Lorentz JÄNTSCHI (lori) works ?id=188
- [id] => 188
- [recorddate] => 2010:11:06:15:31:24
- [lastupdate] => 2010:11:06:15:31:24
- [type] => article
- [place] => London, UK
- [subject] => chemistry - organic; chemistry - physical; informatics - simulation; mathematics - modeling
- [relatedworks] =>
- 4 (some):
- The relationship between energy calculations and boiling points of n-alkanes, ?id=231
- Diagnostic of a QSPR model: aqueous solubility of drug-like compounds, ?id=232
- Distributing correlation coefficients of linear structure-activity/property models, ?id=242

- [file] => ?f=188
- [mime] => application/pdf
- [size] => 117891
- [pubname] => Molecular Simulation
- [pubinfo] => Taylor & Francis Group
- [pubkey] => ISSN 0892-7022, eISSN 1029-0435
- [workinfo] => 35(3): 220-227, DOI: 10.1080/08927020802398892
- [year] => 2009
- [title] => Characteristic and counting polynomials: modelling nonane isomers properties
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ, Cristina M. FURDUI
- [abstract] =>

The major goal of this study was to investigate the broad application of graph polynomials to the analysis of Henry’s law constants (solubility) of nonane isomers. In this context, Henry’s law constants of nonane isomers were modelled using characteristic and counting polynomials. The characteristic and counting polynomials on the distance matrix (CDi), on the maximal fragments matrix (CMx), on the complement of maximal fragments matrix (CcM) and on the Szeged matrix (CSz) were calculated for each compound. One of the nonane isomers, 4-methyloctane, was identified as an outlier and was withdrawn from further analysis. This report describes the performance and characteristics of most significant models.

The results showed that Henry’s law constants of nonane isomers could be modelled by using characteristic polynomial and counting polynomial on the distance matrix.
- [keywords] => characteristic polynomial; counting polynomials; nonane isomers; Henry’s law constant (solubility)
- [acknowledgment] => The research was partly supported by UEFISCSU Romania through project ET108/2006.