How chemical structure determines physical, chemical, and technological properties: An overview illustrating the potential of quantitative structure-property relationships for fuels science

Energy and Fuels

Volumn 19, Issue 3, 2005, Pages 922-935

  Katritzky, Alan R ^a   Fara, Dan G ^a  

^a University of Florida ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; FUELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PHYSICAL CHEMISTRY; PHYSICAL PROPERTIES; STRUCTURE (COMPOSITION); TOXICITY;

BIOLOGICAL PROPERTIES; CHEMICAL PROPERTIES; FUELS SCIENCE; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; SINGLE MOLECULAR SPECIES; SOLUTION PROPERTIES; TECHNOLOGICAL PROPERTIES;

MATERIALS SCIENCE;

EID: 20544443423     PISSN: 08870624     EISSN: None     Source Type: Journal    
DOI: 10.1021/ef040033q     Document Type: Review

References (78)

1. Mills, E. J. Philos. Mag. 1884, 17, 173.
2. Meyer, H. Arch. Exp. Pathol. Pharmakol. 1899, 42, 109.
3. Overton, E. Studien über die Narkose zugleich ein Beitrag zur allgemeinen Pharmacologie; Verlag Gustav Fischer: Jena, Germany, 1901; p 141.
4. Langmuir, I. Colloid Symp. Monogr. 1925, 3, 48.
5. Wiener, H. J. Am. Chem. Soc. 1947, 69, 17.
6. Platt, J. R. J. Chem. Phys. 1947, 15, 419.
7. Hammett, L. P. Chem. Rev. 1935, 17, 125.
8. Hammet, L. P. Physical Organic Chemistry; McGraw-Hill: New York, 1940.
9. Taft, R. W. J. Am. Chem. Soc. 1952, 74, 2729.
10. Taft, R. W. J. Am. Chem. Soc. 1952, 74, 3120.
11. Taft, R. W. J. Am. Chem. Soc. 1953, 75, 4231.
12. Taft, R. W. J. Am. Chem. Soc. 1953, 75, 4538.
13. Hansch, C.; Fujita, T. J. Am. Chem. Soc. 1964, 86, 1616.
14. Free, S. M.; Wilson, J. W. J. Med. Chem. 1964, 7, 395.
15. Martin, Y. C. Perspect. Drug Discovery 1998, 12, 3.
16. Norinder, U. Perspect. Drug Discovery 1998, 12, 25.
17. Maddalena, D. J. Expert Opin. Ther. Pat. 1998, 8, 249.
18. Kubinyi, H. Drug Discovery Today 1997, 2, 538.
19. Hansch, C.; Fujita, T. Status of QSAR at the End of the Twentieth Century. In Classical and Three-Dimensional QSAR in a Agrochemistry; Hansch, C., Fujita, T., Eds.; American Chemical Society: Washington, DC, 1995; pp 1-12.
20. Hansch, C.; Leo, A. Exploring QSAR, Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, DC, 1995.
21. Katritzky, A. R.; Fara, D. C.; Petrukhin, P. O.; Tatham, D. B.; Maran, U.; Lomaka, A.; Karelson, M. Curr. Top. Med. Chem. 2002, 2 (12), 1333.
22. Abraham, M. H. New Solute Descriptors for Linear Free Energy Relationships and Quantitative Structure-Activity Relationships. In Quantitative Treatments of Solute/Solvent Interactions; Politzer, P., Murray, J. S., Eds.; Elsevier: Amsterdam, 1994; pp 83-133.
23. Abraham, M. H.; Chadha, H. S.; Dixon, J. P.; Rafols, C.; Treiner, C. J. Chem. Soc., Perkin Trans. 2 1995, 887.
24. Balaban, A. T. J. Chem. Inf. Comput. Sci. 1997, 37, 645.
