Solubility determination and prediction for FOX-7 in three binary solvents at different temperatures

Abstract

ABSTRACT The solid–liquid equilibrium and thermodynamic properties of FOX-7 in three binary mixed solvents (N-methyl pyrrolidone-water, N,N-dimethylacetamide-water and 1,4-Butyrolactone-water) are studied by focused beam reflectance measurement (FBRM) dynamic detection method and the solubility is predicted by conductor-like screening model for real solvents (COSMO-RS) under atmospheric pressure from 298.15 to 343.15 K. The results show that the solubility of FOX-7 increase with the increasing temperature and the mole fraction of N-methyl pyrrolidone, N,N-dimethylacetamide and 1,4-Butyrolactone. The solubility data can be well correlated by Apelblat, van’t Hoff and Yaws equation. The data of hybrid thermodynamic parameters (including the hybrid enthalpy, entropy, and Gibbs energy) show that the dissolution process is endothermic, non-spontaneous and enthalpy driven. In addition, COSMO-RS can accurately predict the increasing trend of solubility with increasing of temperature and mole fraction of solvent. However, the COSMO-RS overestimates solubility in three binary solvents except for x NMP = 0.1575, the average mean squared quadratic error becomes larger with an increasing mole fraction of water. Solubility data and thermodynamic parameters can lay a foundation for the crystallization and spheroidization modification of FOX-7.