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Conclusions.

1. In work prominent aspects of the theory of counts on an example of ordering and a conclusion of isomers of benzol, a conclusion of formulas for calculation of a cyclic index of group of substitutions and manufacturing function for definition of number of isomers of replacement of benzol are discussed and used.

2. For the purpose of creation of the standard for comparison of experimental results the control group of 43 QSPR-models with use known topologaicheskih indexes for definition of melting point, boiling point, enthalpy of formation in a gas phase, a distribution number in system octanol-water of hydrocarbons has been constructed.

3. The new topological index of centre distance DADTI is developed and octanol - water of hydrocarbons is used for creation of experimental group of QSPR-models (15) for definition of melting point, boiling point, enthalpy of formation in a gas phase, a distribution number in system. Discriminating ability of index DADTI is analysed. In constructed QSPR - models of experimental group statistics followed a trend of control group, not overstepping the bounds of a confidential interval.

4. The group of polycyclic aromatic hydrocarbons is analysed,

Consisting only from benzene rings. The structure of these objects is systematised and developed mnogoparametrovaja QSPR - model with application of a new topological index for calculation of enthalpy of formation in a gas phase. Quality standard of this model by means of comparison with widely applied settlement methods which have made is made

Control group. Statistical data constructed QSPR - models have exceeded the analogues of control group and have confirmed potential discriminating ability of an index of centre distance.

5. Being guided by that fact, that the comparative analysis of the constructed model with control group has shown the high quality, yielded QSPR - the model is used for calculations of not studied analogues of the selected group of polyalicyclic rings.

6. Check of statistical hypotheses which have been put forward by results of modelling of boiling point and enthalpy of formation of alkanes and cycloalkanes, melting points and enthalpies of formation of polycyclic aromatic hydrocarbons for check of discriminating ability of an index of centre distance is made.

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A source: FEDINA JULIA ALEKSEEVNA. QUANTITATIVE MODELS In CORRELATIONS "STRUCTURE - PROPERTY" HYDROCARBONS And THEIR SUBSTITUTED. The dissertation AUTOABSTRACT on competition of a scientific degree of a Cand.Chem.Sci. Tver - 2017. 2017

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