1. Solubility, solvent effect, correlation and thermodynamic properties of 3-methyl-1,2-cyclopentanedione in twelve pure organic solvents from 278.15 K to 313.15 K.
- Author
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Sun, Yina, Li, Guangwen, Lu, Kangfei, Yang, Xingchuan, Xu, Li, Liu, Guoji, and Yu, Yi
- Subjects
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THERMODYNAMICS , *POTENTIAL energy surfaces , *CHEMICAL bonds , *ELECTRIC potential , *DENSITY functional theory - Abstract
• Solubility of 3-methyl-1,2-cyclopentanedione in twelve pure solvents was measured. • Six thermodynamic models were employed for the purpose of establishing a correlation with solubility. • The interactions of solute–solvent were analyzed by using the Materialsstudio molecular simulation software. • Physicochemical properties of solvents were used to explain the solubility law. • The thermodynamic properties were calculated based on the modified Van't Hoff equation. Solubility data and regularity of 3-methyl-1,2-cyclopentanedione (MCP) in twelve pure organic solvents were investigated by static method under certain conditions. The results of experiments demonstrate that the solubility of MCP is proportional to the temperature. One of the most solubilizing solvents is dichloromethane. A preliminary assessment of the potential for chemical bond formation between the solute and the solvent was conducted by examining electrostatic potential energy surfaces of the solute. The dissolution behavior was explained by physicochemical properties (polarity, hydrogen bond donor–acceptor propensities and cohesive energy density (CED)) of solvent. The results demonstrate that polarity has a more pronounced impact on the dissolution process, but that other properties also effect the dissolution process to some extent. The Density Functional Theory (DFT) was applied to demonstrate interactions between solute and solvent during the dissolution process. Six thermodynamic models (van't Hoff, Apelblat, Yaws, λh , Wilson, Jouyban) were utilized to fit solubility data. Wilson model exhibits the highest correlation. The thermodynamic properties indicate that the dissolution of the MCP can be described as an entropy-driven process, which is endothermic and spontaneous. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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