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

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