Pure component properties from group contribution: Hydrogen-bond basicity, hydrogen-bond acidity, Hildebrand solubility parameter, macroscopic surface tension, dipole moment, refractive index and dielectric constant

Fluid Phase Equilibria

Volumn 231, Issue 1, 2005, Pages 27-37

  Sheldon, T J ^a   Adjiman, C S ^a   Cordiner, J L ^b  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b SYNGENTA CROP PROTECTION   (United States)

Author keywords

Group contribution; Property prediction; Regression

Indexed keywords

ACIDITY; ALKALINITY; MATHEMATICAL MODELS; PARAMETER ESTIMATION; PH EFFECTS; REFRACTIVE INDEX;

DIPOLE MOMENT; HILDEBRAND SOLUBILITY; HYDROGEN-BOND BASICITY; SOLUBILITY PARAMETERS;

HYDROGEN BONDS;

ACIDITY;

EID: 17644382691     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2004.12.017     Document Type: Article

References (43)

1. L. Constantinou, and R. Gani Fluid Phase Eq. 116 1996 75 86
2. L.E.K. Achenie, R. Gani, V. Venkatasubramanian (Eds.), Computer Aided Molecular Design: Theory and Practice, Computer-aided Chemical Engineering, Elsevier, Amsterdam, 2002.
3. B.E. Poling, J.M. Prausnitz, and J.P. O'Connell The Properties of Gases and Liquids fifth ed. 2000 McGraw-Hill Education New York
4. M.H. Abraham, J.A. Platts, A. Hersey, A.J. Leo, and R.W. Taft J. Pharm. Sci. 88 1999 670 679
5. M.H. Abraham, J. Le, W.E. Acree, and P.W. Carr J. Phys. Org. Chem. 12 1999 675 680
6. J.H. Hildebrand J. Am. Chem. Soc. 51 1929 66 80
7. J.A. Riddick, W.B. Bunger, and T.K. Sakano Organic solvents: physical properties and methods of purifications Techniques of Chemistry, fourth ed. vol. II 1986 Wiley Interscience New York
8. D.J.W. Grant, and T. Higuchi Solubility behavior of organic compounds Techniques of Chemistry vol. 21 1990 Wiley Interscience New York
9. J. Li, T. Zhu, G.D. Hawkins, P. Winget, D.A. Liotard, C.J. Cramer, and D.G. Truhlar Theor. Chem. Acc. 1999 103
10. J. Li, T. Zhu, C.J. Cramer, and D.G. Truhlar J. Phys. Chem. A 104 2000 2178 2182
11. A. Fredenslund, R.L. Jones, and J.M. Prausnitz AIChE J. 21 1975 1086
12. L. Constantinou, and R. Gani AIChE J. 40 1994 1697
13. L. Constantinou, R. Gani, and J. O'Connell Fluid Phase Eq. 103 1995 11 22
14. J. Marrero, and R. Gani Fluid Phase Eq. 183-184 2001 183 208
15. P. Winget, D.M. Dolney, D.J. Giesen, C.J. Cramer, D.J. Truhlar, Minnesota Solvent Descriptor Database 1999. University of Minnesota. http://comp.chem. umn.edu/solvation/mnsddb.pdf.
16. M.H. Abraham Chem. Soc. Rev. 1993 73 83
17. R.L. Rowley, W.V. Wilding, J.L. Oscarson, N.A. Zundel, T.L. Marshall, T.E. Daubert, R.P. Danner, DIPPR Data Compilation of Pure Compound Properties, Design Institute for Physical Properties, AIChE, New York, 2002.
18. Y. Marcus The properties of solvents Wiley Series in Solution Chemistry vol. 4 1999 Wiley New York
19. R.C. Weast CRC Handbook of Chemistry and Physics 76 ed. 1995 CRC Press
20. Statistical Add-Ins for Excel, Numerical Algorithms Group, Oxford, UK, 2000. http://www.nag.co.uk.
21. J.A. Platts, D. Butina, M.H. Abraham, and A. Hersey J. Chem. Inf. Comput. Sci. 39 1999 835 845
22. G. Klopman, S. Wang, and D.M. Balthasar J. Chem. Inf. Comput. Sci. 32 1992 474 482
23. J.A. Platts Phys. Chem. Chem. Phys. 2 2000 3115 3120
24. O. Lamarche, and J.A. Platts Phys. Chem. Chem. Phys. 5 2003 677 684
25. J.A. Platts Phys. Chem. Chem. Phys. 2 2000 973 980
26. N.F. Ashton, C. McDermott, and A. Brench Handbook of Solvent Extraction 1983 Wiley New York 3-35
27. G.W. Kauffman, and P.C. Jurs J. Chem. Inf. Comput. Sci. 41 2001 408 418
28. T.A. Knotts, W.V. Wilding, J.L. Oscarson, and R.L. Rowley J. Chem. Eng. Data 46 2001 1007 1012
29. A.A. Freitas, F.H. Quina, and F.A. Carroll Langmuir 16 2000 6689 6692
30. K.C. James Solubility and Related Properties 1986 Marcel Dekker New York
31. A.L. Horvath Molecular Design Chemical Structure Generation from the Properties of Pure Organic Compounds 1992 Elsevier Amsterdam
32. P. Debye, and E. Hückel Z. Phys. 24 1923 185
33. P. Debye, and E. Hückel Z. Phys. 24 1923 305
34. L. Onsager J. Amer. Chem. Soc. 58 1936 1486 1493
35. J.G. Kirkwood J. Chem. Phys. 7 1939 911 919
36. D.M. Koenhen, and C.A. Smolders J. Appl. Polym. Sci. 19 1975 1163 1179
37. C.M. Hansen J. Paint Tech. 39 1967 104
38. K.G. Joback, Designing Molecules Possessing Desired Physical Property Values, Ph.D. thesis, Massachusetts Institute of Technology, 1989.
39. A. Buxton, Solvent Blend and Reaction Route Design for Environmental Impact Minimization, Ph.D. thesis, Imperial College London, 2002.
40. M. Cocchi, P.G.D. Benedetti, R. Seeber, L. Tassi, and A. Ulrici J. Chem. Inf. Comput. Sci. 39 1999 1190 1203
41. R.C. Schweitzer, and J.B. Morris J. Chem. Inf. Comput. Sci. 2000 1253 1261
42. A.N. Paruta, B.J. Sciarrone, and N.G. Lordi J. Pharm. Sci. 51 1962 704 705
43. R. Salem Russ. J. Phys. Chem. 1979