Chapter 5. Enumeration, Topological Indices and Molecular Properties of Alkanes

  1. Professor Saul Patai and
  2. Zvi Rappoport
  1. Lowell H. Hall1 and
  2. Lemont B. Kier2

Published Online: 8 AUG 2006

DOI: 10.1002/0470034378.ch5

Alkanes and Cycloalkanes (1992)

Alkanes and Cycloalkanes (1992)

How to Cite

Hall, L. H. and Kier, L. B. (1992) Enumeration, Topological Indices and Molecular Properties of Alkanes, in Alkanes and Cycloalkanes (1992) (eds S. Patai and Z. Rappoport), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/0470034378.ch5

Editor Information

  1. The Hebrew University, Jerusalem, Israel

Author Information

  1. 1

    Department of Chemistry, Eastern Nazarene College, Quincy, MA 02170, USA

  2. 2

    Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23298, USA

Publication History

  1. Published Online: 8 AUG 2006
  2. Published Print: 25 MAR 1992

Book Series:

  1. PATAI'S Chemistry of Functional Groups

Book Series Editors:

  1. Professor Saul Patai

Series Editor Information

  1. The Hebrew University, Jerusalem, Israel

ISBN Information

Print ISBN: 9780471924982

Online ISBN: 9780470034378

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Keywords:

  • chemical graph;
  • alkane enumeration;
  • molecular connectivity method;
  • quantitative structure–activity relations (QSAR);
  • molecular shape - kappa indices;
  • alkane structure–property models;
  • heat of atomization and formation;
  • molar refraction;
  • electrotopological state – graph invariant atom;
  • first-order shape attribute

Summary

This chapter contains sections titled:

  • Introduction

  • The Chemical Graph

  • Enumeration of Alkanes

  • Enumeration of Subgraphs from Chemical Graphs

  • Molecular Connectivity Method

  • Molecular Shape: Kappa Indices

  • Selected Alkane Structure–Property Models

  • Electrotopological State: Graph-Invariant Atom Index

  • Conclusions

  • References