Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI by Robert J. Meier & Paul R. Rablen

Author:Robert J. Meier & Paul R. Rablen
Format: pdf
Tags: In this paper we provide the reader with a ready to use Group Contribution (GC) method for the heat of formation (gaseous state) of organics in the form of an Excel spreadsheet with all data, enabling further predictions, and an accompanying manual on how to use the GC model for predicting the heat of formation for organics. In addition, in order to widen the applicability of the method whilst retaining chemical accuracy compared to our previous publications on this topic, we include further chemical groups including acetals, benzyl ethers, bicyclic hydrocarbons, alkanediols and glycerol, polycyclic aromatic hydrocarbons, aromatic fluoro compounds, and finally several species which we include to illustrate how the GC model can be successfully applied to species we did not consider during the parameterization of the GC model parameters., enthalpy of formation; reaction enthalpy; thermodynamics; process design; physicochemical property prediction; group contribution method; chemical accuracy; G4 quantum chemistry


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