Quantitative prediction of K values

Introduction

Fragment models
sp-LFERs
pp-LFERs
Comparison of the various methods
Predictive models based on molecular structure

Critical remarks on approaches from chemical engineering

Selftest
     Question 1
     Question 2
           Answer
     Question 3
Problems

Question 1

Fragment models (textbook V.1) are based on the assumption that a specific molecular fragment (e.g. -CH2 or -OH) always contributes the same incremental value to the logarithm of a specific partition constant, no matter in which molecular surrounding they occur.

Find examples for and against this assumption in the data of file Kaw.xls for the following molecular increments: -OH, -Cl and -CH2.

 

Download this page as a pdf