Characteristic and Counting Polynomials on Modeling Nonane Isomers Properties
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CONTRIBUTORS:
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CONFERENCE NAME:
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CONF. LOCATION:
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Plovdiv, Bulgaria
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CONFERENCE YEAR:
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2007
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PUB TYPE:
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Conference Presentation
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SUBJECT(S):
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chemistry - computational; chemistry - physical; informatics - fundamentals; mathematics - applied; mathematics - modeling; mathematics - statistics
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DISCIPLINE:
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Mathematics
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HTTP:
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http://lori.academicdirect.org/works/?f=144
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LANGUAGE:
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English
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PUB ID:
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103-436-929
(Last edited on
2007/08/20 01:32:54 GMT-6)
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SPONSOR(S):
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ABSTRACT:
The major goal of this study was to investigate the broad application of graph polynomials to the analysis of Henry's law constants of nonane isomers.
In this context, Henry's law constants of nonane isomers were modeled using characteristic and counting polynomials and the characteristic and counting polynomials on the distance matrix, on the maximal fragments matrix, on the complement of maximal fragments matrix, and on the Szeged matrix were calculated for each compound.
One of included nonane isomers, 4-methyloctane, was identified as an outlier and was withdrawn from further analysis. This report describes the performance and characteristics of top five significant models. The results show that Henry's law constants of nonane isomers can be modeled by applying characteristic and counting polynomials.
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