Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach J. Chem. Inf. Comput. Sci. 41, 439−455 (2001)

2001 ◽  
Vol 41 (4) ◽  
pp. 1096-1097
Author(s):  
Gilles Klopman ◽  
Hao Zhu
Keyword(s):  
Organic Molecules ◽  
Aqueous Solubility ◽  
Group Contribution

scholarly journals Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”

2021 ◽  
Vol 5 (2) ◽  
pp. 24
Author(s):  
Robert J. Meier
Keyword(s):  
Process Design ◽  
Organic Molecules ◽  
Optimal Parameter ◽  
Heat Of Formation ◽  
Group Contribution ◽  
Data Set ◽  
Additional Group ◽  
Chemical Knowledge ◽  
Parameter Values ◽  
The Enthalpy Of Formation

Group contribution (GC) methods to predict thermochemical properties are of eminent importance to process design. Compared to previous works, we present an improved group contribution parametrization for the heat of formation of organic molecules exhibiting chemical accuracy, i.e., a maximum 1 kcal/mol (4.2 kJ/mol) difference between the experiment and model, while, at the same time, minimizing the number of parameters. The latter is extremely important as too many parameters lead to overfitting and, therewith, to more or less serious incorrect predictions for molecules that were not within the data set used for parametrization. Moreover, it was found to be important to explicitly account for common chemical knowledge, e.g., geminal effects or ring strain. The group-related parameters were determined step-wise: first, alkanes only, and then only one additional group in the next class of molecules. This ensures unique and optimal parameter values for each chemical group. All data will be made available, enabling other researchers to extend the set to other classes of molecules.

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