Thermodynamic study of acetamides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43920660" target="_blank" >RIV/60461373:22340/20:43920660 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0167732220339921?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732220339921?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2020.114019" target="_blank" >10.1016/j.molliq.2020.114019</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamic study of acetamides

Popis výsledku v původním jazyce

An extensive thermodynamic study of acetamide and its derivatives, N-methylacetamide, and N,N-dimethylacetamide, is presented in this work. Phase behavior was investigated by a heat-flux differential scanning calorimetry (DSC) from 183 K confirming the previously reported polymorphism of acetamide and N-methylacetamide. Two different polymorphic forms of N,N-dimethylacetamide were observed for the first time. Two static apparatus were employed for the vapor pressure measurements over a wide temperature range focusing on the ambient temperatures. Vapor pressures of metastable phase of acetamide were determined for the first time. Heat capacities of liquid and crystalline phases were measured by Tian-Calvet calorimetry at temperatures between 265 and 355 K. The ideal-gas thermodynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental data for phase behavior, vapor pressures, and condensed phase heat capacities and calculated ideal-gas heat capacities are treated together to ensure overall thermodynamic consistency of the results. The observed trends in the thermodynamic properties of liquid phase were rationalized based on molecular interactions. © 2020 Elsevier B.V.

Název v anglickém jazyce

Thermodynamic study of acetamides

Popis výsledku anglicky

An extensive thermodynamic study of acetamide and its derivatives, N-methylacetamide, and N,N-dimethylacetamide, is presented in this work. Phase behavior was investigated by a heat-flux differential scanning calorimetry (DSC) from 183 K confirming the previously reported polymorphism of acetamide and N-methylacetamide. Two different polymorphic forms of N,N-dimethylacetamide were observed for the first time. Two static apparatus were employed for the vapor pressure measurements over a wide temperature range focusing on the ambient temperatures. Vapor pressures of metastable phase of acetamide were determined for the first time. Heat capacities of liquid and crystalline phases were measured by Tian-Calvet calorimetry at temperatures between 265 and 355 K. The ideal-gas thermodynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental data for phase behavior, vapor pressures, and condensed phase heat capacities and calculated ideal-gas heat capacities are treated together to ensure overall thermodynamic consistency of the results. The observed trends in the thermodynamic properties of liquid phase were rationalized based on molecular interactions. © 2020 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/LTAUSA18011" target="_blank" >LTAUSA18011: Ab initio studie polymorfismu farmaceuticky aktivních látek podpořená přesnými NMR krystalografickými a kalorimetrickými experimenty</a><br>

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 Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

319

Číslo periodika v rámci svazku

1 December

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

114019

Kód UT WoS článku

000583948500077

EID výsledku v databázi Scopus

2-s2.0-85091239095