Application of the conductor-like screening model for real solvents for prediction of the aqueous solubility of chlorobenzenes depending on temperature and salinity.

The conductor-like screening model for real solvents (COSMO-RS) is applied to the prediction of the aqueous solubility of chlorobenzenes (CBZs) in a liquid-liquid and liquid-solid equilibrium. The solubilities of CBZs at temperatures ranging from 5 to 60 degrees C are reported, and the enthalpies of solution are derived from van't Hoff plots. The salting effect of 12 chlorobenzenes is determined for sodium, potassium, and calcium solutions at concentrations ranging from 0.01 to 3.5 mol/L. A new experimental aqueous solubility value is given for the isotopic labeled 1,2,4-trichlorobenzene determined at 25 degrees C by the generator column procedure. The COSMO-RS method presented in this study can be useful to estimate the magnitude of the salt effect and temperature influence on the behavior of any chlorobezene under environmental conditions.