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A Data Resource for Sulfuric Acid Reactivity of Organic Chemicals
Name
data-06-00024.pdf
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506.99 KB
Format
Adobe PDF
Checksum (MD5)
f563ce08982f17859c9acb19318070b4
Author(s)
Bains, William
Petkowski, Janusz Jurand
Seager, Sara
Date Issued
February 25, 2021
Publisher
Multidisciplinary Digital Publishing Institute
Citation
Data 6 (3): 24 (2021)
Version
Final published version
Abstract
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.
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DOI of Published Version
http://dx.doi.org/10.3390/data6030024
