The Enthalpy Of Formation Of Acetylenes And Aromatic Nitro Compounds For A Group Contribution Method With “Chemical Accuracy”

Abstract

In this paper we provide the Group Contribution parameters for acetylenes and aromatic nitro compounds fitting with a recently developed Group Contribution method with chemical accuracy (1 kcal/mol) for the heat of formation of organics. These additional parameters widen the applicability of the Group Contribution method. We also provide further G4 quantum calculated values as reference when no experimental data are available and compare to previously reported G4 data