Calculating the properties of C2H2-C9H16 alkynes, based on the additivity of energy contributions

Autor:	V. M. Smolyakov, V. V. Grebeshkov
Rok vydání:	2015
Předmět:	Boiling point Chain (algebraic topology) Group (periodic table) Chemistry Additive function Boiling Vaporization Molecule Physical chemistry Physical and Theoretical Chemistry
Zdroj:	Russian Journal of Physical Chemistry A. 89:914-918
ISSN:	1531-863X 0036-0244
DOI:	10.1134/s0036024415050295
Popis:	A ten-constant additive model is obtained for calculating the physicochemical properties of a number of C n H2n−2 alkynes, based on the group additivity method (with allowance for the initial atomic environment), two topological indices that allow for the second atomic environment, and pairwise non-valence interactions (in implicit form) between three atoms, four atoms, and so forth along the chain of a molecule. Two linear dependences are revealed. The obtained formula is used for numerical calculations of the normal heats of vaporization L NBT and normal boiling temperatures T b of C2H2-C9H16 alkynes, neither of which had been studied experimentally.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f4df239cc37023348f0a161167a0e624 https://doi.org/10.1134/s0036024415050295 Zobrazit plný text záznamu Full text from SpringerLink