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

Group contribution (GC) methods to predict thermochemical properties are eminently important process design. We report on a GC parametrization for the heat of formation organic molecules exhibiting chemical accuracy, i.e., maximum 1 kcal/mol (4.2 kJ/mol) difference between experimental and model values, whilst having minimum number parameters avoid overfitting. an extension recent findings chloro-alkanes, fluoro-hydrocarbons, benzylhalides, nitro-alkanes, acetals. Compared existing literature, we obtained superior with exceptions when inherent assumption linearity additivity is not valid. Moreover, have reliable method only low absolute average deviation as reported in most publications, accepted no or exceptionally few outliers. The example 1,3-dioxolane acetals revealed that by adopting appropriate size group representing acetal leads showing good accuracy. overall conclusion three papers this topic it feasible achieve accuracy using high-quality data judicious definition groups. Despite being old, present work shows substantial necessary increase performance can still be achieved.