Solubility measurement and thermodynamic properties of Nintedanib Esylate Hemihydrate in pure solvents

The thermodynamic property of NE crystallization in 10 pure solvents was studied, and the solid-liquid equilibrium solubility of NE in these ten solvents was determined by laser dynamic method. The result showed that the solubility was proportional to the temperature. Five models including the modified Apleblat model, kh model, Polynomial model, Van't Hoff model, and Yaws model were adopted to fit the solubility of the solute in a single solvent, and the result showed that the Polynomial model had a high fitting degree for the solubility of NE in the single solvent chosen. The activity coefficients, as well as thermodynamic properties of the mixing, were obtained and studied. The effect of solvents themselves on the solubility order of Nintedanib Esylate was also studied by correlating to the solubility of Nintedanib Esylate through the KAT-LSER model. What is more, by adopting Molecular Dynamic simulation, it was proved that the Nintedanib Esylate solubility in different solvents could be largely influenced by the interaction of the solute molecules and solvent molecules. (C) 2022 Elsevier B.V. All rights reserved.