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

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• 作者：Farhad Gharagheizi^a ; Ali Eslamimanesh^b ; Amir H. Mohammadi^b ; ^c ; ^{amir-hossein.mohammadi@mines-paristech.fr} ; Dominique Richon^b
• 关键词：Henry&rsquo ; s constant ; Simple empirical method ; General correlation ; Normal boiling point ; Number of carbon atoms ; Large data set
• 刊名：Journal of Chemical Thermodynamics
• 出版年：2012
• 出版时间：April 2012
• 年：2012
• 卷：47
• 期：Complete
• 页码：295-299
• 全文大小：500 K

文摘

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.