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Article Dans Une Revue Journal of Agricultural and Food Chemistry Année : 2010

Thermodynamic and structure property study of liquid-vapor equilibrium for aroma compounds

Résumé

Thermodynamic parameters (T, ΔH°, ΔS°, K) were collected from the literature and/or calculated for five esters, four ketones, two aldehydes, and three alcohols, pure compounds and compounds in aqueous solution. Examination of correlations between these parameters and the range values of ΔH° and ΔS° puts forward the key roles of enthalpy for vaporization of pure compounds and of entropy in liquid-vapor equilibrium of compounds in aqueous solution. A structure-property relationship (SPR) study was performed using molecular descriptors on aroma compounds to better understand their vaporization behavior. In addition to the role of polarity for vapor-liquid equilibrium of compounds in aqueous solution, the structure-property study points out the role of chain length and branching, illustrated by the correlation between the connectivity index CHI-V-1 and the difference between T and log K for vaporization of pure compounds and compounds in aqueous solution. Moreover, examination of the esters’ enthalpy values allowed a probable conformation adopted by ethyl octanoate in aqueous solution to be proposed.
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Dates et versions

hal-01278219 , version 1 (23-02-2016)

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Anne Tromelin, Isabelle Andriot, Mirela Kopjar, Elisabeth Guichard. Thermodynamic and structure property study of liquid-vapor equilibrium for aroma compounds. Journal of Agricultural and Food Chemistry, 2010, 58 (7), pp.4372-4387. ⟨10.1021/jf904146c⟩. ⟨hal-01278219⟩
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