caa a22 4500 465754872 CHVBK 20180323111844.0 cr unu---uuuuu 170327e19900301xx s 000 0 eng 10.1007/BF01166274 doi (NATIONALLICENCE)springer-10.1007/BF01166274 Comparability graphs and molecular properties: IV. Generalizations and applications [Elektronische Daten] [D. Bonchev, V. Kamenska, O. Mekenyan] The development of a recently proposed method for calculating molecular properties is outlined. The approach is based on the idea of constructing optimized compound samples for structure—property or structure-activity correlations by means of the so—called comparability graphs (CG) of isomeric compounds. A dynamic comparability principle is devised, proceeding from a series of standard molecular rearrangements described in graph—theoretical terms as rules on molecular branching and cyclicity. An extension of the approach is presented for both the construction of CG's and their combination for variable numbers of atoms. The method is applied to various physico-chemical properties, which are thus divided into three groups according to the degree to which they are conditioned by molecular topology. The Wiener topological index is shown to produce a highly linear correlation with the alkane critical densities and volumes, as well as with their heats and entropies of vaporization. J.C. Baltzer AG, Scientific Publishing Company, 1990 Bonchev D. Higher School of Chemical Technology, 8010, Burgas, Bulgaria aut Kamenska V. Higher School of Chemical Technology, 8010, Burgas, Bulgaria aut Mekenyan O. Higher School of Chemical Technology, 8010, Burgas, Bulgaria aut Journal of Mathematical Chemistry Kluwer Academic Publishers 5/1(1990-03-01), 43-72 0259-9791 5:1<43 1990 5 10910 https://doi.org/10.1007/BF01166274 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01166274 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bonchev D. Higher School of Chemical Technology, 8010, Burgas, Bulgaria aut NATIONALLICENCE 700 1- Kamenska V. Higher School of Chemical Technology, 8010, Burgas, Bulgaria aut NATIONALLICENCE 700 1- Mekenyan O. Higher School of Chemical Technology, 8010, Burgas, Bulgaria aut NATIONALLICENCE 773 0- Journal of Mathematical Chemistry Kluwer Academic Publishers 5/1(1990-03-01), 43-72 0259-9791 5:1<43 1990 5 10910 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer