A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules
The thermodynamic properties of a substance are key to predicting its behavior in physical and chemical systems. Specifically, the enthalpy of formation and entropy of a substance can be used to predict whether reactions involving that substance will proceed spontaneously under conditions of constan...
| Main Authors: | , , , |
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| Format: | Article |
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MDPI AG
2022
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| Online Access: | https://hdl.handle.net/1721.1/141364.2 |
| _version_ | 1811095556682940416 |
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| author | Bains, William Petkowski, Janusz Jurand Zhan, Zhuchang Seager, Sara |
| author2 | Massachusetts Institute of Technology. Department of Earth, Atmospheric, and Planetary Sciences |
| author_facet | Massachusetts Institute of Technology. Department of Earth, Atmospheric, and Planetary Sciences Bains, William Petkowski, Janusz Jurand Zhan, Zhuchang Seager, Sara |
| author_sort | Bains, William |
| collection | MIT |
| description | The thermodynamic properties of a substance are key to predicting its behavior in physical and chemical systems. Specifically, the enthalpy of formation and entropy of a substance can be used to predict whether reactions involving that substance will proceed spontaneously under conditions of constant temperature and pressure, and if they do, what the heat and work yield of those reactions would be. Prediction of enthalpy and entropy of substances is therefore of value for substances for which those parameters have not been experimentally measured. We developed a database of 2869 experimental values of enthalpy of formation and 1403 values for entropy for substances composed of stable small molecules, derived from the literature. We developed a model for predicting enthalpy of formation and entropy from semiempirical quantum mechanical calculations of energy and atom counts, and applied the model to a comprehensive database of 16,417 small molecules. The database of small-molecule thermodynamic properties will be useful for predicting the outcome of any process that might involve the generation or destruction of volatile products, such as atmospheric chemistry, volcanism, or waste pyrolysis. Additionally, the collected experimental thermodynamic values will be of value to others developing models to predict enthalpy and entropy. |
| first_indexed | 2024-09-23T16:19:25Z |
| format | Article |
| id | mit-1721.1/141364.2 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T16:19:25Z |
| publishDate | 2022 |
| publisher | MDPI AG |
| record_format | dspace |
| spelling | mit-1721.1/141364.22024-04-19T19:44:50Z A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules Bains, William Petkowski, Janusz Jurand Zhan, Zhuchang Seager, Sara Massachusetts Institute of Technology. Department of Earth, Atmospheric, and Planetary Sciences Massachusetts Institute of Technology. Department of Physics Massachusetts Institute of Technology. Department of Aeronautics and Astronautics The thermodynamic properties of a substance are key to predicting its behavior in physical and chemical systems. Specifically, the enthalpy of formation and entropy of a substance can be used to predict whether reactions involving that substance will proceed spontaneously under conditions of constant temperature and pressure, and if they do, what the heat and work yield of those reactions would be. Prediction of enthalpy and entropy of substances is therefore of value for substances for which those parameters have not been experimentally measured. We developed a database of 2869 experimental values of enthalpy of formation and 1403 values for entropy for substances composed of stable small molecules, derived from the literature. We developed a model for predicting enthalpy of formation and entropy from semiempirical quantum mechanical calculations of energy and atom counts, and applied the model to a comprehensive database of 16,417 small molecules. The database of small-molecule thermodynamic properties will be useful for predicting the outcome of any process that might involve the generation or destruction of volatile products, such as atmospheric chemistry, volcanism, or waste pyrolysis. Additionally, the collected experimental thermodynamic values will be of value to others developing models to predict enthalpy and entropy. 2022-05-31T16:36:44Z 2022-03-24T18:56:06Z 2022-05-31T16:36:44Z 2022-03 2022-03 2022-03-24T14:46:43Z Article http://purl.org/eprint/type/JournalArticle 2306-5729 https://hdl.handle.net/1721.1/141364.2 Data 7 (3): 33 (2022) http://dx.doi.org/10.3390/data7030033 Data Creative Commons Attribution https://creativecommons.org/licenses/by/4.0/ application/octet-stream MDPI AG Multidisciplinary Digital Publishing Institute |
| spellingShingle | Bains, William Petkowski, Janusz Jurand Zhan, Zhuchang Seager, Sara A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules |
| title | A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules |
| title_full | A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules |
| title_fullStr | A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules |
| title_full_unstemmed | A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules |
| title_short | A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules |
| title_sort | data resource for prediction of gas phase thermodynamic properties of small molecules |
| url | https://hdl.handle.net/1721.1/141364.2 |
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