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<p>The solubility of p-chloronitrobenzene (p-CNB) in thirteen organic solvents was determined in accordance with the static equilibrium method over the temperature range from 278.15&#xa0;K to 313.15&#xa0;K at 1&#xa0;atm. Experimental results demonstrated a positive correlation between temperature and the solubility data in all tested solvent systems. The experimental data were fitted and analyzed using 6 widely employed equations (van't Hoff, Apelblat, Yaws, <i>λh</i> and Wilson and NRTL), and the results indicated that Yaws equation is more suitable for correlating the solubility data. Subsequently, the van't Hoff equation was applied to calculate the apparent thermodynamic properties of the dissolution process, revealing that the dissolution of p-CNB is an enthalpy-driven, non-spontaneous and endothermic process. Materials Studio was utilized to optimize structures of both solute and solvent molecules, followed by mapping the electrostatic potential on the solute molecular surface to investigate the solvation behavior of p-CNB in the tested solvents. Additionally, the solute–solvent interaction energies were calculated, confirming that intermolecular interaction energy is a crucial factor influencing solubility. Finally, radial distribution functions (RDFs) of four representative straight-chain alcohol solvents were calculated, verifying a positive correlation between solute–solvent hydrogen-bond strength and solubility. This study provides valuable data support for the crystallization separation and purification of p-CNB.</p>

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Solubility Determination of p-Chloronitrobenzene in Thirteen Solvents, Equation Correlation, Thermodynamic Analysis, Molecular Simulations

  • 期刊论文

  • 发表日期：

    2026年5月31日

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  • Xingchuan Yang,
  • Lei Fan,
  • Kangfei Lu,
  • Hui Xiao,
  • Zhuwen Liu,
  • Guangwen Li,
  • Yi Yu,
  • Li Xu,
  • Longfei Yang

摘要

The solubility of p-chloronitrobenzene (p-CNB) in thirteen organic solvents was determined in accordance with the static equilibrium method over the temperature range from 278.15 K to 313.15 K at 1 atm. Experimental results demonstrated a positive correlation between temperature and the solubility data in all tested solvent systems. The experimental data were fitted and analyzed using 6 widely employed equations (van't Hoff, Apelblat, Yaws, λh and Wilson and NRTL), and the results indicated that Yaws equation is more suitable for correlating the solubility data. Subsequently, the van't Hoff equation was applied to calculate the apparent thermodynamic properties of the dissolution process, revealing that the dissolution of p-CNB is an enthalpy-driven, non-spontaneous and endothermic process. Materials Studio was utilized to optimize structures of both solute and solvent molecules, followed by mapping the electrostatic potential on the solute molecular surface to investigate the solvation behavior of p-CNB in the tested solvents. Additionally, the solute–solvent interaction energies were calculated, confirming that intermolecular interaction energy is a crucial factor influencing solubility. Finally, radial distribution functions (RDFs) of four representative straight-chain alcohol solvents were calculated, verifying a positive correlation between solute–solvent hydrogen-bond strength and solubility. This study provides valuable data support for the crystallization separation and purification of p-CNB.