Thermodynamic study of selected aromatic monoterpenoids

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F23%3A43927754" target="_blank" >RIV/60461373:22340/23:43927754 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0167732223005275" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732223005275</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2023.121724" target="_blank" >10.1016/j.molliq.2023.121724</a>

Result language
angličtina
Original language name
Thermodynamic study of selected aromatic monoterpenoids
Original language description
Thermodynamic properties of aromatic alcohols thymol, carvacrol, and cuminol were studied in this work as part of our effort to establish reliable physicochemical data for common monoterpenes. The phase behavior of the compounds was investigated by heat-flux differential scanning calorimetry (DSC) above 183 K with a special focus on the signs of polymorphic behavior. The heat capacities of the condensed phases were determined by a Tian-Calvet type calorimeter. Vapour pressure measurements were performed using two static apparatus over a wide temperature range, including environmentally important ambient temperatures. The conformational space of the compounds was examined using density functional theory (DFT) calculations, and the ideal-gas thermodynamic properties were subsequently calculated using statistical thermodynamics. A consistent thermodynamic description is presented, which was developed using the method of simultaneous correlation that processes experimental data on phase behavior, vapor pressures, and condensed phase heat capacities together with calculated ideal-gas heat capacities. The influence of the position of the hydroxyl group on the thermodynamic properties is discussed and rationalized. © 2023 Elsevier B.V.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA22-07164S" target="_blank" >GA22-07164S: Rational design of drug delivery systems based on tailored biodegradable polymers using an iterative in silico and experimental approach</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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