A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals
We describe a dataset of the quantitative reactivity of organic chemicals with concentrated sulfuric acid. As well as being a key industrial chemical, sulfuric acid is of environmental and planetary importance. In the absence of measured reaction kinetics, the reaction rate of a chemical with sulfur...
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| Format: | Article |
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MDPI AG
2021-02-01
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| Series: | Data |
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| Online Access: | https://www.mdpi.com/2306-5729/6/3/24 |
| _version_ | 1797395378561089536 |
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| author | William Bains Janusz Jurand Petkowski Sara Seager |
| author_facet | William Bains Janusz Jurand Petkowski Sara Seager |
| author_sort | William Bains |
| collection | DOAJ |
| description | We describe a dataset of the quantitative reactivity of organic chemicals with concentrated sulfuric acid. As well as being a key industrial chemical, sulfuric acid is of environmental and planetary importance. In the absence of measured reaction kinetics, the reaction rate of a chemical with sulfuric acid can be estimated from the reaction rate of structurally related chemicals. To allow an approximate prediction, we have collected 589 sets of kinetic data on the reaction of organic chemicals with sulfuric acid from 262 literature sources and used a functional group-based approach to build a model of how the functional groups would react in any sulfuric acid concentration from 60–100%, and between −20 °C and 100 °C. The data set provides the original reference data and kinetic measurements, parameters, intermediate computation steps, and a set of first-order rate constants for the functional groups across the range of conditions −20 °C–100 °C and 60–100% sulfuric acid. The dataset will be useful for a range of studies in chemistry and atmospheric sciences where the reaction rate of a chemical with sulfuric acid is needed but has not been measured. |
| first_indexed | 2024-03-09T00:33:37Z |
| format | Article |
| id | doaj.art-924c6b3637e14f5182ae1ec60de8cbbe |
| institution | Directory Open Access Journal |
| issn | 2306-5729 |
| language | English |
| last_indexed | 2024-03-09T00:33:37Z |
| publishDate | 2021-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Data |
| spelling | doaj.art-924c6b3637e14f5182ae1ec60de8cbbe2023-12-11T18:20:20ZengMDPI AGData2306-57292021-02-01632410.3390/data6030024A Data Resource for Sulfuric Acid Reactivity of Organic ChemicalsWilliam Bains0Janusz Jurand Petkowski1Sara Seager2Department of Earth, Atmospheric and Planetary Sciences, Massachusetts Institute of Technology, 77 Massachusetts. Avenue., Cambridge, MA 02139, USADepartment of Earth, Atmospheric and Planetary Sciences, Massachusetts Institute of Technology, 77 Massachusetts. Avenue., Cambridge, MA 02139, USADepartment of Earth, Atmospheric and Planetary Sciences, Massachusetts Institute of Technology, 77 Massachusetts. Avenue., Cambridge, MA 02139, USAWe describe a dataset of the quantitative reactivity of organic chemicals with concentrated sulfuric acid. As well as being a key industrial chemical, sulfuric acid is of environmental and planetary importance. In the absence of measured reaction kinetics, the reaction rate of a chemical with sulfuric acid can be estimated from the reaction rate of structurally related chemicals. To allow an approximate prediction, we have collected 589 sets of kinetic data on the reaction of organic chemicals with sulfuric acid from 262 literature sources and used a functional group-based approach to build a model of how the functional groups would react in any sulfuric acid concentration from 60–100%, and between −20 °C and 100 °C. The data set provides the original reference data and kinetic measurements, parameters, intermediate computation steps, and a set of first-order rate constants for the functional groups across the range of conditions −20 °C–100 °C and 60–100% sulfuric acid. The dataset will be useful for a range of studies in chemistry and atmospheric sciences where the reaction rate of a chemical with sulfuric acid is needed but has not been measured.https://www.mdpi.com/2306-5729/6/3/24kineticsreactivitysulfuric acidsulfonationsolvolysis |
| spellingShingle | William Bains Janusz Jurand Petkowski Sara Seager A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals Data kinetics reactivity sulfuric acid sulfonation solvolysis |
| title | A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals |
| title_full | A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals |
| title_fullStr | A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals |
| title_full_unstemmed | A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals |
| title_short | A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals |
| title_sort | data resource for sulfuric acid reactivity of organic chemicals |
| topic | kinetics reactivity sulfuric acid sulfonation solvolysis |
| url | https://www.mdpi.com/2306-5729/6/3/24 |
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