Empirical method for estimation of Henry’s law constant of non-electrolyte organic compounds in water

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 sp3 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.

► A reliable method is proposed for representing/predicting the Henry’s law constant. ► The data of HLC of 1816 organic compounds in water are used for developing/validating the model. ► The parameters of the method include eight molecular characteristics of the organic compounds. ► The results show the AAD of about 10% (log H units) for all of the calculated/estimated HLC values.