Quantitative prediction of K values
IntroductionFragment modelssp-LFERspp-LFERsComparison of the various methodsPredictive models based on molecular structureCritical remarks on approaches from chemical engineering
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Question 1 Question 2 Answer Question 3
ProblemsQuestion 3
Use the data from the table Kaw_increment.doc to calculate the air/water partition coefficients of:
(i) toluene, chlorobenzene, benzaldehyde and nitrobenzene starting from benzene whose experimental log Kair/water is -0.63 (L/L) at 25°C
Compound |
Increment method |
Experimental data |
benzene |
not applicable |
-0.63 |
toluene |
|
-0.65 |
chlorobenzene |
|
-0.82 |
benzaldehyde |
|
-2.95 |
nitrobenzene |
|
-3.02 |
(ii) and of 2-nitrophenol, 4-nitrophenol, 2-chlorophenol and 4-chlorophenol, starting from phenol whose experimental log Kair/water is -4.85 (L/L) at 25°C.
Compare the results with the experimental values.
Compound |
Increment method |
Experimental data |
phenol |
not applicable |
-4.85 |
2-nitrophenol |
|
-3.36 |
4-nitrophenol |
|
-7.81 |
2-chlorophenol |
|
-3.34 |
4-chlorophenol |
|
-5.16 |
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