Molecular electronegativity distance vector (MEDV) as applied to structural characterization and properties prediction of alcohols

Huagong Xuebao/Journal of Chemical Industry and Engineering (China)

Volumn 56, Issue 2, 2005, Pages 203-208

  Sun, Lili ^a   Li, Zhiliang ^a  

^a CHONGQING UNIVERSITY   (China)

Author keywords

Molecular electronegativity distance vector (MEDV); Quantitative structure property relationship (QSPR); Topological index

Indexed keywords

MOLECULAR STRUCTURE; REGRESSION ANALYSIS; SOLUBILITY; TOPOLOGY; TWO DIMENSIONAL;

ATOMIC ATTRIBUTE; CROSS VALIDATION; HETEROATOMS; LEAVE ONE OUT; MOLECULAR ELECTRONEGATIVITY DISTANCE VECTOR; MOLECULAR REFRACTIONS; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIP; STRUCTURAL CHARACTERIZATION; TOPOLOGICAL INDEX;

ALCOHOLS;

EID: 15944403596     PISSN: 04381157     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (19)

1. Patterson D E, Gramer R D, Ferguson A M, Clark R D, Weinberger L E. Neighborhood behavior: a useful concept for validation of molecular diversity descriptors. J. Med. Chem., 1996, 39: 3049-3059
2. Balaban A T. Chemical graphs: looking back and glimpsing ahead. J. Chem. Inf. Comput. Sci., 1995, 35: 339-350
3. Trinajstic N. Chemical Graph Theory. 2nd ed. Boca Raton: CRC Press, 1992
4. Wiener H. Structure determination of paraffin boiling points. J. Am. Chem. Soc., 1947, 69: 17-20
5. Wiener H. Correlation of heats of isomerization and differences in heats of vaporization of isomers among the paraffin hydrocarbons. J. Phys. Chem., 1948, 52: 2636-2638
6. Kier L B, Hall L H. Molecular connectivity in chemistry and drug research. New York: Academic Press, 1976
7. Hosoya H. Topological index: a newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn., 1971, 44: 2332-2339
8. Balaban A T. Topological indexes based on topological distance in molecular graphs. Pure Appl. Chem., 1983, 55: 199-206
9. Liu S S, Cao C Z, Li Z L. Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance-edge (MDE) vector, λ. J. Chem. Inf. Comput. Sci., 1998, 38: 387-394
10. Liu Shushen, Yang Wanping, Cao Chenzhong, Li Zhiliang. Prediction of physical properties of alkanes by novel modified back propagation neural network. Journal of Chemical Industry and Engineering (China), 1998, 49(2): 245-250
11. Liu Shushen, Liu Yan, Li Zhiliang, Cai Shaoxi. A novel molecular electronegativity-distance vector (MEDV). Acta Chim. Sinica, 2000, 11: 1353-1357
12. Ren B Y. Novel atom-type AI indices for QSPR studies of alcohols. Computer and Chemistry., 2002, 26: 223-235
13. Weast R. CRC Handbook of Chemistry and Physics. 70th ed. Boca Raton, FL: CRC Press, 1989-1990
14. Lide D R, Milne G W A. Handbook of Data on Common Organic Compounds. Boca Raton, FL: CRC Press, 1992
15. Dean J A. Lange's Handbook of Chemistry. 15th ed. Beijing: Beijing World Publishing Corporation/McGraw-Hill, 1999
16. Nelson T M, Jurs P C. Prediction of aqueous solubility of organic compounds. J. Chem. Inf. Comput. Sci., 1994, 34: 601-609
17. Ren B Y. Novel atomic-level-based AI topological descriptors: application to QSPR/QSAR modeling. J. Chem. Inf. Comput. Sci., 2002, 42: 858-868
18. 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
19. Ren Biye, Chen Guobin, Xu You. Estimation of heat capacity of complex organic compounds by a novel topological index. Journal of Chemical Industry and Engineering (China), 1999, 50(2): 280-286