Thermodynamic study of selected aromatic monoterpenoids

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamic study of selected aromatic monoterpenoids

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Thermodynamic study of selected aromatic monoterpenoids

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA22-07164S" target="_blank" >GA22-07164S: Racionální návrh systémů pro dodávání léčiv založených na laditelných biodegradabilních polymerech: iterativní in silico a experimentální postup</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF MOLECULAR LIQUIDS

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

380

Číslo periodika v rámci svazku

červen

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

001055430200001

EID výsledku v databázi Scopus

2-s2.0-85152094019