QSPR Modeling for Solubility of Fullerene (C60) in Organic Solvents

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 4, 2001, Pages 1067-1074

  Sivaraman, N ^a   Srinivasan, T G ^a   Vasudeva Rao, P R ^a   Natarajan, R ^b  

^a INDIRA GANDHI CENTRE FOR ATOMIC RESEARCH   (India)

^b Campion Higher Secondary School   (India)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; ORGANIC SOLVENTS; POLARIZATION; REFRACTIVE INDEX; REGRESSION ANALYSIS; TOPOLOGY;

LINEAR SOLVATION ENERGY RELATIONSHIP (LSER);

FULLERENES;

EID: 0035412790     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci010003a     Document Type: Article

References (22)

1. 60 in Organic Solvents. J. Org. Chem. 1992, 57, 6077-6079.
2. 70 in Organic Solvents. Full. Sci. Tech. 1994, 2(3), 233-246.
3. Sivaraman, N.; Dhamodaran, R.; Kaliappan, I.; Srinivasan, T. G.; Vasudeva Rao, P. R.; Mathews, C. K. Recent Advances in The Chemistry and Physics of Fullerenes and Related Materials; Kadish, K. M., Ruoff, R. S., Eds.: U.S.A., 1994.
4. 60 in a variety of Solvents. J. Phys. Chem. 1993, 97, 3379- 3383.
5. 13 NMR data for Fullerenes. J. Chem. Soc. Chem. Commun. 1993, 1207-1209.
6. Scrivens, W. A.; Cassell, A. M.; Kinsey, K. E.; Tour, J. M. In Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials; Kadish, K. M., Ruoff, R. S., Eds.; U.S.A., 1994.
7. Beck, M. T.; Mandi, G.; Keki, S. In Fullerenes Vol. 2; Ruoff, R. S., Kadish, K. S., Eds.; The Electrochem. Soc.: Pennington, NJ, 1995.
8. Beck, M. T.; Mandi, G. In Fullerenes Vol. 3; Ruoff, R. S., Kadish, K. S., Eds.; The Electrochem. Soc.: Pennington, NJ, 1996.
9. 60. Full. Sci Tech. 1997, 5(2), 291-310.
10. Kamlet, M. J.; Doherty, R. M.; Abboud, J. M.; Abraham, M. H.; Taft, R. W. Linear Solvation Energy Relatioships: 36. Molecular Properties Governing Solubilities of Organic Nonelectrolytes in Water. J. Pharm. Sci. 1986, 75, 338-349.
11. Reinhard, M.; Drefahl, A. Handbook for Estimating Physicochemical Properties of Organic Compounds; John Wiley: New York, 1999; pp 118-139.
12. Hermann, R. B. Theory of Hydrophobic Bonding. II. The Correlation of Hydrocarbon Solubility in Water with Solvent Cavity Surface Area. J. Phys. Chem. 1972, 76, 2754-2759.
13. (a) Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research, Academic Press: New York, 1976.
14. (b) Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure-Activity Analysis; Research Studies Press: Chichester, England, 1986.
15. (c) Basak, S. C.; Gute, B. D. Characterization of Molecular Structures Using Topological Indices. SAR QSAR Environ. Res. 1977, 7, 1 -21.
16. (d) Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon and Breach: The Netherlands, 1999.
17. (e) Basak, S. C.; Gute, B. D.; Grunwald, G. D. Use of Topostructural, Topochemical, and Geometric Prarmeters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach. J. Chem. Inf. Comput. Sci. 1997, 37, 651-655.
18. Natarajan, R.; Anbazhagan, T. M.; Murali, T. C. Topological Calculator. To be submitted for publication.
19. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976; pp 242-245.
20. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976; p 249.
21. (a) Nirmalakhandan, N. N.; Speece, E. R. Prediction of Aqueous Solubility of Organic Chemical Based on Molecular Structure. Environ. Sci. Technol. 1988, 22, 328-338.
22. (b) Nirmalakhandan, N. N.; Speece, E. R. Prediction of Aqueous Solubility of Organic Chemical Based on Molecular Structure. 2. Application to PNAs, PCBs, PCDDs, etc. Environ. Sci. Technol. 1989, 23, 708-713.