Thermodynamic study of selected monoterpenes IV

Kód výsledku v IS VaVaI

RIV/60461373:22340/20:43920661 - isvavai.cz

Výsledek na webu

https://www.sciencedirect.com/science/article/pii/S0021961419308109

DOI - Digital Object Identifier

10.1016/j.jct.2019.106013

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamic study of selected monoterpenes IV

Popis výsledku v původním jazyce

An extensive thermodynamic study of three monoterpenes, (−)-menthone, (+)-pulegone, and (−)-isopulegol, is presented in this work. Phase behaviour was investigated by a heat-flux differential scanning calorimetry (DSC) from 183 K resulting in detection of polymorphic behaviour of (−)-isopulegol and a noticeably slow crystallization of (+)-pulegone. Two static apparatus were employed for the vapour pressure measurements over a wide temperature range including environmentally important ambient temperatures. Heat capacities of liquid phase were measured by Tian-Calvet calorimetry at temperatures between 266 K and 353 K. Conformational space of the compounds was examined using the density functional theory (DFT) calculations and the ideal-gas thermodynamic properties were subsequently calculated using statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental data for phase behaviour, vapour pressures, and condensed phase heat capacities and calculated ideal-gas heat capacities are treated together. © 2019 Elsevier Ltd

Název v anglickém jazyce

Thermodynamic study of selected monoterpenes IV

Popis výsledku anglicky

An extensive thermodynamic study of three monoterpenes, (−)-menthone, (+)-pulegone, and (−)-isopulegol, is presented in this work. Phase behaviour was investigated by a heat-flux differential scanning calorimetry (DSC) from 183 K resulting in detection of polymorphic behaviour of (−)-isopulegol and a noticeably slow crystallization of (+)-pulegone. Two static apparatus were employed for the vapour pressure measurements over a wide temperature range including environmentally important ambient temperatures. Heat capacities of liquid phase were measured by Tian-Calvet calorimetry at temperatures between 266 K and 353 K. Conformational space of the compounds was examined using the density functional theory (DFT) calculations and the ideal-gas thermodynamic properties were subsequently calculated using statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental data for phase behaviour, vapour pressures, and condensed phase heat capacities and calculated ideal-gas heat capacities are treated together. © 2019 Elsevier Ltd

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

LTAUSA18011: Ab initio studie polymorfismu farmaceuticky aktivních látek podpořená přesnými NMR krystalografickými a kalorimetrickými experimenty

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Thermodynamics

ISSN

0021-9614

e-ISSN

—

Svazek periodika

144

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

106013

Kód UT WoS článku

000517501200033

EID výsledku v databázi Scopus

2-s2.0-85079389059