Computation of the Solubility of 1,2,4-Thiadiazole Derivatives in Supercritical Carbon Dioxide

We present the results of calculation of the solvation free energy, based on the classical density functional theory, for a series of 1,2,4-thiadiazole derivatives in supercritical carbon dioxide at three temperatures (308.15, 318.15 and 128.15). Using the obtained data, the solubility values of the...

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Veröffentlicht in:	Russian journal of physical chemistry. B 2021-12, Vol.15 (7), p.1166-1170
Hauptverfasser:	Kalikin, N. N., Budkov, Yu. A., Kolesnikov, A. L., Krestyaninov, M. A., Ivlev, D. V., Kiselev, M. G.
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon dioxide Chemistry Chemistry and Materials Science Density functional theory Free energy Physical Chemistry Quadrupoles Solubility Solvation Thiadiazoles
Online-Zugang:	Volltext
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