Thermodynamic and structure-property study of liquid-vapor equilibrium for aroma compounds (CROSBI ID 164281)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Tromelin, Anne ; Andriot, Isabelle ; Kopjar, Mirela ; Guichard, Elisabeth
engleski
Thermodynamic and structure-property study of liquid-vapor equilibrium for aroma compounds
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.
aroma compounds; retention-release equilibrium; thermodynamic values; hydrophobic effect; structure-property relationships; molecular descriptors
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Podaci o izdanju
58 (7)
2010.
4372-4387
objavljeno
0021-8561
10.1021/jf904146c