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• Musk xylene in ten organic solvents at temperatures ranging from 278.15 K to 313.15 K was measured. • Analysis of musk xylene by XRD. • Wilson model, NRTL model, Vant't Hoff equation, modified Apelblat equation, and λh equation are used to correlate the solubility of musk xylene in different solvents. • The mixed Gibbs energy, enthalpy and entropy were calculated according to Wilson model. In this study, isothermal saturation method was used to measure and correlate the solubility of musk xylene in ten organic solvents at temperatures ranging from 278.15 K to 313.15 K , including methanol, ethanol, isopropanol, n-butanol, cyclohexane, n-hexane, n-heptane, N,N-dimethylacetamide, ethyl acetate, tetrahydrofuran. The experimental results show that the solubility of musk xylene in the selected solvent increases with increasing temperature. The experimental data were correlated by five thermodynamic models, and the results showed that each model can give a satisfactory correlation. In addition, the three kinds of mixed thermodynamic properties of Gibbs energy, enthalpy and entropy of musk xylene in selected solvents were determined by solubility data and Wilson model. It can be seen that the dissolution of musk xylene in a given solvent is spontaneous and entropy driven. Exploring the solubility of musk xylene in different organic solvents and the thermodynamics of dissolution can not only provide basic data for industrial crystallization separation, but also have great significance for its own crystallization and theoretical research. [ABSTRACT FROM AUTHOR]

[Display omitted] • The solubility of LiFSI in 11 organic solvents was determined. • Different thermodynamics models were used to correlate the solubility data. • Thermodynamic properties of LiFSI solution were calculated. • Molecular simulation was used to analyze the dissolution behavior of LiFSI. The solubility of LiFSI in ethanol, n-propanol, isopropanol, n-butanol, methyl acetate, ethyl acetate, propyl acetate, butyl acetate, dimethyl carbonate, ethyl methyl carbonate, diethyl carbonate at 273.15 K to 313.15 K were determined. Elevated temperatures can actuate the continued mixing of LIFSI in the 11 fluids outlined above. In comparison, the addition of an alkyl group to the carbon chain of a structurally similar solvent molecule will result in a smaller solubility of LiFSI. Overall the molar solubility of LiFSI in esters are significantly higher than the other four alcohols. Besides, the corresponding theoretical results were mounted by fitting the classical equation. The deviation of the fitted values from the measured values showed that the Apelblat equation and Yaws model was more effectively in fitting the solubility of LiFSI. Then, The Δ sol H o, Δ sol G o, Δ sol S o of electrolyte solution were discussed by Van't Hoff equation. Their fruits implied that the dissolution of LiFSI is found to be accompanied by heat absorption and entropy gain processes. Finally, the solvent molecular polarity index and solvation free energy were calculated by molecular visualization analysis and molecular dynamics simulation, and the correlation analysis with solubility order was carried out to illustrate the role of molecular features on the LiFSI solubility was explained. Electrostatic interactions and molecular polarity are the leading players in determining its solubility limit. These results will provide valuable reference for the purification of LiFSI and the development of new electrolyte solutions. [ABSTRACT FROM AUTHOR]

• Solubility data of 1,4-cyclohexanedione in ten pure solvents were measured. • Experimental data were correlated by five thermodynamic models. • Dissolution mechanism of 1,4-cyclohexanedione in ten pure solvents was investigated. • Thermodynamic properties were discussed by Wilson model. As an important raw material in industrial production, the solubility studies of 1,4-cyclohexanedione (14CHD) in organic solvents may be of assistance in improving crystallization efficiency and yield in industry. Therefore, this work deeply explored the dissolution behavior of 14CHD by using the isothermal saturation method, model fitting and density functional theory (DFT) calculation. Firstly, we selected ten pure organic solvents that are environmentally friendly to measure the solubility of 14CHD at the temperature range of 278.15 ∼ 313.15 K under standard atmospheric pressure. According to the measurement results, the solubility of 14CHD increases with temperature, and there are some differences among the solubility of 14CHD in various solvents. For instance, it has a highest solubility in acetonitrile (x 1 = 0.5331) at 313.15 K while has the lowest solubility (x 1 = 6.757 × 10-4) in cyclohexane at 283.15 K. Whereafter, the measured solubility data was correlated by Van't Hoff equation, modified Apelblat equation, λh model, Yaws model and Wilson model. Among them, Yaws model represents the most accurate fitting outcomes. At the same time, the study results of mixing thermodynamic properties on the basis of Wilson model suggest that the dissolution processes of 14CHD in ten organic solvents are entropy-driven and spontaneous. Afterwards, in order to explain the large difference in solubility of 14CHD in ten organic solvents, we found that the dissolution of 14CHD depends mostly on the polarity (π) and cohesive energy density (CED), viewed from the physicochemical factors of solvents. Furthermore, we further studied intermolecular interactions between 14CHD and ten solvents through molecular electrostatic potential surface (MEPS) analysis and DFT methods. Results display that alcoholic and non-alcoholic solvents molecules have different sites of action with 14CHD and the absolute values orders of interaction energies of alcoholic and non-alcoholic solvents are all consistent with corresponding solubility laws. The solvent–solute interaction plays an important role in the solubilities of 14CHD. [ABSTRACT FROM AUTHOR]