Thermodynamic Properties of Selected Bicyclic Terpenes and Related Substances by Gas Chromatography and Group Contributions

IF 0.9 Q4 THERMODYNAMICS International Journal of Thermodynamics Pub Date : 2023-09-16 DOI:10.5541/ijot.1243089

Luciana FONSECA, Carlos Eduardo Lima OLİVEİRA, Marco Aurélio CREMASCO

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Abstract

Terpene compounds in the lower layer of the atmosphere can contribute to environmental problems through the formation of particulate material known as secondary organic aerosol (SOA). A clear understanding of the formation and composition of these particles hinges on reliable thermodynamic data. Quick estimation of these physical properties is highly desired. While experimental methods require significant resources and time, the prediction of pure-component properties through group contributions is easily applicable and straightforward. The present study compares the experimental enthalpies of vaporization at 298.15 K for bicyclic terpenes and related substances derived from the gas chromatography technique with estimated values provided by three group contribution methods. A new group contribution model specifically designed for terpene compounds is introduced. Furthermore, this study reveals previously unreported values in the literature for the enthalpy of vaporization at 298.15 K and the normal boiling temperature of Thymol methyl ether, Fenchyl alcohol, and Bicyclo [4.1.0] heptane-7-carboxylic acid.

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选定双环萜烯及其相关物质的气相色谱热力学性质和基团贡献

低层大气中的萜烯化合物可以通过形成被称为二次有机气溶胶(SOA)的颗粒物质而导致环境问题。对这些粒子的形成和组成的清楚了解取决于可靠的热力学数据。对这些物理性质的快速估计是非常需要的。虽然实验方法需要大量的资源和时间，但通过群体贡献预测纯组分性质是容易适用和直接的。本研究比较了由气相色谱技术得到的双环萜烯及其相关物质在298.15 K下的实验汽化焓与三种基团贡献法提供的估价值。介绍了一种新的专为萜烯类化合物设计的基团贡献模型。此外，本研究还揭示了以前文献中未报道的298.15 K和正常沸点下百里香酚甲醚、茴香醇和双环[4.1.0]庚烷-7-羧酸的蒸发焓值。

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来源期刊

International Journal of Thermodynamics THERMODYNAMICS-

CiteScore

1.50

自引率

12.50%

发文量

期刊介绍： The purpose and scope of the International Journal of Thermodynamics is · to provide a forum for the publication of original theoretical and applied work in the field of thermodynamics as it relates to systems, states, processes, and both non-equilibrium and equilibrium phenomena at all temporal and spatial scales. · to provide a multidisciplinary and international platform for the dissemination to academia and industry of both scientific and engineering contributions, which touch upon a broad class of disciplines that are foundationally linked to thermodynamics and the methods and analyses derived there from. · to assess how both the first and particularly the second laws of thermodynamics touch upon these disciplines. · to highlight innovative & pioneer research in the field of thermodynamics in the following subjects (but not limited to the following, novel research in new areas are strongly suggested): o Entropy in thermodynamics and information theory. o Thermodynamics in process intensification. o Biothermodynamics (topics such as self-organization far from equilibrium etc.) o Thermodynamics of nonadditive systems. o Nonequilibrium thermal complex systems. o Sustainable design and thermodynamics. o Engineering thermodynamics. o Energy.