25. Hilal, S. H.; Carreira, L. A.; Karickhoff, S. W. Estimation of Chemical Reactivity Parameter and Physical Properties of Organic Molecules Using SPARC. In Quantitative Treatments of Solute/Solvent Interactions; Politzer, P., Murray, J. S., Eds.; Elsevier: Amsterdam, 1994; pp 291-353.
26. Stuper, A. J.; Brugger, W. E.; Jurs, P. C. Computer-Assisted Studies of Chemical Structure and Biological Function; John Wiley & Sons: New York, 1979.
27. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. Chem. Rev. 1996, 96 (3), 1027.
28. Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure - Activity Analysis; John Wiley & Sons: New York, 1986.
29. Murray, J. S.; Politzer, P. A General Interaction Properties Function (GIPF): An Approach to Understanding and Predicting Molecular Interactions. In Quantitative Treatments of Solute/Solvent Interactions; Politzer, P., Murray, J. S., Eds.; Elsevier: Amsterdam, 1994; pp 243-289.
30. Randic, M.; Razinger M. On the Characterization of Three-Dimensional Molecular Structure. In From Chemical Topology to Three-Dimensional Geometry; Balaban, A. T., Ed.; Plenum Press: New York, 1996; pp 159-236.
31. Lucic, B.; Trinajstic, N. J. Chem. Inf. Comput. Sci. 1999, 39, 121.
32. Karelson, M. Molecular Descriptors in QSAR/QSPR; John Wiley & Sons: New York, 2000.
33. Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors; Wiley-VCH: Weinheim, Germany, 2000.
34. www.codessa-pro.com.
35. Stewart, J. J. P. MOPAC 7.0, QCPE No. 455, http://qcpe.chem.indiana.edu/.
36. Hawkins, D. M.; Basak, S. C.; Mills, D. J. Chem. Inf. Comput. Sci. 2003, 43, 579.
37. Karelson, M.; Maran, U.; Wang, Y.; Katritzky, A. R. Collect. Czech. Chem. Commun. 1999, 64 (10), 1551.
38. Katritzky, A. R.; Maran, U.; Lobanov, V. S.; Karelson, M. J. Chem. Inf. Comput. Sci. 2000, 40 (1), 1.
39. Katritzky, A. R.; Petrukhin, R.; Tatham, D.; Basak, S.; Benfenati, E.; Karelson, M.; Maran, U. J. Chem. Inf. Comput. Sci. 2001, 41 (3), 679.
40. Clark, T. J. Mol. Graphics Modell. 2004, 22 (6), 519.
41. Sutter, J. M.; Jurs, P. C. Data Handl. Sci. Technol. 1995, 15, 111.
42. Novic, M.; Vracko, M. Data Handl. Sci. Technol. 2003, 23, 231.
43. Buchwald, P.; Bodor, N. Drugs Future 2002, 27 (6), 577.
44. Baumann, K. Trends Anal. Chem. 1999, 18 (1), 36.
45. Katritzky, A. R.; Mu, L.; Lobanov, V. S.; Karelson, M. J. Phys. Chem. 1996, 100 (24), 10400.
46. Katritzky, A. R.; Maran, U.; Karelson, M.; Lobanov, V. S. J. Chem. Inf. Comput. Sci. 1997, 37 (5), 913.
47. Katritzky, A. R.; Jain, R.; Lomaka, A.; Petrukhin, R.; Karelson, M.; Visser, A. E.; Rogers, R. D. J. Chem. Inf. Comput. Sci. 2002, 42 (2), 225.
48. Katritzky, A. R.; Sild, S.; Karelson, M. J. Chem. Inf. Comput. Sci. 1998, 38 (5), 840.
49. Katritzky, A. R.; Sild, S.; Karelson, M. J. Chem. Inf. Comput. Sci. 1998, 38 (6), 1171.
50. Katritzky, A. R.; Chen, K.; Wang, Y.; Karelson, M.; Lučić, B.; Trinajstić, N.; Suzuki, T.; Schüürmann, G. J. Phys. Org. Chem. 2000, 13 (1), 80.
51. Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O.; Karelson, M. Langmuir 1996, 12 (6), 1462.
52. Huibers, P. D. T.; Lobanov, V. S.; Katritzky, A. R.; Shah, D. O.; Karelson, M. J. Colloid Interface Sci. 1997, 187 (1), 113.
53. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. Chem. Soc. Rev. 1995, 24 (4), 279.
54. Katritzky, A. R.; Petrukhin, R.; Jain, R.; Karelson, M. J. Chem. Inf. Comput. Sci. 2001, 41 (6), 1521.
55. Katritzky, A. R.; Lobanov, V. S.; Karelson, M. J. Chem. Inf. Comput. Sci. 1998, 38 (1), 28.
56. Catalan, J.; Diaz, C.; Garcia-Blanco, F. J. Org. Chem. 2000, 65 (11), 3409.
57. Shirai, M.; Smid, J. J. Am. Chem. Soc. 1980, 102 (8), 2863.
58. Katritzky, A. R.; Perumal, S.; Petrukhin, R. J. Org. Chem. 2001, 66 (11), 4036.
59. Ignatz-Hoover, F.; Petrukhin, R.; Karelson, M.; Katritzky, A. R. J. Chem. Inf. Comput. Sci. 2001, 41 (2), 295.
60. Ignatz-Hoover, F.; Katritzky, A. R.; Lobanov, V. S.; Karelson, M. Rubber Chem. Technol. 1999, 72 (2), 318.
61. Katritzky, A. R.; Sild, S.; Lobanov, V. S.; Karelson, M. J. Chem. Inf. Comput. Sci. 1998, 38, 300.
62. Katritzky, A. R.; Fara, D. C.; Yang, H.; Tämm, K.; Tamm, T.; Karelson, M. Chem. Rev. 2004, 104 (1), 175.
63. Katritzky, A. R.; Tamm, T.; Wang, Y.; Karelson, M. J. Chem. Inf. Comput. Sci. 1999, 39 (4), 692.
64. Katritzky, A. R.; Mu, L.; Karelson, M. J. Chem. Inf. Comput. Sci. 1996, 36 (6), 1162.
65. Katritzky, A. R.; Tatham, D. B.; Maran, U. J. Chem. Inf. Comput. Sci. 2001, 41 (2), 358.
66. Katritzky, A. R.; Oliferenko, A. A.; Oliferenko, P. V.; Petrukhin, R.; Tatham, D. B.; Maran, U.; Lomaka, A.; Acree, W. E., Jr. J. Chem. Inf. Comput. Sci. 2003, 43 (6), 1794.
67. Katritzky, A. R.; Oliferenko, A. A.; Oliferenko, P. V.; Petrukhin, R.; Tatham, D.; Maran, U.; Lomaka, A.; Acree, W. E., Jr. J. Chem. Inf. Comput. Sci. 2003, 43 (6), 1806.
68. Stanton, D. T.; Jurs, P. C. Anal. Chem. 1989, 61, 1328.
69. Stanton, D. T.; Jurs, P. C. Anal. Chem. 1990, 62, 2323.
70. Whalen-Pedersen, E. K.; Jurs, P. C. Anal. Chem. 1981, 53, 2184.
71. Georgakopoulos, C. G.; Kiburis, J. C.; Jurs, P. C. Anal. Chem. 1991, 63, 2021.
72. Georgakopoulos, C. G.; Tsika, O. G.; Kiburis, J. C.; Jurs, P. C. Anal. Chem. 1991, 63, 2025.
73. Katritzky, A. R.; Ignatchenko, E. S.; Barcock, R. A.; Lobanov, V. S.; Karelson, M. Anal. Chem. 1994, 66 (11), 1799.
74. Katritzky, A. R.; Chen, K.; Maran, U.; Carlson, D. A. Anal. Chem. 2000, 72 (1), 101.
75. Fitch, W. L.; McGregor, M.; Katritzky, A. R.; Lomaka, A.; Petrukhin, R.; Karelson, M. J. Chem. Inf. Comput. Sci. 2002, 42 (4), 830.
76. Katritzky, A. R.; Petrukhin, R.; Perumal, S.; Karelson, M.; Prakash, I.; Desai, N. Croat. Chem. Acta 2002, 75 (2), 475.
77. Katritzky, A. R.; Tatham, D. B.; Maran, U. J. Chem. Inf. Comput. Sci. 2001, 41 (5), 1162.
78. Katritzky, A. R.; Oliferenko, P.; Oliferenko, A.; Lomaka, A.; Karelson, M. J. Phys. Org. Chem. 2003, 16 (10), 811.