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

0533912 - FZÚ 2021 RIV GB eng J - Článek v odborném periodiku
Štejfa, V. - Mahnel, T. - Skořepová, Eliška - Rohlíček, Jan - Eigner, Václav - Schröder, B. - Růžička, K. - Fulem, M.
A combined thermodynamic and crystallographic study of 1,3-diisopropylnaphthalene.
Journal of Chemical Thermodynamics. Roč. 150, Nov (2020), s. 1-10, č. článku 106193. ISSN 0021-9614. E-ISSN 1096-3626
Institucionální podpora: RVO:68378271
Klíčová slova: 1,3-diisopropylnaphthalene * polymorphic behavior * crystal structure * heat capacity * vapor pressure * ideal-gas thermodynamic properties
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.178, rok: 2020
Způsob publikování: Omezený přístup
https://doi.org/10.1016/j.jct.2020.106193

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.

Trvalý link: http://hdl.handle.net/11104/0312139