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Discussion papers
https://doi.org/10.5194/essd-2019-236
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/essd-2019-236
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: data description paper 17 Jan 2020

Submitted as: data description paper | 17 Jan 2020

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This preprint is currently under review for the journal ESSD.

Database for the kinetics of the gas-phase atmospheric reactions of organic compounds

Max R. McGillen1,2, William P.L. Carter3, Abdelwahid Mellouki1, John J. Orlando4, Bénédicte Picquet-Varrault5, and Timothy J. Wallington6 Max R. McGillen et al.
  • 1Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS/OSUC, 45071 Orléans Cedex 2, France
  • 2Le Studium Loire Valley Institute for Advanced Studies, Orléans, France
  • 3College of Engineering, Center for Environmental Research and Technology (CE-CERT), University of California, Riverside, CA, 92521, USA
  • 4Atmospheric Chemistry Observations and Modeling Laboratory, National Center for Atmospheric Research, Boulder, Colorado 80307, USA
  • 5Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR 7583 CNRS, Universités Paris-Est Créteil et Paris Diderot, Institut Pierre-Simon Laplace, Créteil Cedex, France
  • 6Research & Advanced Engineering, Ford Motor Company, Dearborn, MI 48121-2053, USA

Abstract. We present a digital, freely available, searchable and evaluated compilation of rate coefficients for the gas-phase reactions of organic compounds with OH, Cl and NO3 radicals and with O3 (McGillen et al., 2019). Although other compilations of much of these data exist, many are out-of-date, most have limited scope, and all are difficult to search and to load completely into a digitized form. This compilation uses results of previous reviews, though many recommendations are updated to incorporate new or omitted data or address errors, and includes recommendations on many reactions that have not been reviewed previously. The database, which incorporates over 50 years of measurements, consists of a total of 2765 recommended bimolecular rate coefficients for the reactions of 1357 organic substances with OH, 709 with Cl, 310 with O3, and 389 with NO3, and is much larger than previous compilations. A large variety of functional groups is present in this database, including naturally occurring chemicals formed in or emitted to the atmosphere and anthropogenic compounds such as halocarbons and their degradation products. Recommendations were made for rate coefficients at 298 K and, where possible, the temperature dependences over the entire range of the available data. The primary motivation behind this project has been to provide a large and thoroughly evaluated training dataset for the development of structure-activity relationships (SARs), whose reliability depends fundamentally upon the availability of high-quality experimental data. However, there are other potential applications of this work, such as research related to atmospheric lifetimes and fates of organic compounds, or modelling gas-phase reactions of organics in various environments. This database is freely accessible at https://doi.org/10.25326/36 (McGillen et al., 2019).

Max R. McGillen et al.

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Max R. McGillen et al.

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Database for the Kinetics of the Gas-Phase Atmospheric Reactions of Organic Compounds M. R. McGillen, W. P. L. Carter, A. Mellouki, J. J. Orlando, B. Picquet-Varrault, and T. J. Wallington https://doi.org/10.25326/36

Max R. McGillen et al.

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Short summary
The gas-phase reactions of organic compounds in the atmosphere are a crucial step in the degradation of anthropogenic and biogenic emissions and the formation of secondary pollutants. This work is an attempt to produce a dataset that is as comprehensive as possible regarding the multitude of chemicals that react in the atmosphere. We find that we are able to make substantial improvements upon previous compendia, and that this progress will help improve our understanding of atmospheric chemistry.
The gas-phase reactions of organic compounds in the atmosphere are a crucial step in the...
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