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• W3160979158 endingPage "116468" @default.
• W3160979158 startingPage "116468" @default.
• W3160979158 abstract "• Solubility of GuHCl in eleven neat solvents was accurately determined. • Molecular simulation was implemented to investigate the solute–solvent interactions. • Solubility data was well correlated with the Apelblat, Wilson, NRTL and Margules model. • Thermodynamic properties calculated by Wilson model indicated an entropy-driven and spontaneous process. Solubility values of guanidine hydrochloride (GuHCl) in 11 different neat solvents namely “2-methoxyethanol, ethanol, N,N-dimethylformamide (DMF), n -propanol, 2-propoxyethanol, methanol, 2-ethoxyethanol, isopropanol, N-methyl pyrrolidone (NMP), 2-butoxyethanol and N,N-dimethylacetamide (DMAC)” were determined experimentally using a laser monitoring method under “ p = 0.1 MPa”. The investigated temperature was set from 278.15 K to 323.15 K. The experimental results indicated that solubility of GuHCl increased with the increasing temperature. At 298.15 K, solubility of GuHCl was ranked as: DMF (0.4017) > DMAC (0.3400) > 2-methoxyethanol (0.3330) > 2-ethoxyethanol (0.2963) > 2-propoxyethanol (0.2158) > methanol (0.2017) > NMP (0.1704) > 2-butoxyethanol (0.1531) > ethanol (0.1174) > isopropanol (0.08857) > n -propanol (0.06604). Moreover, the effect of interactions between GuHCl and solvent molecules on solubility sequence was analyzed by solvation free energy or radial distribution function. The results acquired from molecular simulation analysis indicated that the whole dissolution behavior of GuHCl in investigated solvents was a complicated process. Furthermore, the recorded solubility of GuHCl was correlated and computed with the Two-Suffix Margules, nonrandom two-liquids (NRTL), Wilson and Apelblat model, which the Apelblat equation performed the best correlate results than another three models. Finally, thermodynamic mixing and dissolution properties were calculated on the basis of Wilson model, and the mixing and dissolution process were both found to be entropy-driven and spontaneous." @default.
• W3160979158 created "2021-05-24" @default.
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• W3160979158 date "2021-10-01" @default.
• W3160979158 modified "2023-10-16" @default.
• W3160979158 title "Solubility measurement, molecular simulation and thermodynamic analysis of guanidine hydrochloride in eleven neat solvents" @default.
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• W3160979158 doi "https://doi.org/10.1016/j.molliq.2021.116468" @default.
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