2-乙氧基-1-萘酸在278.15 ~ 323.15 K三种二元溶剂中的溶解度测定、Hansen溶解度参数、分子动力学模拟及热力学性质

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-09 DOI:10.1016/j.molliq.2025.127552

Haowei Yuan , Yadi Bai , Chen Jin , Huimin Li , Huijie Jin , Yu Li , Tao Li , Baozeng Ren

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引用次数: 0

摘要

2-乙氧基-1-萘酸（ENCA）在二元溶剂中的溶解度对其纯化及在医药和先进材料中的应用至关重要。本研究系统考察了ENCA在278.15 K - 323.15 K的常压下，在三种二元溶剂（甲醇+水、乙醇+水和正丙醇+水）中的溶解度。结果表明，ENCA在所有溶剂中的溶解度都与温度和醇组分的质量分数呈正相关，尽管在三种二元溶剂体系中具有明显的敏感性趋势。在评估的五个热力学模型中，修正的Apelblat方程提供了最准确的预测(ARD <；8%)。热力学分析证实了溶解过程是吸热和熵驱动的，焓的贡献主导了吉布斯自由能的变化（ΔsolG°）。分子动力学模拟和Hansen溶解度参数进一步阐明了ENCA极性基团与溶剂分子之间的氢键和静电相互作用决定了溶解度的变化趋势。这些发现为研究ENCA的溶剂化机理提供了基础，并为优化其在工业应用中的结晶过程提供了实践指导。

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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

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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

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 (Δ_solG°). 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.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.