu ^{[1
]}

Li, Tao ^{[1
]}

Ren, Baozeng ^{[1
]}

机构：

[1] Zhengzhou Univ, Sch Chem Engn, Zhengzhou 450001, Henan, Peoples R China

[2] Yellow River Conservancy Tech Inst, Sch Environm Engn, Kaifeng 475004, Henan, Peoples R China

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2022年 / 352卷

关键词：

Nintedanib Esylate Hemihydrate; Thermodynamic properties; Molecular dynamics simulation; Thermodynamic models; MOLECULAR-DYNAMICS SIMULATION; RADIAL-DISTRIBUTION FUNCTION; PARAMETERS; REPRESENTATION; MIXTURES; WATER; ACID;

D O I：

10.1016/j.molliq.2022.118624

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The thermodynamic property of NE crystallization in 10 pure solvents was studied, and the solid-liquid equilibrium solubility of NE in these ten solvents was determined by laser dynamic method. The result showed that the solubility was proportional to the temperature. Five models including the modified Apleblat model, kh model, Polynomial model, Van't Hoff model, and Yaws model were adopted to fit the solubility of the solute in a single solvent, and the result showed that the Polynomial model had a high fitting degree for the solubility of NE in the single solvent chosen. The activity coefficients, as well as thermodynamic properties of the mixing, were obtained and studied. The effect of solvents themselves on the solubility order of Nintedanib Esylate was also studied by correlating to the solubility of Nintedanib Esylate through the KAT-LSER model. What is more, by adopting Molecular Dynamic simulation, it was proved that the Nintedanib Esylate solubility in different solvents could be largely influenced by the interaction of the solute molecules and solvent molecules. (C) 2022 Elsevier B.V. All rights reserved.

引用

页数：17

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