Empirical method for estimation of Henry's law constant of non-electrolyte organic compounds in water
Résumé
Henry's law constant is a significant parameter in description of the phase behaviour of the dilute aqueous solutions. In this communication, a reliable empirical method is proposed for representing/predicting the Henry's law constant (HLC) of 1816 non-electrolyte organic compounds from different chemical families in water within the (293.15 to 298.15) K temperature range. The normal boiling point temperature, critical pressure, number of phenol/enol/carboxyl OH, hydrogen atoms attached to carbon atom, aliphatic groups attached to OH bond, hydrogen atoms attached to carbon atom with hybridisation sp(3) in each compound, and existences of C-N and C-O bonds in each molecule are applied as the parameters of this correlation. The overall absolute average deviation observed on the calculated and predicted Henry's constant values with respect to experimental ones is about 10% (based on logarithm of HLC values). The simple correlation presented here can be easily applied for rapid estimation of the Henry's law constants of many of commonly-used organic compounds in water at specified conditions.
Mots clés
Henry's constant
simple empirical method
general correlation
normal boiling point
number of carbon atoms
large data set
structure-property relationship
automatic equilibrium headspace
dilution activity-coefficients
gas-chromatographic method
vapor-liquid-equilibria
partition-coefficients
molecular-structure
methyldiethanolamine 1
stripping technique
dimethyl sulfide