Abstract Investigation upon the solubility of monobenzone in aqueous co-solvent mixtures of isopropanol, n-propanol, ethylene glycol (EG) and ethanol was performed via a saturation shake-flask technique at temperatures from 283.15 K to 328.15 K under pressure of p = 101.2 kPa. Experimental solubility magnitude presented positive dependence upon the mass fraction of each co-solvent and temperature. The greatest solubility value on the mole fraction scale was observed in the neat co-solvents. The equilibrated solids with corresponding co-solvent mixtures were characterized through an X-ray power diffraction (XRD) technique, demonstrating the absence of polymorphic transformation or solvate formation. The Jouyban-Acree model was adopted to mathematically describe the monobenzone solubility data. The maximum magnitudes of RAD and RMSD were 3.17 × 10−2 and 7.64 × 10−4, respectively. The local mole fractions of isopropanol (n-propanol, EG or ethanol) and water adjacent monobenzone were quantitatively studied by the Inverse Kirkwood–Buff integrals method. The parameters of preferential solvation for the isopropanol (n-propanol, EG or ethanol) were positive in the isopropanol (n-propanol, EG or ethanol) mixtures in intermediate and alcohol-rich compositions, indicating that monobenzone was preferentially solvated by the isopropanol (n-propanol, EG or ethanol). Monobenzone mainly acted as a Lewis acid which interacted with proton-acceptor functional group of the alcohols. Furthermore, the analysis of linear solvation energy relationships was made with a suitable combination of the solvent polarity descriptors to reveal the nature of intermolecular interactions bringing about the solubility variation in the co-solvent mixtures.

中文翻译：

---

Monobenzone 在几种醇的水性共溶剂混合物中的溶解度：测定、建模和热力学方面分析

摘要 通过饱和摇瓶技术在 283.15 K 至 328.15 K 的温度和 p = 101.2 的压力下研究了单苯酮在异丙醇、正丙醇、乙二醇 (EG) 和乙醇的水性共溶剂混合物中的溶解度千帕。实验溶解度大小与每种共溶剂的质量分数和温度呈正相关。在纯共溶剂中观察到摩尔分数尺度上的最大溶解度值。具有相应共溶剂混合物的平衡固体通过 X 射线功率衍射 (XRD) 技术进行表征，证明不存在多晶型转变或溶剂化物形成。采用 Jouyban-Acree 模型对单苯酮溶解度数据进行数学描述。RAD 和 RMSD 的最大震级为 3。分别为 17 × 10−2 和 7.64 × 10−4。异丙醇（正丙醇、EG 或乙醇）的局部摩尔分数和与单苯酮相邻的水通过逆柯克伍德-布夫积分法进行定量研究。在中间体和富含醇的组合物中的异丙醇（正丙醇、EG 或乙醇）混合物中，异丙醇（正丙醇、EG 或乙醇）的优先溶剂化参数为正，表明单苯酮优先被异丙醇溶剂化（正丙醇、EG 或乙醇）。Monobenzone 主要充当路易斯酸，与醇的质子受体官能团相互作用。此外，