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

Autori
Tromelin, Anne ; Andriot, Isabelle ; Kopjar, Mirela ; Guichard, Elisabeth

Izvornik
Journal of agricultural and food chemistry (0021-8561) 58 (2010), 7; 4372-4387

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
aroma compounds; retention-release equilibrium; thermodynamic values; hydrophobic effect; structure-property relationships; molecular descriptors

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Prehrambena tehnologija

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