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<p>The solubility of dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate (TKX-50) in three binary mixed solvents (ethanol + H<sub>2</sub>O, DMSO + H<sub>2</sub>O, and DMF + H<sub>2</sub>O) was determined using a laser dynamic monitoring technique at various temperatures ranging from 293.15 to 333.15&#xa0;K and at atmospheric pressure (P = 0.1&#xa0;MPa). The results show that the solubility of TKX-50 in mixed solvents increases with temperature, decreases with increasing water content in DMSO + H<sub>2</sub>O and DMF + H<sub>2</sub>O, and increases with increasing water content in ethanol + H<sub>2</sub>O. The experimental solubility data were used for correlation analysis using the Modified Apelblat equation, van’t Hoff equation, CNIBS/R-K equation, and Jouyban–Acree–Apelblat equation. All of these models yielded satisfactory results in binary solvents. Subsequently, the effects of hydrogen bonding, solvent polarity, and intermolecular interaction forces on the dissolution behavior of TKX-50 were analysed using Hansen solubility parameter (HSPs), Hirshfeld surface analysis (HS), and molecular electrostatic potentials (MEPs). In addition, the thermodynamic properties enthalpy, entropy, and Gibbs energy were calculated and discussed based on experimental data.</p>

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Solid–Liquid Equilibrium of TKX-50 in Three Binary Solvents: Experiments, Correlation, Thermodynamic Analysis, Hansen Solubility Parameter and Molecular Simulation

  • 期刊论文

  • 发表日期：

    2025年6月20日

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  • Bo Wang,
  • Jun Wang,
  • Xiao Ma,
  • Guan-chao Lan,
  • Jian-long Wang,
  • Li-zhen Chen

摘要

The solubility of dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate (TKX-50) in three binary mixed solvents (ethanol + H2O, DMSO + H2O, and DMF + H2O) was determined using a laser dynamic monitoring technique at various temperatures ranging from 293.15 to 333.15 K and at atmospheric pressure (P = 0.1 MPa). The results show that the solubility of TKX-50 in mixed solvents increases with temperature, decreases with increasing water content in DMSO + H2O and DMF + H2O, and increases with increasing water content in ethanol + H2O. The experimental solubility data were used for correlation analysis using the Modified Apelblat equation, van’t Hoff equation, CNIBS/R-K equation, and Jouyban–Acree–Apelblat equation. All of these models yielded satisfactory results in binary solvents. Subsequently, the effects of hydrogen bonding, solvent polarity, and intermolecular interaction forces on the dissolution behavior of TKX-50 were analysed using Hansen solubility parameter (HSPs), Hirshfeld surface analysis (HS), and molecular electrostatic potentials (MEPs). In addition, the thermodynamic properties enthalpy, entropy, and Gibbs energy were calculated and discussed based on experimental data.