EVALUATION OF SOME GC METHODS TO PREDICT THE CRITICAL PROPERTIES OF AROMA COMPOUNDS

摘要

In this work, it presents a evaluation of the latest and well-know Group-Contribution Methods in order to predict the normal boiling temperature of some aroma compounds. The elected Methods were: Joback-Reid, Joback-Marrero-Pardillo, Constantinou-Gani, Marrero-Gani and Marrero-Pardillo, with their last modifications. Eight compounds were selected for this work: α-pinene, d-limonene, 1,8-cineole, anethole, menthone, thymol, isoamyl acetate and eugenol, in agreement to available information of some recognized databases. From this evaluation, it selected the methods with the best accuracy to predict the critical properties (T_c, P_c) of elected compounds. The acentric factor and critical compressibility factor were also calculated using these critical values and their experimental data of vapor pressure. With these data, it publicities an actualized and consistent compilation of critical properties for these compounds. Finally, it recommends using the Marrero-Gani GC Method to predict the critical properties of any sesquiterpene or terpene presents in a essential oil. Because, it demonstrated its better accuracy and large diversity of chemical groups required for the representation of chemical structure of elected compounds.