Abstract
The nearest neighboring code (NNC) is a local graph invariant. The NNC of a given vertex of the labeled hydrogen filled graph (LHFG) is a function of atom composition of the vertex neighbors. By optimization the correlation weights of different atoms and different values of the NNCs, one-variable models of the normal boiling points of carbonyl compounds have been obtained. Statistical characteristics of the best of such model are as follows: training set: n = 100, r2 = 0.972, s = 6.12°C, F = 3464; test set: n = 100, r2 = 0.975, s = 6.00°C, F = 3905.
| Original language | English |
|---|---|
| Pages (from-to) | 11-15 |
| Number of pages | 5 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 581 |
| DOIs | |
| Publication status | Published - Apr 5 2002 |
Keywords
- Acyclic carbonyl compounds normal boiling points
- Correlation weights
- Optimal descriptors
- QSPR
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics
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Toropov, A. A., & Toropova, A. P. (2002). Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes. Journal of Molecular Structure: THEOCHEM, 581, 11-15. https://doi.org/10.1016/S0166-1280(01)00733-3