Group contribution methods to predict enthalpy of vaporization of aromatic and terpene ketones at 298.15 K

Abstract

The physical properties of pure compounds are fundamental to chemical, biochemical, and environmental industries. One of these properties is the enthalpy of vaporization (ΔvapH). Although the experimental values of this property in literature are quite limited, and measurements to derive it are expensive and time-consuming. For this reason, group contribution methods are essential tools. The present work aimed to compare two classes of group contribution methods to predict enthalpies of vaporization of terpene and aromatic ketones, calculated at a constant temperature from Kolská et al. (2005) and Oliveira (2017) methods, and as a function of reduced temperature from Benkouider et al. (2014) method. Both classes of methods configure an alternative to experimental determination. In addition, the performance Oliveira´s (2017) method is verified against a specific class of oxygenated compounds: terpene and aromatic ketones. The experimental ΔvapH at 298.15 K of (−)-Menthone and 4-Methyl-3-penten-2-one was performed by gas chromatography (GC) technique and compared with values estimated by the selected group contribution methods.