Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at 298.15K by Means of the Group-Additivity Method.

ABSTRACT: The calculation of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, applying a universal computer algorithm based on the atom-groups additivity method, using refined atom groups. The atom groups are defined as the molecules' constituting atoms and their immediate neighbourhood. In addition, the hydroxy group of alcohols are further subdivided to take account of the different intermolecular interactions of primary, secondary, and tertiary alcohols. The evaluation of the groups' contributions has been carried out by solving a matrix of simultaneous linear equations by means of the iterative Gauss-Seidel balancing calculus using experimental data from literature. Plausibility has been tested immediately after each fitting calculation using a 10

SUBMITTER: Naef R 

PROVIDER: S-EPMC7179130 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature