Properties of new orthogonal graph theoretical invariants in structure-property correlations

Journal of Chemical Information and Computer Sciences

Volumn 38, Issue 6, 1998, Pages 1031-1037

  Araujo, Oswaldo ^a   Morales, Daniel A ^a  

^a FACULTAD DE CIENCIAS   (Venezuela)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000172625     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970062h     Document Type: Article

References (13)

1. Randić, M. Orthogonal molecular descriptors. New J. Chem. 1991, 15, 517-525.
2. Randić, M. Search for optimal molecular descriptors. Croat Chem. Acta 1991, 64, 43-54.
3. Randić, M. Generalized molecular descriptors. J. Math. Chem. 1991, 7, 155-168.
4. Randić, M.; Trinajstić, N. Isomeric variations in alkanes: boiling points of nonanes. New J. Chem. 1994, 18, 179-189.
5. Klein, D. J.; Randić, M; Babić. D.; Lučić, B.; Nikolić, S.; Trinajstić, N. Hierarchical orthogonalization of descriptors. Int. J. Quantum Chem. 1997, 63, 215-222.
6. Morales, D. A.; Araujo, O. On the search for the best correlation between graph theoretical invariants and physicochemical properties. J. Math. Chem. 1993, 13, 95-106.
7. Araujo, O.; Morales, D. A. An alternative approach to orthogonal graph theoretical invariants. Chem. Phys. Lett. 1996, 257. 393-396.
8. Araujo, O.; Morales, D. A. A theorem about the algebraic structure underlying orthogonal graph invariants. J. Chem. Inf. Comput. Sci. 1996, 36, 1051-1053.
9. Curtis, C. W. Linear Algebra: An Introductory Approach; Allyn and Bacon: Boston, 1974.
10. iX ε E (see, section 6) and n is the number of compounds to model.
11. The boiling point, as any other physical property, is always a rational because there is a finite accuracy to its measurement. The boiling points are measured with a thermometer, which has a finite accuracy. Nobody could say a priori that the boiling point of n-heptane is (1737/25) √2, for instance. One would have to have had on hand a thermometer with an infinite accuracy, an instrument that perhaps mankind will never have.
12. i.
13. Knowing, of course, the results of the correlation using nonorthogonal descriptors.