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Title of Journal: J Math Chem

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Abbravation: Journal of Mathematical Chemistry

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Springer Netherlands

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DOI

10.1007/bf00364423

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ISSN

1572-8897

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Information content of molecular graph and predict

Authors: Chandan Raychaudhury Debnath Pal
Publish Date: 2013/07/27
Volume: 51, Issue: 10, Pages: 2718-2730
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Abstract

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 informationtheoretical 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 hbox r2 = 092 between the entropy values and our informationtheoretical 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 informationtheoretical 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

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  2. A Method for Clustering and Screening of Long-dimensional Chemical Data Based on Fingerprints and Similarity Measurements
  3. Modelling of carbon dioxide: methane separation using titanium dioxide nanotubes
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  9. Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges
  10. Surface tension and Laplace pressure in triangulated surface models for membranes without fixed boundary
  11. Proof of the Fukui conjecture via resolution of singularities and related methods. IV
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  13. Repair of irradiated cells by Michaelis–Menten enzyme catalysis: the Lambert function for integrated rate equations in description of surviving fractions
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  16. Repeat Space Theory Applied to Carbon Nanotubes and Related Molecular Networks. I
  17. Global Forcing Number of Benzenoid Graphs
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  22. On reciprocal reverse Wiener index
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