Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”
Pro-Deo Consultant, 52525 Heinsberg, North-Rhine Westphalia, Germany
Academic Editor: Andrew S. Paluch
ChemEngineering 2021, 5(2), 24; https://doi.org/10.3390/chemengineering5020024
Received: 19 February 2021
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Revised: 15 April 2021
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Accepted: 28 April 2021
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Published: 11 May 2021
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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Keywords:
enthalpy of formation; thermodynamics; molecular modeling; group contribution method; quantum mechanical method; chemical accuracy; process design
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MDPI and ACS Style
Meier, R.J. Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”. ChemEngineering 2021, 5, 24. https://doi.org/10.3390/chemengineering5020024
AMA Style
Meier RJ. Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”. ChemEngineering. 2021; 5(2):24. https://doi.org/10.3390/chemengineering5020024
Chicago/Turabian StyleMeier, Robert J. 2021. "Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”" ChemEngineering 5, no. 2: 24. https://doi.org/10.3390/chemengineering5020024
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