Crystallization thermodynamics of 2,4(5)-dinitroimidazole in binary solvents

doi:10.1016/j.cjche.2022.08.016

Abstract

Abstract: 2,4(5)-Dinitroimidazole (2,4(5)-DNI) is an important organic intermediate, and itself can also be used for energetic material. In this work, the solubility of 2,4(5)-DNI in (methanol + water, acetonitrile + water, acetone + water) binary solvents were measured by using a dynamic test method from 278.15 K to 323.15 K under 101.1 kPa. The Jouyban–Acree model, van’t Hoff–Jouyban–Acree model, Apelblat–Jouyban–Acree model, Ma model, and Sun model were used to correlate the experimental data. The values of relative average deviation (RAD) and root-mean-square deviation (RMSD) were very small, indicating that the error between the experimental value and the correlated value was very small. The thermodynamic parameters such as dissolution enthalpy, dissolution entropy and Gibbs energy were calculated based on solubility data. High-purity of 2,4(5)-DNI was efficiently obtained by using cooling and dilution crystallization method.

Key words: 2,4(5)-Dinitroimidazole, Solid-liquid equilibrium, Solubility model, Three thermodynamic parameters, Cooling and dilution crystallization

摘要： 2,4(5)-Dinitroimidazole (2,4(5)-DNI) is an important organic intermediate, and itself can also be used for energetic material. In this work, the solubility of 2,4(5)-DNI in (methanol + water, acetonitrile + water, acetone + water) binary solvents were measured by using a dynamic test method from 278.15 K to 323.15 K under 101.1 kPa. The Jouyban–Acree model, van’t Hoff–Jouyban–Acree model, Apelblat–Jouyban–Acree model, Ma model, and Sun model were used to correlate the experimental data. The values of relative average deviation (RAD) and root-mean-square deviation (RMSD) were very small, indicating that the error between the experimental value and the correlated value was very small. The thermodynamic parameters such as dissolution enthalpy, dissolution entropy and Gibbs energy were calculated based on solubility data. High-purity of 2,4(5)-DNI was efficiently obtained by using cooling and dilution crystallization method.

关键词: 2,4(5)-Dinitroimidazole, Solid-liquid equilibrium, Solubility model, Three thermodynamic parameters, Cooling and dilution crystallization

Pengbao Lian, Lizhen Chen, Dan He, Guangyuan Zhang, Zishuai Xu, Jianlong Wang. Crystallization thermodynamics of 2,4(5)-dinitroimidazole in binary solvents[J]. Chinese Journal of Chemical Engineering, 2023, 57(5): 173-182.

Pengbao Lian, Lizhen Chen, Dan He, Guangyuan Zhang, Zishuai Xu, Jianlong Wang. Crystallization thermodynamics of 2,4(5)-dinitroimidazole in binary solvents[J]. 中国化学工程学报, 2023, 57(5): 173-182.

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