The
class of aromatic hydrocarbons is one of the most important
in the petrochemical industry. As they are in a multicomponent mixture
with aliphatics, separation represents a huge challenge given the
proximity of their boiling points, and liquid–liquid extraction
represents a good alternative to conventional separation processes.
In this paper, liquid–liquid equilibrium data of a heptane–toluene–dimethylformamide
(DMF)–diethylene glycol (DEG) system in the presence and absence
of potassium thiocyanate salt were obtained and used to study solvation
of ions in the DMF–DEG polar mixture solvent, using COnductor-like
Screening MOdel (COSMO) modeling. It was verified that the solvation
complexes failed to describe the system equilibrium despite the otherwise
expected. COSMO-RS (realistic solvents) calculations of the unsolvated
ions presented better approximation with experimental data compared
to COSMO-SAC (segment activity coefficient) ones. The best simulation
obtained with nonsolvated ions occurred probably due to π electron
interactions with ion charge and hydrogen bond with the solvent.