Thermodynamic study of acetamides

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Thermodynamic study of acetamides

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/LTAUSA18011" target="_blank" >LTAUSA18011: Ab Initio Investigation of Polymorphism of Active Pharmaceutical Ingredients Supported by State of the Art NMR Crystallographic and Calorimetric Experiments.</a><br>

Continuities

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

Publication year

2020

Confidentiality

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

Name of the periodical

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Volume of the periodical

319

Issue of the periodical within the volume

1 December

Country of publishing house

US - UNITED STATES

Number of pages

13

Pages from-to

114019

UT code for WoS article

000583948500077

EID of the result in the Scopus database

2-s2.0-85091239095