Prediction of 1-octanol-water partition coefficient and infinite dilution activity coefficient in water from the PR + COSMOSAC model

Fluid Phase Equilibria

Volumn 285, Issue 1-2, 2009, Pages 8-14

  Hsieh, Chieh Ming ^a   Lin, Shiang Tai ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

COSMO SAC; Infinite dilution activity coefficient; Octanol water partition coefficient; Peng Robinson equations of state; Solvation free energy

Indexed keywords

COSMO-SAC; INFINITE DILUTION ACTIVITY COEFFICIENT; OCTANOL-WATER PARTITION COEFFICIENT; PENG-ROBINSON EQUATIONS OF STATE; SOLVATION FREE ENERGY;

AMINES; BINARY MIXTURES; DILUTION; EQUATIONS OF STATE; FREE ENERGY; PHASE EQUILIBRIA; PRESSURE EFFECTS; SOLVATION;

ACTIVITY COEFFICIENTS;

EID: 70049101503     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.06.009     Document Type: Article

References (54)

1. Mackay D., Shiu W.Y., and Ma K.C. Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals (1992-1995), Lewis, Chelsea, MA
2. Mackay D. Multimedia Environmental Models: The Fugacity Approach (1991), Lewis, Chelsea, MA
3. Sandler S.I. Fluid Phase Equilibria 116 (1996) 343
4. http://encarta.msn.com/encyclopedia_761573235_3/chemical_reaction.html
5. Lin S.T., and Sandler S.I. Industrial & Engineering Chemistry Research 38 (1999) 4081
6. Marrero J., and Gani R. Industrial & Engineering Chemistry Research 41 (2002) 6623
7. Zhang S.J., Hiaki T., Hongo M., and Kojima K. Fluid Phase Equilibria 144 (1998) 97
8. Lin S.T., and Sandler S.I. AIChE Journal 45 (1999) 2606
9. Zhou W., Zhai Z.C., Wang Z.Y., and Wang L.S. Journal of Molecular Structure-Theochem 755 (2005) 137
10. Ribeiro F.A.D., and Ferreira M.M.C. Journal of Molecular Structure-Theochem 663 (2003) 109
11. Giralt F., Espinosa G., Arenas A., Ferre-Gine J., Amat L., Girones X., Carbo-Dorca R., and Cohen Y. AIChE Journal 50 (2004) 1315
12. Tetko I.V., Tanchuk V.Y., and Villa A.E.P. Journal of Chemical Information and Computer Sciences 41 (2001) 1407
13. Mitchell B.E., and Jurs P.C. Journal of Chemical Information and Computer Sciences 38 (1998) 200
14. Sandler S.I., Lin S.T., and Sum A.K. Fluid Phase Equilibria 194 (2002) 61
15. Wong D.S.H., Orbey H., and Sandler S.I. Industrial & Engineering Chemistry Research 31 (1992) 2033
16. Wong D.S.H., and Sandler S.I. AIChE Journal 38 (1992) 671
17. Orbey H., and Sandler S.I. Fluid Phase Equilibria 121 (1996) 67
18. Li J.D., Fischer K., and Gmehling J. Fluid Phase Equilibria 143 (1998) 71
19. Ahlers J., and Gmehling J. Industrial & Engineering Chemistry Research 41 (2002) 3489
20. Lee M.T., and Lin S.T. Fluid Phase Equilibria 254 (2007) 28
21. Diedrichs A., Rarey J., and Gmehling J. Fluid Phase Equilibria 248 (2006) 56
22. Lin H., Duan Y.Y., and Min Q. Fluid Phase Equilibria 254 (2007) 75
23. Miqueu C., Mendiboure B., Graciaa A., and Lachaise J. Industrial & Engineering Chemistry Research 44 (2005) 3321
24. Cornelisse P.M.W., Peters C.J., and Arons J.D. Fluid Phase Equilibria 82 (1993) 119
25. Lin C.F., Hsieh H.M., and Lee L.S. Journal of the Chinese Institute of Chemical Engineers 38 (2007) 1
26. Lee L.S., and Lee Y.S. Fluid Phase Equilibria 181 (2001) 47
27. Lin S.T., and Sandler S.I. Industrial & Engineering Chemistry Research 41 (2002) 899
28. Lin S.T., Chang J., Wang S., Goddard W.A., and Sandler S.I. Journal of Physical Chemistry A 108 (2004) 7429
29. Hsieh C.M., and Lin S.T. Industrial & Engineering Chemistry Research 48 (2009) 3197
30. Hsieh C.M., and Lin S.T. AIChE Journal 54 (2008) 2174
31. Ben-Naim A. Solvation Thermodynamics (1987), Plenum Press, New York
32. Lin S.T., Hsieh C.M., and Lee M.T. Journal of the Chinese Institute of Chemical Engineers 38 (2007) 467
33. Lin S.T. Fluid Phase Equilibria 245 (2006) 185
34. Peng D., and Robinson D.B. Industrial & Engineering Chemistry Fundamentals 15 (1976) 59
35. Klamt A., and Schuurmann G. Journal of the Chemical Society-Perkin Transactions 2 (1993) 799
36. Lin S.T., and Sandler S.I. Industrial & Engineering Chemistry Research 43 (2004) 1322
37. Sandler S.I. Chemical and Engineering Thermodynamics. 3rd ed. (1999), John Wiley & Sons, New York
38. Mullins E., Oldland R., Liu Y.A., Wang S., Sandler S.I., Chen C.C., Zwolak M., and Seavey K.C. Industrial & Engineering Chemistry Research 45 (2006) 4389
39. http://www.design.che.vt.edu/VT-Databases.html
40. Suzuki T., and Kudo Y. Journal of Computer-Aided Molecular Design 4 (1990) 155
41. Sangster J. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry (1997), Wiley and Sons, New York
42. Isnard P., and Lambert S. Chemosphere 18 (1989) 1837
43. ClogP for Windows V2.0.0b, Biobyte Corp., Claremont, CA, 1997.
44. Kamlet M.J., Doherty R.M., Abraham M.H., Marcus Y., and Taft R.W. Journal of Physical Chemistry 92 (1988) 5244
45. Tiegs D., Gmehling J., Medina A., Soares M., Bastos J., Alessi P., and Kicic I. Activity Coefficients at Infinite Dilution (1986), DECHEMA, Frankfurt
46. Hait M.J., Liotta C.L., Eckert C.A., Bergmann D.L., Karachewski A.M., Dallas A.J., Eikens D.I., Li J.J.J., Carr P.W., Poe R.B., and Rutan S.C. Industrial & Engineering Chemistry Research 32 (1993) 2905
47. Kojima K., Zhang S.J., and Hiaki T. Fluid Phase Equilibria 131 (1997) 145
48. Mackay D., and Shiu W.Y. Journal of Physical and Chemical Reference Data 10 (1981) 1175
49. Meylan W.M., and Howard P.H. Environmental Toxicology and Chemistry 10 (1991) 1283
50. Yaws C., Yang H.C., and Xiang P. Chemical Engineering 98 (1991) 179
51. Butler J.A.V., Thomson D.W., and Maclennan W.H. Journal of the Chemical Society (1933) 674
52. Kinoshita K., Ishikawa H., and Shinoda K. Bulletin of the Chemical Society of Japan 31 (1958) 1081
53. Sørensen J.M., and Arlt W. Liquid-liquid Equilibrium Data Collection (1979), Dechema, Frankfurt
54. Zhuravleva I.K., Zhuravlev E.F., and Lomakina N.G. Zhurnal Fizicheskoi Khimii 51 (1977) 1700