In this study

the solid structure

dissolution behavior

thermodynamic properties and nucleation kinetics of malonamide were explored. Firstly

the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen bond. Next

the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 K. Four thermodynamic models were applied to analyze solubility results. In addition

the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of malonamide. Moreover

the physicochemical properties of solvents were explored to express the solvent effects. The results illustrate “like dissolves like”

“mass transfer” and “solvent–solute interaction” rules play the synergistic effects on the dissolution process. The molecular dynamic simulation

including radial distribution function analysis and solvent free energy

was used to further explain the dissolution behavior. At last

the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.