Investigation of the solubility of adipic acid in binary water-organic solvents H2O + (DMF, DMSO, and ACN) in the temperature range (T = 288.15 K to 313.15 K)

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-05 DOI:10.1016/j.molliq.2025.127692

Sintu Ganai , Bidhan Chandra Mahatha , Avishek Saha , Jit Chakraborty , Perwez Alam , Puspal Mukherjee , Habibur Shaikh , Deblina Mallick , Sanjay Roy

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引用次数: 0

Abstract

In this paper, the solubility of adipic acid in aqueous solutions of dimethylformamide (DMF), dimethyl sulfoxide (DMSO), and acetonitrile (ACN) was studied at various concentrations of organic co-solvent in the temperature range T = 288.15 K–313.15 K. Based on the obtained data, the thermodynamic parameters of adipic acid dissolution (enthalpy, entropy, and Gibbs energy) in these mixed solvents were calculated. It was found that the solubility gradually rises with an increasing weight percentage of the cosolvents DMF and DMSO; on the other hand, in case of ACN, the solubility is increased up to 60 wt% and after which it decreases with further increases ACN concentration. The solubility increases with temperature at particular concentration for any co-solvent system. The decreasing

Δ G_{t, c h}^{0} (i)

values for both DMF and DMSO were observed, whereas a positive increment for ACN, was observed starting around 50 wt% ACN. The solubility trends largely depend on the stability of adipic acid and the various short-range noncovalent interactions, such as solute–solvent and solvent–solvent interactions. The structural behaviour of adipic acid in various solvents was analysed using Density Functional Theory (DFT) to understand solubility influences based on molecular interactions. The study provides insights into the factors governing the solubility behaviour of adipic acid in diverse environments, specifically the molecular interactions and energetics of solute transfer between aqueous and organic phases.

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温度范围（T = 288.15 K ~ 313.15 K）下己二酸在二元水有机溶剂H2O + （DMF、DMSO、ACN）中的溶解度研究

本文在T = 288.15 K - 313.15 K的温度范围内，研究了己二酸在不同浓度的有机共溶剂（DMF）、二甲亚砜（DMSO）和乙腈（ACN）水溶液中的溶解度。根据所得数据，计算了己二酸在这些混合溶剂中的溶解热力学参数（焓、熵和吉布斯能）。结果表明，随着共溶剂DMF和DMSO重量百分比的增加，溶解度逐渐升高；另一方面，在ACN的情况下，溶解度增加到60 wt%，之后随着ACN浓度的进一步增加而降低。在特定浓度下，任何共溶剂体系的溶解度随温度的升高而增加。DMF和DMSO的ΔGt，ch0i值均呈下降趋势，而ACN的ch0i值从ACN的50%左右开始呈正增加趋势。溶解度的变化趋势很大程度上取决于己二酸的稳定性和各种短程非共价相互作用，如溶质-溶剂和溶剂-溶剂相互作用。利用密度泛函理论（DFT）分析了己二酸在不同溶剂中的结构行为，以了解分子相互作用对其溶解度的影响。该研究提供了对控制己二酸在不同环境中溶解度行为的因素的见解，特别是水相和有机相之间溶质转移的分子相互作用和能量学。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.