Application of Neural Networks to Modeling and Estimating Temperature-Dependent Liquid Viscosity of Organic Compounds

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 3, 2001, Pages 776-790

  Suzuki, Takahiro ^a   Ebert, Ralf Uwe ^b   Schüürmann, Gerrit ^b  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; BACKPROPAGATION; CORRELATION METHODS; DATABASE SYSTEMS; HALOGEN ELEMENTS; MAGNETIC SUSCEPTIBILITY; NEURAL NETWORKS; PHENOLS; VISCOSITY;

COHESIVE ENERGY;

AMINES;

EID: 0035353673     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000154y     Document Type: Article

References (27)

1. Dearden, J. C. Applications of Quantitative Structure - Property Relationships to Pharmaceutics. Chemom. Int. Lab. Sys. 1994, 24, 77- 87.
2. Monnery, W. D.; Svreck, W. Y.; Mehrotra, A. K. Viscosity: A Critical Review of Practical Predictive and Correlative Methods. Can. J. Chem. Eng. 1995, 73, 3-40.
3. Suzuki, T.; Ohtaguchi, K.; Koide, K.; Computer-Assisted Approach to Develop a New Prediction Method of Liquid Viscosity of Organic Compounds. Comput. Chem. Eng. 1996, 20, 161-173.
4. Suzuki, T.; Ebert, R.-U.; Schüürmann, G.; Development of Both Linear and Nonlinear Methods to Predict the Liquid Viscosity at 20 °C of Organic Compounds. J. Chem. Inf. Comput. Sci. 1997, 37, 1122-1128.
5. Ivanciuc, O.; Ivanciuc, T.; Filip, P. A.; Cabrol-Bass, D. Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure - Property Model. J. Chem. Inf. Comput. Sci. 1999, 39, 515- 524.
6. Katritzky, A. R.; Chen, K., Wang, Y.; Karelson, M.; Lucic, B.; Trinajstic, N.; Suzuki, T.; Schüürmann, G. Prediction of Liquid Viscosity of Organic Compounds by a Quantitative Structure - Property Relationship. J. Phys. Org. Chem. 2000, 13, 80-86.
7. Lewis, W. K.; Squires, L. The Structure of Liquids and the Mechanism of Viscosity. Refiner Nat. Gasoline Manuf. 1934, 13, 448.
8. Reid, R. C.; Pransnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed.; McGraw-Hill: New York, 1987.
9. Brush, S. G. Theories of Liquid Viscosity, Chem. Rev. 1962, 62, 513- 548.
10. Reinhard, M.; Drefahl, A. Handbook for Estimating Physicochemical Properties of Organic Compounds; John Wiley: New York, 1999; Chapter 6.
11. van Velzen, D.; Cardozo, R. L.; Langenkamp, H. A Liquid Viscosity Temperature-Chemical Constitution Relation for Organic Compounds. Ind. Eng. Chem. Fundam. 1972, 11, 20-25.
12. Joback, K. G.; Reid, R. C. Estimation of Pure-Component Properties from Group-Contributions, Chem. Eng. Comm. 1987, 57, 233-243.
13. CRC Handbook of Chemistry and Physics, 69th ed.; Weast, R. C., Ed.; CRC: Boca Raton, FL, 1988-1989.
14. Lange's Handhook of Chemistry, 13th ed.; Dean, J. A., Ed.; McGraw- Hill: New York, 1985.
15. Dean, J. A. Handbook of Organic Chemistry; McGraw-Hill: New York, 1987.
16. Pachaiyappan, V.; Ibrahim, S. H.; Kuloor, N. R. Simple Correlation for Determining Viscosity of Organic Liquids. Chem. Eng. 1967, 74, 193-196.
17. Knapstad, B.; Skjølsvik, P. A.; Øye, H. A. Viscosity of Pure Hydrocarbons. J. Chem. Eng. Data 1989, 34, 37-43.
18. Lyman, W. J.; Reehl, W. F.; Rosenblatt, D. H. Handbook of Chemical Property Estimation Methods; McGraw-Hill: New York, 1982.
19. Van Krevelen, D. W. Properties of Polymers; Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions, 3rd ed.: Elsevier: Amsterdam, 1990.
20. Riggio, R.; Martinez, H. E.; Espindola, J. A.; Ramos, J. F. Viscosities, Densities, and Refractive Indexes of Mixtures of Methyl Isobutyl Ketone-Isobutyl Alcohol. J. Chem. Eng. Data 1984, 29, 11-13.
21. Yaws, C. L.; Lin, X.; Bu, L. Calculate Viscosities for 355 Liquids: Use the Temperature as a Starting Point. Chem. Eng. 1994, April, 119-128.
22. Fedors, R. F. A Method for Estimating both the Solubility Parameters and Molar Volumes of Liquids. Polmer Engng. Sci. 1974, 14, 147- 154.
23. Thomas, L. H. The Dependence of the Viscosities of Liquids on Reduced Temperature, and a Relation between Viscosity, Density, and Chemical Constitution. J. Chem. Soc. 1946, 573-579.
24. Oriick, C. Estimation of Viscosity of Organic Compounds. M.S. Thesis, Department of Chemical Engineering, Oklahoma State University, Stillwater, OK, 1973.
25. Morris, P. S. Estimation of Liquid Viscosity from Structure. M.S. Thesis, Department of Chemical Engineering, Polytechnic Institute of Brooklyn, Brooklyn, NY, 1964.
26. Przezdziecki, J. W.; Sridhar, T. Prediction of Liquid Viscosities, AIChE J. 1985, 31, 333-335.
27. Schüürmann, G.; Kühne, R.; Kleint, F.; Ebert, R.-U.; Rothenbacher, C.; Herth, P. A Software System for Automatic Chemical Property Estimation from Molecular Structure. In Quantitative Structure Activity Relationships in Environmental Sciences - VII; Chen, F., Schüürmann, G., Eds.; SET AC Press: Pensacola FL, 1997; Chapter 7, pp 93-114.