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.
- Acyclic carbonyl compounds normal boiling points
- Correlation weights
- Optimal descriptors
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Computational Theory and Mathematics
- Atomic and Molecular Physics, and Optics