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Group contribution methods to predict enthalpy of vaporization of aromatic and terpene ketones at 298.15 K
Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-03-11 , DOI: 10.1016/j.fluid.2021.113009
Luciana A.A.P. Fonseca , Marco A. Cremasco

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.



中文翻译:

预测298.15 K下芳族和萜烯酮汽化焓的基团贡献法

纯化合物的物理性质是化学,生物化学和环境工业的基础。这些特性之一是汽化焓Δv一个pH。尽管在文献中此特性的实验值非常有限,并且进行测量却很昂贵且耗时。因此,小组贡献方法是必不可少的工具。本工作旨在比较两类基团贡献方法,以预测在恒定温度下由Kolská等人计算出的萜烯和芳族酮的汽化焓。(2005)和Oliveira(2017)的方法,以及Benkouider等人的降温函数。(2014)方法。两种方法都构成了实验确定的替代方法。此外,性能Oliveira(2017)的方法已针对特定类别的含氧化合物:萜烯和芳族酮进行了验证。实验性Δv一个pH 通过气相色谱(GC)技术在298.15 K下测定(-)-甲酮和4-甲基-3-戊烯-2-酮,并与通过选定的基团贡献方法估算的值进行比较。

更新日期:2021-03-18
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