Improved estimation of solubility and partitioning through correction of UNIFAC-derived activity coefficients

Journal Article · Fri Jul 01 00:00:00 EDT 1988 · Environ. Sci. Technol.; (United States)

DOI:https://doi.org/10.1021/es00172a016· OSTI ID:6886448

Banerjee, S; Howard, P H

Octanol-water partition coefficients (K/sub ow/) of 75 compounds ranging over 9 orders of magnitude are correlated by log K/sub ow/ = -0.40 + 0.73 log (..gamma../sub W/)/sub U/ -0.39 log (..gamma../sub 0/)/sub U/ (r = 0.98), where (..gamma..//sub W/)/sub U/ and (..gamma../sub 0/)/sub U/ are UNIFAC-derived activity coefficients in water and octanol, respectively. The constants 0.73 and -0.39 are obtained empirically and are intended to compensate for group nonadditivity. Correction factors of similar magnitude are obtained in independent correlations of water solubility with (..gamma../sub W/)/sub U/ and of octanol solubility with (..gamma../sub 0/)/sub U/, thereby confirming the validity of the approach.

• Research Organization: Brookhaven National Lab., Upton, NY (USA)
• DOE Contract Number: AC02-76CH00016
• OSTI ID: 6886448
• Journal Information: Environ. Sci. Technol.; (United States), Journal Name: Environ. Sci. Technol.; (United States) Vol. 22:7; ISSN ESTHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALCOHOLS
HYDROXY COMPOUNDS
KINETICS
OCTANOLS
ORGANIC COMPOUNDS
PARTITION
REACTION KINETICS
SOLUBILITY
SOLUTES
THERMODYNAMIC ACTIVITY