Solubility Measurement, Correlation, Molecular Simulation, and Thermodynamic Properties of NH ₃ OHN ₅ in Various Pure Solvents

The solubility and thermodynamic properties of NH3OHN5 in various pure solvents are the important guidance for crystallization, purification, and further theoretical study. In this work, the solid–liquid phase equilibriums of NH3OHN5 in 10 solvents are determined at temperatures ranging from 273.15 to 318.15 K. The experimental results indicate that the solubility of NH3OHN5 is positively correlated with temperature in the selected solvents. The experimental solubility data are correlated well with calculated ones from five thermodynamic models, including the modified Apelblat equation, λh equation, van’t Hoff equation, Wilson model, and NRTL model. Besides, we discovered that the propensity of hydrogen-bonding acceptance is higher than that of hydrogen-bonding donation for the whole NH3OHN5 molecule, with the molecular electrostatic potential surface (MEPS) and Hirshfeld surface analyses. Furthermore, molecular dynamic simulations, including solvation free energy and radial distribution function (RDF) analyses, have been employed to analyze solute–solvent interactions, playing an important role in solid–liquid phase equilibrium.