Solubility, Correlation, Dissolution Properties, and Molecular Simulations of an Explosive Intermediate in Twelve Pure Solvents

• DOI: 10.1021/acs.jced.2c00717
• Publication Date: 2023-02-13T13:13:26Z
• Authors: Fanfan Shen; Xinqiang Pang; Yongzheng Liu; Linxiu Zhao; Fang Chen; Yongxiang Li; Duanlin Cao
• Keywords: Chlorobenzene; Mole fraction

The solubility and thermodynamic properties of N-nitropyrazole (N-NP) in different pure solvents are crucial for crystallization, purification, further theoretical research. solid–liquid equilibrium N-NP the range 293.15–323.15 K was determined 12 water, mesitylene, n-hexane, cyclohexane, ethanol, chlorobenzene, benzonitrile, propylene glycol, anisole, dimethyl sulfoxide, N,N-dimethylformamide, o-dichlorobenzene by laser dynamic method at an atmospheric pressure 0.1 MPa. In temperature K, displayed mole fraction 0.001271–0.003540, 0.033858–0.139782, 0.001966–0.009268, 0.002621–0.013898, 0.013601–0.058669, 0.097849–0.310726, 0.170722–0.387823, 0.017647–0.065427, 0.069507–0.379656, 0.225911–0.457260, 0.210072–0.415353, 0.017651–0.172345, respectively. measured data had a good correlation with modified Apelblat equation, NRTL Wilson as well λh equation. Through comparison minor average root-mean-square deviation (103RMSD) coefficient determination (R2), equation yielded more satisfactory result. Thermodynamic parameters mixing enthalpy (ΔmixH), entropy (ΔmixS), Gibbs energy (ΔmixG) were calculated analyzed based on experimental data. positive ΔmixH ΔmixS implied that dissolution process selected endothermic entropy-driven. relative contributions demonstrated main contributor to free process. addition, solute–solvent interaction elaborate deeply. surface tension factor discussed basis