Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI
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...
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MDPI AG
2024-10-01
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| Series: | AppliedChem |
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| Online Access: | https://www.mdpi.com/2673-9623/4/4/21 |
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| author | Robert J. Meier Paul R. Rablen |
| author_facet | Robert J. Meier Paul R. Rablen |
| author_sort | Robert J. Meier |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-79f25d962de14eb9bca3b811b488983a |
| institution | Kabale University |
| issn | 2673-9623 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | AppliedChem |
| spelling | doaj-art-79f25d962de14eb9bca3b811b488983a2024-12-27T14:07:06ZengMDPI AGAppliedChem2673-96232024-10-014433335210.3390/appliedchem4040021Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VIRobert J. Meier0Paul R. Rablen1Pro-Deo Consultant, 52525 Heinsberg, North-Rhine Westphalia, GermanyDepartment of Chemistry and Biochemistry, Swarthmore College, Swarthmore, PA 19081, USAIn 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.https://www.mdpi.com/2673-9623/4/4/21enthalpy of formationreaction enthalpythermodynamicsprocess designphysicochemical property predictiongroup contribution method |
| spellingShingle | Robert J. Meier Paul R. Rablen Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI AppliedChem enthalpy of formation reaction enthalpy thermodynamics process design physicochemical property prediction group contribution method |
| title | Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI |
| title_full | Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI |
| title_fullStr | Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI |
| title_full_unstemmed | Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI |
| title_short | Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part VI |
| title_sort | group contribution revisited the enthalpy of formation of organic compounds with chemical accuracy part vi |
| topic | enthalpy of formation reaction enthalpy thermodynamics process design physicochemical property prediction group contribution method |
| url | https://www.mdpi.com/2673-9623/4/4/21 |
| work_keys_str_mv | AT robertjmeier groupcontributionrevisitedtheenthalpyofformationoforganiccompoundswithchemicalaccuracypartvi AT paulrrablen groupcontributionrevisitedtheenthalpyofformationoforganiccompoundswithchemicalaccuracypartvi |