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

摘要

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.