Study on solid-liquid equilibrium behavior of oxadiazine dissolved in 12 pure solvents: Solubility determination, model correlation and molecular simulation

•A systematic and comprehensive study on dissolution behavior of oxadiazine in 12 pure solvents was firstly investigated.•Experimental solubility data were correlated by modified Apelblat model, van’t Hoff model and Wilson model.•Hansen solubility parameter was applied to reveal the miscibility of oxadiazine in 12 pure solvents.•KAT-LSER model and molecular simulation were performed to explore dissolution mechanism of oxadiazine.