ArticleMolecules (Basel, Switzerland)2020
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.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Phase Transition Thermodynamics of Organic Semiconductors 1,3-Bis(9H-carbazol-9-yl)benzene, 1,3,5-Tri(9H-carbazol-9-yl)benzene, 1,3,5-Tris(diphenylamino)benzene, and 1,3,5-Tris[(3-methylphenyl)phenylamino]benzene.Molecules (Basel, Switzerland) · 2026Article
- Comment on Naef, R.; Acree, W.E., Jr. Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group Additivity Method.Molecules (Basel, Switzerland) · 2024Article
- Comment on Naef, R.; Acree, W.E., Jr. Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules.Molecules (Basel, Switzerland) · 2023Article
- Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules.Molecules (Basel, Switzerland) · 2021Article
- Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K.Molecules (Basel, Switzerland) · 2021Article
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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-fold cross-validation procedure. For the heat capacity of liquids, the respective goodness of fit of the direct (
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