Topological Index and Thermodynamic Properties. II. Analysis of the Topological Factors on the Absolute Entropy of Acyclic Saturated Hydrocarbons
- 1 May 1980
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 53 (5) , 1228-1237
- https://doi.org/10.1246/bcsj.53.1228
Abstract
The absolute entropy of acyclic saturated hydrocarbons is found to be well correlated linearly with the logarithm of the topological index (ZG) of the graph of the carbon atom skeleton as, S°=alogZG+b, excpet for sterically overcrowded and highly symmetrical molecules. This relation is improved by taking the symmetry factor σ into account as, S°=alogZG+b+clogσ. The physical meaning of these relations is clarified by analyzing the mathematical properties of ZG and the rotational partition function proposed by Pitzer.This publication has 24 references indexed in Scilit:
- On the calculation of the acyclic polynomialTheoretical Chemistry Accounts, 1978
- Resonance energies of benzenoid hydrocarbonsJournal of the American Chemical Society, 1977
- Graph theory and molecular orbitals. 19. Nonparametric resonance energies of arbitrary conjugated systemsJournal of the American Chemical Society, 1977
- A new definition of Dewar-type resonance energiesJournal of the American Chemical Society, 1976
- Topological index as applied to π-electronic systems. III. Mathematical relations among various bond ordersThe Journal of Chemical Physics, 1976
- Characterization of molecular branchingJournal of the American Chemical Society, 1975
- A topological index for the total?-electron energyTheoretical Chemistry Accounts, 1975
- On the recognition of identical graphs representing molecular topologyThe Journal of Chemical Physics, 1974
- Topological Index as a Sorting Device for Coding Chemical StructuresJournal of Chemical Documentation, 1972
- Structural Determination of Paraffin Boiling PointsJournal of the American Chemical Society, 1947