Solubility measurement, molecular simulations, Hansen solubility parameter and thermodynamic properties of isophthalic acid in binary solvents at 283.15–323.15 K

• Published in: The Journal of chemical thermodynamics 2024-06, Vol.193, p.107276, Article 107276
• Main Authors: Zhai, Xinyue, Luo, Jiaqi, Su, Qifan, Zou, Yuan, Wang, Yingchen, Zhang, Qiutong, Yan, Wenhao, Yu, Qiushuo
• Format: Article
• Language: English
• ISSN: 0021-9614; 1096-3626
• DOI: 10.1016/j.jct.2024.107276

•Solubility of isophthalic acid (IPA) in four different binary solvent systems was determined.•The experimental data was correlated with four thermodynamic models.•Molecular electrostatic potential surface (MEPS) and Hirshfeld surface (HS) analysis were used to investigate the intermolecular interactions.•The dissolution of isophthalic acid (IPA) was a non-spontaneous, endothermic and entropy-driven process. The solubility of isophthalic acid (IPA) in four different binary solvent systems (water + methanol, water + ethanol, water + 1-propanol, and water + isopropanol) was measured by the gravimetric method at atmospheric pressure from 283.15 K to 323.15 K. Under certain solvent compositions, the solubility of IPA increased with increasing temperature. The trend of solubility under isothermal conditions setting differs as the mole fraction of organic solvent increases. The solubility of IPA in water + methanol and water + ethanol systems increased with the mole fraction of methanol or ethanol. In the system of water + 1-propanol and water + isopropanol, as the mole fraction of organic solvent increased, the solubility of IPA increased firstly and then decreased gradually. The Hansen solubility parameters of IPA and selected solvents were analyzed, the analysis showed that the miscibility of IPA with the selected solvent was the result of many factors. Molecular electrostatic potential surface (MEPS) and Hirshfeld surface (HS) analysis were used to investigate the intermolecular interactions. The solubility data were correlated using the Apelblat equation, van't Hoff equation, λh equation, and Jouyban–Acree model. Besides, the vant Hoff equation was employed to analyze the apparent thermodynamic properties of dissolving process including the Gibbs energy, enthalpy and entropy. All positive values indicated that the dissolving process of IPA was non-spontaneous, endothermic, and entropy-driven.