Solubility Behavior of Ferroelectric Molecular 1,1-Cyclohexanediacetic Acid in Monosolvents: Thermodynamic Analysis and Molecular Simulation

1,1-Cyclohexanediacetic acid is a small-molecule compound exhibiting ferroelectric properties. To expand the physicochemical property database, the solubility of 1,1-cyclohexanediacetic acid in 14 pure solvents (namely methanol, n -butanol, n -propanol, ethanol, isopropanol, isobutanol, isopentanol, n -pentanol, butyl acetate, ethyl acetate, acetonitrile, methyl acetate, propyl acetate, acetone) was determined using a static gravimetric method within the temperature interval of 293.15–333.15 K. 1,1-Cyclohexanediacetic acid’s solubility exhibited an upward tendency across all tested solvents as temperature rose, the mole fraction solubility ranges from 0.00083 (in acetonitrile at 293.15 K) to 0.09143 (in ethanol at 333.15 K). Thermodynamic analysis indicates that the dissolution process in all solvents is endothermic (enthalpy change >0) and entropy-driven (entropy change >0). The Gibbs free energy values range from 7.51 to 15.90 kJ·mol –1 . The internal interactions of 1,1-cyclohexanediacetic acid were clarified via molecular simulation methods, such as molecular electrostatic potential surfaces (MEPs) and intermolecular integrating interaction energy computations. Through validation experiments, it has been confirmed that solvation characteristics are mainly governed by two critical factors: hydrogen bonding and solvent polarity ( E T (30)), with other parameters such as cohesive energy density also serving an auxiliary function in the process. Furthermore, the modified Apeblat and Yaws models were employed for correlating solubility data, with the Yaws model yielding the optimal fitting outcomes with a mean relative deviation (ARD) of 0.735% and a root-mean-square deviation (rmsd) of 0.275 × 10 –3 .