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

2020, №3

сс. 103-109

N.N. Kalikin, Y.A. Budkov, A.L. Kolesnikov, M.A. Krestyaninov, D.V. Ivlev, M.G. Kiselev

Key words: solubility, free energy of solvation, 1,2,4-thiadiazole derivatives, supercritical carbon dioxide, density functional theory, group contribution methods

In this paper we present the results of the solvation free energy computation, based on
the classical density functional theory, for the set of 1,2,4-thiadiazole derivatives in the
supercritical carbon dioxide medium at three temperatures: 308.15, 318.15 and 328.15 K.
Basing on the obtained values we determined the solubility values of the compounds. We
found a correlation between the magnitude of the quadrupole moment of the compound
molecule and its free energy of solvation.

Translated article

doi:10.1134/S1990793121070071

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ГОСТ
7.0.100-2018

Каликин, Н.Н. Solubility Computation of 1,2,4-Thiadiazole Derivatives in Supercritical Carbon Dioxide / Н.Н. Каликин, Ю.А. Будков, А.Л. Колесников [и др.]. – Текст : непосредственный // Сверхкритические Флюиды: Теория и Практика.. – 2020. – Т. 15. – № 3. – С. 103-109. - DOI: 10.34984/SCFTP.2020.15.3.011

TRANSLIT

Kalikin, N.N. Raschet rastvorimosti proizvodnyh 1,2,4-tiadiazola v sverhkriticheskom diokside ugleroda / N.N. Kalikin, YU.A. Budkov, A.L. Kolesnikov [i dr.]. – Sverhkriticheskie Flyuidy: Teoriya i Praktika.. – 2020. – Т. 15. – № 3. – S. 103-109. - DOI: 10.34984/SCFTP.2020.15.3.011

N.N. Kalikin, Y.A. Budkov, A.L. Kolesnikov, M.A. Krestyaninov, D.V. Ivlev, M.G. Kiselev Solubility Computation of 1,2,4-Thiadiazole Derivatives in Supercritical Carbon Dioxide. Sverhkriticheskie Flyuidy: Teoriya i Praktika, 3, 103-109 (2020). https://doi.org/10.34984/SCFTP.2020.15.3.011

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

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