Computer Implementation of a Second Order Additivity Method for the Estimation of Chemical Thermodynamic Data.

Abstract

A task group of ASTM committee E-27 has developed a computer program that uses a second order additivity method to produce improved estimates of the enthalpy of formation, entropy, and heat capacity for organic and organometallic compounds. An extensive data bank has been assembled for use with the program. In addition to the chemical thermodynamic properties, the program also provides the enthalpy, entropy, and free energy change for balanced chemical reactions. (Author)

Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1973
Accession Number
AD0914388

Entities

People

  • Eli Freedman
  • William H. Seaton

Organizations

  • Ballistic Research Laboratory

Tags

DTIC Thesaurus Topics

  • Chemical Reactions
  • Computer Programs
  • Computers
  • Energy
  • Enthalpy
  • Free Energy
  • Heat Capacity
  • Heat Of Formation
  • Organometallic Compounds
  • Physical Properties
  • Thermodynamic Properties

Fields of Study

  • Chemistry

Readers

  • Computer Science.
  • Organic Chemistry
  • Regression Analysis.