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Information content of molecular graph and prediction of gas phase thermal entropy of organic compounds

Raychaudhury, Chandan and Pal, Debnath (2013) Information content of molecular graph and prediction of gas phase thermal entropy of organic compounds. In: JOURNAL OF MATHEMATICAL CHEMISTRY, 51 (10). pp. 2718-2730.

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Official URL: http://dx.doi.org/10.1007/s10910-013-0233-9


Entropy is a fundamental thermodynamic property that has attracted a wide attention across domains, including chemistry. Inference of entropy of chemical compounds using various approaches has been a widely studied topic. However, many aspects of entropy in chemical compounds remain unexplained. In the present work, we propose two new information-theoretical molecular descriptors for the prediction of gas phase thermal entropy of organic compounds. The descriptors reflect the bulk and size of the compounds as well as the gross topological symmetry in their structures, all of which are believed to determine entropy. A high correlation () between the entropy values and our information-theoretical indices have been found and the predicted entropy values, obtained from the corresponding statistically significant regression model, have been found to be within acceptable approximation. We provide additional mathematical result in the form of a theorem and proof that might further help in assessing changes in gas phase thermal entropy values with the changes in molecular structures. The proposed information-theoretical molecular descriptors, regression model and the mathematical result are expected to augment predictions of gas phase thermal entropy for a large number of chemical compounds.

Item Type: Journal Article
Publisher: SPRINGER
Additional Information: copyright for this article belongs to Springer
Keywords: Thermal entropy; Molecular descriptor; Information content; Regression model
Department/Centre: Division of Information Sciences (Doesn't exist now) > BioInformatics Centre
Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Date Deposited: 01 Nov 2013 09:46
Last Modified: 01 Nov 2013 09:46
URI: http://eprints.iisc.ac.in/id/eprint/47629

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