Solubility measurements, correlations, DFT calculations, and thermodynamic properties of p-methylbenzyl alcohol in twelve organic solvents

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Liquids Pub Date : 2024-07-23 DOI:10.1016/j.molliq.2024.125614

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Abstract

This study had investigated the solubility of p-methylbenzyl alcohol (PMAL) by the static equilibrium method. Solubility data were determined in six common alcoholic solvents (methanol, ethanol, n-propanol, i-propanol, n-butanol, i-butanol) and non-alcoholic solvents (acetone, acetonitrile, ethyl formate, ethyl acetate, dichloromethane, 1,2-dichloroethane) over a temperature range of 278.15–313.15 K. The effect of temperature on PMAL solubility was significant in both solvent types, particularly in acetonitrile. Six thermodynamics models were employed to correlate the solubility data, with the modified Apelblat equation providing the best fit. The study also analyzed the factors influencing PMAL solubility by integrating the physicochemical properties of the solvents with Density Functional Theory calculations. The result suggested that multiple factors affect PMAL solubility in both solvent categories. Additionally, the electrostatic potential energy surfaces and the solvent–solute interaction energies were calculated based on Density Functional Theory. The order of interaction energies correlated with solubility trends. The calculated apparent thermodynamic properties, derived from the Van’t Hoff equation, revealed that the dissolution process was entropy-driven with heat absorption.

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对甲基苯甲醇在十二种有机溶剂中的溶解度测量、相关性、DFT 计算和热力学特性

本研究采用静态平衡法研究了对甲基苯甲醇（PMAL）的溶解度。在六种常见的酒精溶剂（甲醇、乙醇、-丙醇、-丙醇、-丁醇、-丁醇）和非酒精溶剂（丙酮、乙腈、甲酸乙酯、乙酸乙酯、二氯甲烷、1,2-二氯乙烷）中测定了溶解度数据，温度范围为 278.15-313.15 K。在这两种溶剂中，温度对 PMAL 溶解度的影响都很大，尤其是在乙腈中。研究采用了六种热力学模型来关联溶解度数据，其中改良阿佩尔布拉特方程的拟合效果最好。研究还通过密度泛函理论计算整合了溶剂的物理化学特性，分析了影响 PMAL 溶解度的因素。结果表明，多种因素会影响 PMAL 在两类溶剂中的溶解度。此外，还根据密度泛函理论计算了静电势能面和溶剂-溶质相互作用能。相互作用能的顺序与溶解度趋势相关。根据 Van't Hoff 方程计算得出的表观热力学性质表明，溶解过程是由熵驱动和吸热的。

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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.