Prediction of Solubility of Solid Organic Compounds in Solvents by UNIFAC

• Predictions of solubility of nine different solid organic fine chemical compounds in water and organic solvents of relevance to industrial processing are examined. UNIFAC interaction parameters are taken from standard reference literature, extracted from liquid-vapor equilibria. For most systems, predicted solubilities deviate more than 15% from experimental values. Deviations are due to uncertainties in the estimation of the activity of the pure solid as well as to deficiencies in the estimation of activity coefficients in the solution. By comparison with results from ab initio quantum chemical calculations of the elecrostatic potential on the molecular surface of the solutes, it can be shown that a key assumption of the UNIFAC approach is not necessarily fulfilled. The properties of a functional group may depend significantly on the properties of the rest of the molecule.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Kemiteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Chemical Engineering (hsv//eng)

Nyckelord

Organic compounds

Solvents

Uncertain systems

ab initio calculation

article

calculation

electricity

industry

liquid

molecule

parameter

prediction

processing

quantum chemistry

solid

solubility

solute

standard

vapor

Chemical engineering

Kemiteknik

Publikations- och innehållstyp

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