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

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Rudolf Naef

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 (r2) and the cross-validation calculations (q2) of 0.998 and 0.9975, and the respective standard deviations of 8.24 and 9.19 J/mol/K, together with a mean absolute percentage deviation (MAPD) of 2.66%, based on the experimental data of 1111 compounds, proves the excellent predictive applicability of the present method. The statistic...Continue Reading

References

Feb 28, 2018·Physical Chemistry Chemical Physics : PCCP·C López-BuenoF Rivadulla
May 23, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Rudolf Naef, William E Acree

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Citations

Mar 7, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Rudolf Naef, William E Acree

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