Study on QSPR of alcohols with a novel edge connectivity index mF

Match

Volumn 56, Issue 1, 2006, Pages 217-230

  Mu, Lailong ^a   Feng, Changjun ^a   Xu, Lu ^b  

^a JIANGSU NORMAL UNIVERSITY   (China)

^b CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845370952     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (37)

1. Trinajstic, N. Chemical Graph Theory, 2nd ed., CRC Press, Boca Raron, 1992.
2. Balaban, A. T. Applications of Graph in Chemistry. J. Chem. Inf. Comput. Sci. 1985, 25, 334-343.
3. Balaban, A. T. Chemical Graphs: looking Back and Glimpsing Ahead. J. Chem. Inf. Comput. Sci. 1995, 35, 339-350.
4. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976.
5. Hosoya, H. Topological Index. A Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons. Soc. Chem. Soc. Jpn. 1971, 44, 2332-2339
6. Balaban, A. T. Highly Discriminating Distance-Based Topological Index. Chem. Phys. Lett. 1982, 89, 399-404.
7. Bonchev, D.; Trinajstic, N. Information Theory, Distance Matrix, and Molecular Branching. J. Chem. Phys. 1977, 67, 4517-4533.
8. Schultz, H. P. Topological Organic Chemistry, 1. Graph Theory and Topological Indices. J. Chem. Inf. Comput. Sci. 1989, 29, 227-228.
9. Wiener, H. Structural Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17-20.
10. Hall, L. H.; Mohney, B.; Kier, L. B. The Electrotopological state: Structure information at atomic Level for Molecular Graphs. J. Chem. Inf. Comput. Sci. 1991, 31, 76-82.
11. Ren, B. Novel Atomic-Level-Based AI Topological Descriptors: Application to QSPR/QSAR Modeling, J. Chem. Inf. Comput. Sci. 2002, 42, 858-868
12. Ren, B. Application of Novel Atom-Type AI Topological Indices to QSPR Studies of Alkanes. Comput. Chem. 2002, 26, 357.
13. Ren, B. Application of Novel Atom-Type AI Topological Indices in the Structure-Property Correlations. J. Mol. Struct. (THEOCHEM) 2002, 586, 137-148.
14. Ren, B. A New Topological Index for QSPR of Alkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 139-143.
15. Ren, B. Novel Atom-type Al Indices for QSPR Studies of Alcohols Comput. Chem. 2002, 26, 223-235
16. Fernandez, P.M. Duchowitz, P.R. Castro E.A., About orthogonal descriptors in QSPR/QSAR, MATCH Commun. Math. Comput. Chem. 2004, 51, 39-57
17. Li, H., Lu, M. The m-connectivity index of graphs, MATCH Commun. Math. Comput. Chem. 2005, 54, 417-423
18. Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure-Activity Studies; Research Studies Press: Letchworth, 1986.
19. Bogdanov, B.; Nikolic, S.; Trinajstic, N. On the Three-Dimensional Wiener Number. J. Math. Chem. 1989, 3, 299-309.
20. Randic, M.; Jerman-Blazic, B.; Trinajstic, N. Development of 3-Dimensional Molecular Descriptors. Comput. Chem. 1990, 14, 237-246.
21. Estrada, E. Edge Adjacency Relationship in Molecular Graphs Containing Heteroatoms: A New Topological Index Related to Molar Volume, J. Chem. Inf. Comput. Sci., 1995, 35, 701-707.
22. Toropov, A.; Toropova, A.; Ismailov, T.; Bonchev, D. 3D Weighting of Molecular Descriptors for QSPR/QSAR by the Method of Ideal Symmetry (MIS): 1. Application to Boiling Points of Alkanes. J. Mol. Struct. (THEOCHEM) 1998, 424, 237-247.
23. Diudea, M. V.; Horvath, D.; Graovac, A. Molecular Topology. 3D Distance Matrices and Related Topological Indices. J. Chem. Inf. Comput. Sci. 1995, 35, 129-135.
24. Mu L L.; Feng C. J., Novel Connectivity Index of Edge Valence and its Application. J. Chem. Ind. Eng.(China), 2004, 55(4), 531-540
25. Estrada, E. Edge Adjacency Relationship and A novel Topological Index Related to Molecular Volume, J. Chem. Inf. Comput. Sci., 1995, 35, 31-33.
26. Estrada, E., Rodriguez, L. Edge-connetivity indices in QSPR/QSAR studies. 1. comparison to other topological indices in QSPR studies. J. Chem. Inf. Comut. Sci. 1999, 39, 1037-1041.
27. Estrada, E., Guevara, N., Gutman, I. Extension of edge connectivity index. Relationships to line graph indices and QSPR applications. J. Chem. Inf. Comput. Sci. 1998, 38, 428-431.
28. Feng, C. Z., Inorganic chemistry Teaching Reference Book, Higher Education Press, Beijing, 1995, P.95 (in Chinese)
29. Huang, F.; Liu X., Alcohols, Encyclopedia of Chemical Industry, Vol. 2, Chemical Industry Press, Beijing, 1991 in Chinese.
30. Yaws C. L., Chemical Properties Handbook, McGraw-Hill Beijing, 1999.
31. Mihalic Z.; Trinajstic N. A Graph-theoretical Approach to Structure-Property Relationships. J. Chem. Edu., 1992, 69, 701-712.
32. Yang, Y.-Q.; Xu, L.; Hu, C.-Y. Extended Adjacency Matrix Indices and Their Applications. J. Chem. Inf. Comput. Sci. 1994, 34, 1140-1145.
33. Yao, Y.-Y.; Xu, L.; Yang, Y.-Q.; Yuan, X. S. Study on Structure-Activity Relationships of Organic Compounds. 3. New topological Indices and Their Applications. J. Chem. Inf. Comput. Sci. 1993, 33, 590-595.
34. Galvez, J.; Garcia, R.; Salabert, M. T.; Soler, R. Charge Indexes. New Topological Descriptors. J. Chem. Inf. Comput. Sci. 1994, 34, 520-525.
35. Kier, L. B.; Hall, L. H. Molecular Structure Description. The Electrotopological State; Academic Press: New York, 1999.
36. Estrada, E.; Molina, E. Novel Local (fragment-based) Topological Molecular Descriptors for QSPR/QSAR and Molecular Design. J. Mol. Grap. Mod. 2001, 20, 54-64
37. Klopman, G; Li, J.-Y.; Wang, S.; Dimayuga, M. Computer Automated logP Calculations Based on an Extended Group Contribution Approach. J. Chem. Inf. Comput. Sci. 1994, 34, 752-781.