Solubility measurement, Hansen solubility parameter, molecular dynamic simulation and thermodynamic properties of 2-ethoxy-1-naphthoic acid in three binary solvents at 278.15–323.15 K

被引：0

作者：

Yuan, Haowei ^{[1
]}

Bai, Yadi ^{[1
]}

Jin, Chen ^{[1
]}

Li, Huimin ^{[1
]}

Jin, Huijie ^{[1
]}

Li, Yu ^{[1
]}

Li, Tao ^{[1
]}

Ren, Baozeng ^{[1
,2
]}

机构：

[1] College of Chemical Engineering, Zhengzhou University, Henan, Zhengzhou

[2] Zhongyuan Institute of Science and Technology, Zhengzhou

来源：

Journal of Molecular Liquids | 2025年 / 428卷

关键词：

2-Ethoxy-1-naphthoic acid; Apparent thermodynamic properties; Hansen solubility parameter; Molecular dynamic (MD) simulation; Solubility;

D O I：

10.1016/j.molliq.2025.127552

中图分类号：

学科分类号：

摘要：

The solubility behavior of 2-ethoxy-1-naphthoic acid (ENCA) in binary solvents is critical for its purification and application in pharmaceuticals and advanced materials. This study systematically investigates the solubility of ENCA in three binary solvents (methanol + water, ethanol + water, and n-propanol + water) at atmospheric pressure within the temperature range of 278.15 K–323.15 K using the gravimetric method. The results demonstrated that the solubility of ENCA exhibited a positive dependence on both temperature and the mass fraction of the alcohol component in all solvents, albeit with distinct sensitivity trends across the three binary solvent systems. Among five thermodynamic models evaluated, the modified Apelblat equation provided the most accurate predictions (ARD < 8 %). Thermodynamic analysis confirmed the dissolution process is endothermic and entropy-driven, with enthalpy contributions dominating the Gibbs free energy change (ΔsolG°). Molecular dynamics simulations and Hansen solubility parameters further elucidated that hydrogen bonding and electrostatic interactions between ENCA's polar groups and solvent molecules govern solubility trends. These findings offer fundamental insights into ENCA's solvation mechanisms and practical guidance for optimizing its crystallization processes in industrial applications. © 2025 Elsevier B.V.

引用

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