Determination and Modeling of d -Histidine Solubility in Several Pure Solvents from 293.15 to 333.15 K

Determination of the solubility of d -histidine in neat 1,4-dioxane, n -methyl-2-pyrrolidone (NMP), dimethyl sulfoxide (DMSO), N, N -dimethylformamide (DMF), ethylene glycol (EG), water, isobutanol, n -propanol, n -butanol, cyclohexane, isopropanol, ethanol, and methanol was performed via the shake-flask method at temperatures from 293.15 to 333.15 K under ambient pressure ( p = 101.2 kPa). The mole fraction values of d -histidine solubility in the 13 solvents increased with increasing temperature. The highest solubility value of d -histidine was observed in the solvent of DMF, and the lowest, in the solvent of methanol. The acquired solubility data in the selected solvents obeyed the following order: DMF > NMP > DMSO > 1,4-dioxane > water > EG > n -butanol > isobutanol > n -propanol > cyclohexane > isopropanol > ethanol > methanol. The Apelblat equation was used to correlate the determined solubility data. The obtained largest root-mean-square deviation was 1.64 × 10 –3, and the largest percentage of average relative deviation was 1.64. Additionally, the analysis of linear solvation energy relationship and molecular simulation was used to investigate the solvent–solvent and solvent–solute interactions.