Abstract
The SPARC vapor pressure and activity coefficient models were coupled to successfully estimate Henry's Law Constant (HLC) in water and in hexadecane for a wide range of organic compounds without modification to, or additional parametrization of, either SPARC model. The vapor pressure model quantifies the solute-solute intermolecular interactions in the pure liquid phase, whereas the activity coefficient model quantifies the solute-solvent and solvent-solvent (in addition to the solute-solute) interactions upon placing solute, i, in solvent, j. These intermolecular interactions are factored into dispersion, induction, dipole-dipole, and H-bonding components upon moving a solute molecule from the gas to the liquid phase. The SPARC HLC calculator so produced was tested and validated on the largest experimental HLC data set to date: 1356 organic solutes, spanning a wide range of functional groups, dipolarities and H-bonding capabilities, such as PAHs, PCBs,VOCs, amides, pesticides, and pharmaceuticals. The rms deviation errors for the calculated versus experimental log HLCs for 1222 compounds in water and 563 in hexadecane were 0.456 and 0.192 log [(mol/L)/(mol/L)] units, respectively, spanning a range of more than 13 and 20 log HLC dimensionless units for the compounds in water and hexadecane, respectively. The SPARC calculator web version is available for public use, free of charge, and can be accessed at http://sparc.chem.uga.edu.
Published Version
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