Thermodynamic Values from Computer Summation of Group Additivity Data,

Abstract

The second order approximation for the estimation of standard enthalpy of formation, entropy of formation and heat capacity of molecules by summation of atomic contributions with nearest neighbour interactions has been incorporated into a Fortran 77 computer programme which currently executes on the IBM PC/XT and VAX 11/780 computers. The data base for the programme also includes group corrections for next-to-nearest neighbor interactions and corrections for ring compounds.The programme prompts for the required input, including the symmetry and optical isomers of the molecule, in an interactive manner and allows re-entry and correction of the data after input from computer terminal.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1987
Accession Number
ADA186131

Entities

People

  • P. J. Sanders
  • R. K. Solly

Organizations

  • Defence Science and Technology Group

Tags

Communities of Interest

  • C4I
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkanes
  • Chemistry
  • Computer Programs
  • Computers
  • Cyclic Hydrocarbons
  • Databases
  • Enthalpy
  • Heat Capacity
  • Heat Of Formation
  • Materials
  • Molecules
  • Organic Chemistry
  • Plastic Explosives
  • Standards
  • Symmetry
  • Terminals
  • Thermodynamic Properties

Fields of Study

  • Physics

Readers

  • Computer Science.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.
  • Regression Analysis.