Solubility Measurement, Correlation, and Molecular Simulation of ε-CL-20 in 12 Green Solvents at Temperatures from 283.15 to 323.15 K

The solubility of ε-CL-20 in 12 eco-friendly biobased solvents was measured using the static method in the temperature range from 283.15 to 323.15 K (0.1 MPa). Under given temperature conditions, the solubility order of ε-CL-20 is ethyl lactate > isoamyl acetate > methyl lactate > butyl lactate > diethyl carbonate >2-methyl tetrahydrofuran > propanediol butyl ether > ethylene glycol > propylene glycol > 4-methyl-2-pentanol > cyclopentyl methyl ether > anisole. The modified Apelblat equation and Van't Hoff model were utilized to correlate the solubility data, and solvent effects were investigated using the Kamlet–Taft linear solvation energy relationship model. In addition, the interaction between solute and solvent molecules was further studied by molecular simulation. The thermodynamic properties of ε-CL-20 in new green solvents reported in this study provide significant support for green industrial production, sustainable development, and further theoretical research of ε-CL-20.