揭示了溶剂对2-戊基蒽醌在11种单一溶剂中溶解度的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-15 Epub Date: 2025-02-07 DOI:10.1016/j.molliq.2025.127079

Hongmei Zhang , Xudong Zhang , Hongyu Miao , Minna Liu , Mingdong Zhou , Yu Liu

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引用次数: 0

摘要

2-戊基蒽醌（2-AAQ）由于其在有机溶剂中的良好溶解性，是生产过氧化氢的高可溶性工作液体载体的重要化合物。本研究利用液相色谱法测定了2-AAQ在11种单一溶剂（甲醇、乙醇、1-丙醇、1-丁醇、2-丁醇、乙腈、乙酸乙酯、乙酸异丙酯、丙酮、丁酮、甲基异丁基酮）在288.15 K ~ 323.15 K范围内的溶解行为，发现温度与2-AAQ在各种溶剂中的平衡溶解度呈正相关。采用4个热力学方程（Van't Hoff方程、Apelblat方程、λh方程和NRTL模型）将实验溶解度数据与λh方程进行关联和验证，拟合结果最佳。通过溶剂性质与实验数据的相关性进一步研究了溶剂对2-AAQ平衡溶解度的影响，表明2-AAQ的平衡溶解度取决于多种因素，主要是内聚能密度和范德华相互作用，而不是由任何孤立的溶剂参数指导。分子动力学模拟研究了溶媒相互作用对2-AAQ溶解行为的影响。最后，利用NRTL模型计算了2-AAQ的混合热力学，表明混合过程是自发的、熵驱动的。

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Unveiling the solvent effects on the solubility of 2-Amyl Anthraquinone in eleven single solvents

2-Amyl Anthraquinone (2-AAQ) is a crucial chemical compound serving as a highly soluble working liquid carrier for the production of hydrogen peroxide due to its good solubility in organic solvents. In this research, the dissolution behavior of 2-AAQ in eleven single solvents (methanol, ethanol, 1-propanol, 1-butanol, 2-butanol, acetonitrile, ethyl acetate, isopropyl acetate, acetone, butanone, methyl isobutyl ketone) was determined utilizing the liquid chromatography approach at temperatures ranging from 288.15 K to 323.15 K, revealing a positive correlation between temperature and equilibrium solubility of 2-AAQ in various solvents. Four thermodynamic equations (Van't Hoff equation, Apelblat equation, λh equation, and NRTL model) were employed to correlate and verify the experimental solubility data with the λh equation showing the best fitting results. The influence of solvents on the equilibrium solubility of 2-AAQ was further investigated by the correlation of the solvent properties with the experimental data, suggesting that the equilibrium solubility of 2-AAQ depends on various factors, primarily cohesive energy density and Van der Waals interactions, instead of being directed by any isolated solvent parameter. Molecular dynamic simulations were also used to investigate the effects of solute–solvent interactions on the dissolving behavior of 2-AAQ. Finally, the NRTL model was used to calculate the mixing thermodynamics of 2-AAQ, indicating that the mixing process was spontaneous and entropy-driven.

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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.