Linear Solvation Energy Relationships: An Improved Equation for Correlation and Prediction of Aqueous Solubilities of Aromatic Solutes Including Polycyclic Aromatic Hydrocarbons and Polychlorinated Biphenyls

2007 ◽  
pp. 295-317 ◽  
Author(s):  
Mortimer J. Kamlet
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polychlorinated Biphenyls ◽  
Aromatic Hydrocarbons ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Polycyclic Aromatic ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Aqueous Solubilities ◽  
Linear Solvation

Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

1999 ◽  
Vol 64 (11) ◽  
pp. 1727-1747 ◽  
Author(s):  
George R. Famini ◽  
Dalia Benyamin ◽  
Christina Kim ◽  
Rattiporn Veerawat ◽  
Leland Y. Wilson
Keyword(s):  
Correlation Analysis ◽  
Distribution Coefficient ◽  
Water Distribution ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Linear Solvation Energy Relationship ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Water Equilibrium ◽  
Linear Solvation

Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content.

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