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

Authors

R. J. Meier
Paul R. Rablen, Swarthmore CollegeFollow

Document Type

Article

Publication Date

3-2026

Published In

AppliedChem

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.

Keywords

enthalpy of formation, reaction enthalpy, thermodynamics, process design, physicochemical property prediction, group contribution method, chemical accuracy, G4 quantum chemistry

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Comments

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Recommended Citation

R. J. Meier and Paul R. Rablen. (2026). "The Enthalpy Of Formation Of Acetylenes And Aromatic Nitro Compounds For A Group Contribution Method With “Chemical Accuracy”". AppliedChem. Volume 6, Issue 1. DOI: 10.3390/appliedchem6010005
https://works.swarthmore.edu/fac-chemistry/308