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.
Highlights
The chemistry of sulfuric acid is of practical importance to industry [1], as well as to atmospheric sciences and astronomy
The reactivity of a molecule in sulfuric acid may be calculated exactly when the molecule’s pKa is known, and the reaction mechanism is known. These properties are rarely known unless the kinetics have already been experimentally measured for the compound of interest or a compound that is structurally closely related
The dataset presented in this paper provides a set of kinetic examples for such reactivity estimation and modeling from literature data and an extrapolated set of kinetic parameters based on the experimentally derived examples
Summary
The chemistry of sulfuric acid is of practical importance to industry [1], as well as to atmospheric sciences and astronomy. The reactivity of a molecule in sulfuric acid may be calculated exactly when the molecule’s pKa is known (and so its ionization state in the acid of different concentrations is known), and the reaction mechanism is known (reviewed in [1,2,3,4]) These properties are rarely known unless the kinetics have already been experimentally measured for the compound of interest or a compound that is structurally closely related. We compiled data on the reaction kinetics for 589 reactions in concentrated sulfuric acid from 262 literature sources and converted them to a dataset in a unified system of units. Literature searches were both from citationstoinabdoaotkasseatnind apuapneifirsedonsyssutelfmuroicf uacniidts.chLeitmeriasttruyreasnedarbcyheksewyweroerbdo. This widely used notation allows coding of molecular topology as text
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