Solubility Measurement, Molecular Simulation, and Correlation of Glucono-δ-Lactone in Four Binary Solvents at 288.15–328.15 K

Abstract

The apparent mole fraction solubility of glucono-δ-lactone (GDL) was determined by a gravimetric method in four binary solvent systems: water + ethanol, water + i-propanol, water + n-propanol, and water + acetic acid. The experiments were carried out at atmospheric pressure over a temperature range from 288.15 K to 328.15 K. The results indicate that the solubility of GDL is positively correlated with temperature and with the mole fraction of water in the binary solvent systems. In addition, the structural characteristics of GDL molecules and intermolecular interactions were clarified by molecular electrostatic potential surface (MEPS) analysis and Hirshfeld surface (HS) analysis. For correlating the solubility data, the modified Apelblat equation, the van’t Hoff equation, and the λh equation were compared. Based on an evaluation using relative deviation (RD), average relative deviation (ARD), and root-mean-square deviation (RMSD), the modified Apelblat equation was identified as the most suitable correlation model. Finally, this study provides a mechanistic explanation for the creeping phenomenon observed during the experiments.