A combined thermodynamic and crystallographic study of 1,3-diisopropylnaphthalene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00533912" target="_blank" >RIV/68378271:_____/20:00533912 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60461373:22340/20:43920663

Výsledek na webu

<a href="https://doi.org/10.1016/j.jct.2020.106193" target="_blank" >https://doi.org/10.1016/j.jct.2020.106193</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jct.2020.106193" target="_blank" >10.1016/j.jct.2020.106193</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A combined thermodynamic and crystallographic study of 1,3-diisopropylnaphthalene

Popis výsledku v původním jazyce

The thermodynamic properties and phase behaviour of 1,3-diisopropylnaphthalene were studied for the first time using static vapour pressure measurements, Tian-Calvet calorimetry, and differential scanning calorimetry (DSC). Polymorphic behaviour of the compound was detected and studied in detail by combination of DSC and variable-temperature X-ray powder diffraction. The crystal structure of the disordered metastable phase was obtained using a single-crystal X-ray diffraction for the first time. The experimental study was supplemented by calculating thermodynamic properties in the ideal-gas state using a combination of statistical thermodynamics and quantum-chemical calculations. Recommended vapour pressure equation was derived by simultaneous treatment of vapour pressures, experimental heat capacities of the condensed phases, calculated ideal-gas heat capacities, and temperature and enthalpy of fusion, assuring their mutual thermodynamic consistency.n

Název v anglickém jazyce

A combined thermodynamic and crystallographic study of 1,3-diisopropylnaphthalene

Popis výsledku anglicky

The thermodynamic properties and phase behaviour of 1,3-diisopropylnaphthalene were studied for the first time using static vapour pressure measurements, Tian-Calvet calorimetry, and differential scanning calorimetry (DSC). Polymorphic behaviour of the compound was detected and studied in detail by combination of DSC and variable-temperature X-ray powder diffraction. The crystal structure of the disordered metastable phase was obtained using a single-crystal X-ray diffraction for the first time. The experimental study was supplemented by calculating thermodynamic properties in the ideal-gas state using a combination of statistical thermodynamics and quantum-chemical calculations. Recommended vapour pressure equation was derived by simultaneous treatment of vapour pressures, experimental heat capacities of the condensed phases, calculated ideal-gas heat capacities, and temperature and enthalpy of fusion, assuring their mutual thermodynamic consistency.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

150

Číslo periodika v rámci svazku

Nov

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

1-10

Kód UT WoS článku

000576819300007

EID výsledku v databázi Scopus

2-s2.0-85086463997