ESTIMATION OF HENRY'S LAW CONSTANT FOR A DIVERSE SET OF ORGANIC COMPOUNDS FROM MOLECULAR STRUCTURE

摘要

The SPARC (SPARC Performs Automated Reasoning in Chemistry) vapor pressure and activity coefficient models were coupled to estimate Henry's Law Constant (HLC) in water and in hexadecane for a wide range of non-polar and polar organic compounds without modification to/or additional parameterization of the vapor pressure or activity coefficient models. The vapor pressure model describes the solute-solute intermolecular interactions in the pure liquid phase while the activity coefficient model describes the solute-solvent and solvent-solvent intermolecular interactions upon placing solute, i, in solvent, j. These intermolecular interactions are factored into dispersion, induction, H-bonding and dipole-dipole components upon moving a solute molecule from the gas to the liquid phase. These models were tested and validated on the largest experimental HLC data set to date; 1,353 organic solutes, spanning a wide range of functional groups, dipolarities and hydrogen-bonding capabilities. The RMS deviation error for the SPARC-calculated versus the experimental log HLC for 1,220 compounds in water and for 562 compounds in hexadecane were 0.456 and 0.192 (log (mole/L)/(mole/L)), respectively.