ChemInform Abstract: Linear Solvation Energy Relationships. Part 39. A Multiple Substituent Parameter Equation for β-Values (Hydrogen-Bond Acceptor Basicities) of XYZP=O Compounds.

ChemInform ◽  
1988 ◽  
Vol 19 (40) ◽  
Author(s):  
R. W. TAFT ◽  
W. J. SHUELY ◽  
R. M. DOHERTY ◽  
M. J. KAMLET
Keyword(s):  
Hydrogen Bond ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Hydrogen Bond Acceptor ◽  
Parameter Equation ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
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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