Maximum Topological Distances Based Indices As Molecular Descriptors for QSPR: 2 - Application to Aromatic Hydrocarbons

Several standard topological indices based upon two different distance matrix definitions are employed to analyse their use to predict normal boiling points of a representative set of aromatic hydrocarbons. Results are quite satisfactory and they reveal the suitability of resorting to the maximum distance concept to compute the molecular indices, being in complete agreement with our previous findings on this issue.

[1]  P. Seybold,et al.  Molecular modeling of the physical properties of the alkanes , 1988 .

[2]  H. Wiener.  Structural determination of paraffin boiling points. , 1947, Journal of the American Chemical Society.

[3]  Zlatko Mihalić,et al.  On computing the molecular detour matrix , 1997 .

[4]  Gerta Rücker,et al.  Symmetry-Aided Computation of the Detour Matrix and the Detour Index , 1998, J. Chem. Inf. Comput. Sci..

[5]  Guenter Poetzscher,et al.  User needs in chemical information , 1990, J. Chem. Inf. Comput. Sci..

[6]  Alexandru T. Balaban,et al.  Correlations between chemical structure and normal boiling points of halogenated alkanes C1-C4 , 1992 .

[7]  Andrey A. Toropov,et al.  3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes , 1998 .

[8]  K. Satyanarayana,et al.  Note: Correlation of flash points , 1991 .

[9]  Ekaterina Gordeeva,et al.  Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research , 1993, J. Chem. Inf. Comput. Sci..

[10]  N. Trinajstic,et al.  On the Harary index for the characterization of chemical graphs , 1993 .

[11]  M. Karelson,et al.  Quantum-Chemical Descriptors in QSAR/QSPR Studies. , 1996, Chemical reviews.

[12]  M. Randic,et al.  ISOMERIC VARIATIONS IN ALKANES : BOILING POINTS OF NONANES , 1994 .

[13]  Sonja Nikolic,et al.  The Detour Matrix in Chemistry , 1997, J. Chem. Inf. Comput. Sci..

[14]  I. Lukovits.  The Detour Index , 1996 .

[15]  I. Gutman,et al.  Graph theory and molecular orbitals. XII. Acyclic polyenes , 1975 .

[16]  Nenad Trinajstić,et al.  An algorithm for construction of the molecular distance matrix , 1987 .

[17]  Milan Randic,et al.  On Characterization of Cyclic Structures , 1997, J. Chem. Inf. Comput. Sci..

[18]  Milan Randic,et al.  Distance/Distance Matrixes , 1994, J. Chem. Inf. Comput. Sci..

[19]  N. Trinajstic,et al.  On the three-dimensional wiener number , 1989 .

[20]  L. Hall,et al.  Molecular connectivity in chemistry and drug research , 1976 .

[21]  Alan R. Katritzky,et al.  Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship , 1998, J. Chem. Inf. Comput. Sci..

[22]  M. Randic,et al.  QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP. BOILING POINTS OF PLANAR BENZENOIDS , 1996 .

[23]  Harry P. Schultz,et al.  Topological Organic Chemistry. 11. Graph Theory and Reciprocal Schultz-Type Molecular Topological Indices of Alkanes and Cycloalkanes , 1998, J. Chem. Inf. Comput. Sci..

[24]  Milan Randić,et al.  In search of structural invariants , 1992 .

[25]  Alexandru T. Balaban,et al.  Applications of graph theory in chemistry , 1985, J. Chem. Inf. Comput. Sci..

[26]  M. Randic.  Characterization of molecular branching , 1975 .

[27]  I. Gutman,et al.  Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons , 1972 .

[28]  Alexandru T. Balaban,et al.  Correlations between chemical structure and normal boiling points of acyclic ethers, peroxides, acetals, and their sulfur analogs , 1992, J. Chem. Inf. Comput. Sci..

[29]  Gerald J. Niemi,et al.  Predicting properties of molecules using graph invariants , 1991 .