MODELING BOILING POINTS OF ALKANE DERIVATIVES
Date
2017-03-30
Authors
Esmat MOHAMMADINASAB
Journal Title
Journal ISSN
Volume Title
Publisher
STUDIA UBB CHEMIA. Published by Babeş-Bolyai University
Abstract
Relationship between the boiling points of a series of alkanes and some topological indices and geometrical descriptors is investigated using the multi linear regression MLR method. The results revealed that Wiener, Randić and volume descriptors play a more important role in the description of boiling points of alkanes, in comparison to the other molecular descriptors.
Description
STUDIA UBB CHEMIA, LXII, 1, 2017 (p. 143-152), DOI:10.24193/subbchem.2017.1.12
Esmat MOHAMMADINASAB
Department of Chemistry, Faculty of Sciences, Islamic Azad University, Arak Branch, Arak, Iran. Email: e-mohammadinasab@iau-arak.ac.ir.
https://orcid.org/0000-0002-8271-4108
Keywords
Graph theory, MLR method, Alkane Derivatives
Citation
A. Arora, "Hydrocarbons, Alkanes, Alkens and Alkynes", Discovery Publishing House, 2006.
L. Blaha, J. Damborsky, M. Nemec, Chemosphere, 1998, 36(6), 1345.
N. Trinajstic, I. Gutman, Croatica Chemica Acta, 2002, 75, 329.
N. Gutman, Trinajstic, Chemical Physics Letters, 1972, 17, 535.
I. Gutman, B. Furtula (eds), "Novel molecular structure descriptors-theory and applications I and II", Univ. Kragujevac, 2010, 3.
I. Gutman, B. Ruscic, N. Trinajstic, C.F. Wicox, Journal of Chemical Physics, 1975, 62, 3399.
E. Mohammadinasab, and M. Goodarzi, Fullerenes, Nanotubes, and Carbon Nanostructures, 2011, 19, 550.
A.A. Taherpour, E. Mohammadinasab, Fullerenes, Nanotubes and Carbon Nanostructures, 2010, 18, 76.
M. Monajjemi, E. Mohammadinasab, F. Shafiei, Journal Physical&Theoretical Chemistry, 2009, 6, 125.
M. Goodarzi, E. Mohammadinasab, Fullerenes, Nanotubes and Carbon Nanostructures, 2013, 21, 102.
H. Wiener, Journal of American Chemical Society, 1947, 69, 17.
M. Randić, Chemical Physics Letters, 1993, 211, 478.
G. Cash, S. Klavzar, M. Petkovsek, Journal Chemical Information and Computer Science, 2002, 42, 571.
A.T. Balaban, Chemical Physics Letters, 1982, 89(5), 399.
M. Randic, Journal American Chemical Society, 1975, 23, 6606.
D. Plavsic, S. Nikolic, N. Trinajstic and Z. Mihalic, Journal of Mathematical Chemistry, 1993, 12(1), 235.
O. Ivanciuc, T.S. Balaban, abd A.T. Balaban, Journal of Mathematical Chemistry, 1993, 12, 309.
D. Ciubotariu, "Structură-reactivitate în clasa derivaţilor acidului carbonic", PhD Thesis, Timisoara, Romania, 1987.
D. Ciubotariu, M. Medeleanu, V. Vlaia, T. Olariu, C. Ciubotariu, D. Dragos and C. Seiman (2004) Molecules, 2004, 9, 1053.
Web search engine developed by ChemAxon; software available at http://www.chemicalize.org