Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

ABSTRACT

The basis of purification and further theoretical studies of iohexol is the solubility in different solvents. The solubility of iohexol in twelve mono-solvents (ethanol, n-propanol, isopropanol, n-butanol, acetone, acetonitrile, ethyl acetate, 1,4-dioxane, cyclohexane, 2-butanone, dimethyl sulfoxide (DMSO) and toluene) and solvent mixtures (ethanol + ethyl acetate) was measured by using a static gravimetric method at temperatures T = (283.15 to 323.15) K under pressure of 101.2 kPa. To sum up, the solubility was highest in ethanol and lowest in cyclohexane. Ethanol (1.690!N10-3, 298.15 K) greater than n-propanol (1.041!N10-3, 298.15 K) greater than isopropanol (0.6738!N10-3, 298.15 K) greater than n-butanol (0.4159!N10-3, 298.15 K) greater than DMSO (0.3573!N10-3, 298.15 K) greater than acetone (0.3082!N10-3, 298.15 K) greater than 2-butanone (0.2547!N10-3, 298.15 K) greater than ethyl acetate (0.2151!N10-3, 298.15 K) greater than acetonitrile (0.1463!N10-3, 298.15 K) greater than 1,4-dioxane (0.08301!N10-3, 298.15 K) greater than toluene (0.05118!N10-3, 298.15 K) greater than cyclohexane (0.01997!N10-3, 298.15 K). The solubility values in mono-solvents were correlated by the modified Apelblat equation, Uh equation; and in the binary solvent mixtures, by three cosolvency models including Jouyban-Acree model, van!|t Hoff-Jouyban-Acree model and Apelblat-Jouyban-Acree model. Compared with the results of above models, the calculated solubility provided good results with the experimental data. Consequently, for the mono-solvents, the maximum values of root-mean-square deviation (RMSD) and relative average deviation (RAD) were 2.42 e10-5 and 1.66 %, respectively; and for the binary solvent mixtures, 0.66 e10-5 and 0.60 %. Furthermore, Solute!Vsolvent and solvent!Vsolvent interactions have been studied in twelve mono-solvents. The hydrogen bonds and van der Waals interaction play an important role in the dissolution process of iohexol. In particular, the solubility data of iohexol obtained has a major effect on its purification, recrystallization and formulation development in industrial.