Solubility determination, thermodynamic modeling, and Hansen solubility parameter analysis of 2,4,6,8,10,12-hexacyclopropyl-2,4,6,8,10,12-hexaazaisowurtzitane in dichloromethane–acetonitrile binary solvent systems

Le résumé fourni par la source

2,4,6,8,10,12-Hexacyclopropyl-2,4,6,8,10,12-hexaazaisowurtzitane (HCPIW) is a promising nitration precursor for CL-20 synthesis, featuring a streamlined route and high yield. Accurate solubility data of HCPIW are essential for optimising crystallisation and scaling up CL-20 production. In this study, the solubility of HCPIW in dichloromethane–acetonitrile binary solvent mixtures was determined gravimetrically over 278.15–308.15 K. Experimental data were correlated using four thermodynamic models: the Apelblat equation, Yaws model, CNIBS/R-K model, and Jouyban-Acree model. All models exhibited excellent agreement with experiments (R2 > 0.99, RMSD < 1.5 × 10−3), confirming their reliability for predicting solubility behaviour. Hansen solubility parameters were further employed to quantitatively interpret intermolecular interactions governing dissolution. FT-IR analysis verified the chemical stability of HCPIW before and after equilibrium, excluding decomposition or polymorphic transition. This work enriches the solubility database of cage-type energetic intermediates and provides a theoretical foundation for rational solvent selection and crystallisation process design in CL-20 manufacturing.

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