Accession Number : ADA186131

Title :   Thermodynamic Values from Computer Summation of Group Additivity Data,

Corporate Author : MATERIALS RESEARCH LABS ASCOT VALE (AUSTRALIA)

Personal Author(s) : Sanders, P J ; Solly, R K

PDF Url : ADA186131

Report Date : Mar 1987

Pagination or Media Count : 55

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.

Descriptors :   *ENTHALPY, *ENTROPY, *THERMODYNAMICS, COMPUTERS, CORRECTIONS, DATA BASES, MOLECULES, SPECIFIC HEAT, STANDARDS

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE