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We report on the calculation of normal boiling points for a series of n = 58 aliphatic alcohols using the variable connectivity index in which variables x and y are used to modify the weights on carbon (x) and oxygen atoms (y) in molecular graphs, respectively. The optimal regressions are found for x = 0.80 and y = -0.90. Comparison is made with available(More)
Recently variable molecular connectivity index and variable paths have been tested as molecular descriptors in several structure-property regressions. Here we outline the construction of several variable molecular descriptors, derived from the distance matrix and the "reversed" distance matrix. This includes the variable Balaban J index and the "reversed"(More)
In this study we compared the prediction abilities of the variable connectivity index 1chi(f) (not included in CODESSA) with topological indices available from CODESSA. We selected the boiling points of n = 100 alcohols as the property and examined the pool of 56 topological indices. Prediction capabilities of the developed models were evaluated by(More)
Volatile organic compounds (VOCs) play an important role in different photochemical processes in the troposphere. In order to predict their impact on ozone formation processes a detailed knowledge about their abundance in the atmosphere as well as their reaction rate constants is required. The QSPR models were developed for the prediction of reaction rate(More)
  • Dušanka Janežiþ, Bono Luþiü, Sonja Nikoliü, Ante Miliþeviü, Nenad Trinajstiü, D Janežiþ +8 others
  • 2006
Motivation. The present report was motivated by recent papers curiosity to see whether our CROMRsel modeling procedure leads to the QSPR model comparable to their very good models. Method. We used the CROMRsel multivariate procedure that has been designed to select the best possible model among the set of models obtained for a given number of descriptors,(More)
The higher-order variable connectivity indices were introduced to account for the combination of positive and negative relative contributions of atoms and bonds in the construction of the quantitative structure-property relationships or quantitative structure-activity relationships models. The coding capabilities of modified descriptors were presented on(More)
Theoretical prediction of gas-chromatographic retention times could be used as an additional method for a more accurate identification of organic compounds during GC/MS analysis. Two separate quantitative structure-property relationship models were introduced for the calculation of thermodynamic values (DeltaH degrees, DeltaS degrees) for aliphatic and(More)
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