The mobile order solubility equation applied to polyfunctional molecules: The non-hydroxysteroids in aqueous and non aqueous solvents

1997 ◽  
Vol 157 (2) ◽  
pp. 219-232 ◽  
Author(s):  
P. Ruelle ◽  
A. Farina-Cuendet ◽  
U.W. Kesselring
Keyword(s):  
Solubility Equation ◽  
Mobile Order

Solubility of the pesticide diuron in organic nonelectrolyte solvents. Comparison of observed vs. predicted values based upon Mobile Order theory

2000 ◽  
Vol 78 (2) ◽  
pp. 184-190 ◽  
Author(s):  
Karina M De Fina ◽  
Tina L Sharp ◽  
Michael A Spurgin ◽  
Ivette Chuca ◽  
William E Acree, Jr. ◽  
...  
Keyword(s):  
Order Theory ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Mobile Order Theory ◽  
Dimethyl Urea ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Alcohol Solvents ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for diuron (also called 3-(3,4-dichlorophenyl)-1,1-dimethyl urea) dissolved in 49 different organic nonelectrolyte solvents containing ether-, chloro-, hydroxy-, ester-, methyl-, and tert-butyl-functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 28 nonalcoholic solvents for which predictions could be made computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 60.1%. Diuron solubilities in the alcohol solvents are used to calculate stability constants for presumed solute-solvent hydrogen bonds that are believed to occur in solution.Key words: pesticide, diuron solubilities, organic nonelectrolyte solvents, solubility predictions.

Thermodynamics of Mobile Order Theory. Part 4. Comparison of Experimental and Predicted Solubilities for Trans-Stilbene

2000 ◽  
Vol 38 (3) ◽  
pp. 333-343 ◽  
Author(s):  
Lindsay E. Roy ◽  
Carmen E. Hernández ◽  
Karina M. De Fina ◽  
William E. Acree
Keyword(s):  
Order Theory ◽  
Trans Stilbene ◽  
Mobile Order Theory ◽  
Mobile Order

Bond Localization Energy. I. Definition, Methods of Computation, and Relation to Bond Order

1949 ◽  
Vol 2 (4) ◽  
pp. 564
Author(s):  
RD Brown
Keyword(s):  
Bond Order ◽  
Theoretical Discussion ◽  
Localization Energy ◽  
Resonance Energies ◽  
The Relationship ◽  
Bond Localization ◽  
Activated Complex ◽  
Mobile Order

A new quantity-the bond localization energy-which has some advantages in the theoretical discussion of the chemical reactivities of various bonds, is introduced. Its relationship to the activated complex is indicated. It is shown to be expressible in terms of the resonance energies of certain molecules related to the molecule being considered. The various methods available for computing resonance energies by the LCAO method are outlined and some of these are used to derive numerical values for the localization energies of particular bonds. The relationship between bond localization energy and mobile order is investigated, and the significance of the relations thus found is indicated.

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