SAR database

Database for the Kinetics of the Gas-Phase Atmospheric Reactions of Organic Compounds

Compilation of recommended rate constants for reactions of volatile organic compounds with OH radicals, ozone, NO3 radicals and Cl atoms under atmospheric conditions

by

M. R. McGillen, W. P. L. Carter, A. Mellouki, J. J. Orlando, B. Picquet-Varrault, and T. J. Wallington
(contributor information)

current Version: 3.1.0 

Version Date: June 23, 2023

Website updated by Bénédicte Picquet-Varrault on September 24, 2024

Summary

This database is a freely available, digital and searchable compilation of evaluated rate constants of gas-phase reactions of organic compounds with OH, Cl, and NO3 radicals and with O3 at atmospheric pressure. This includes recommendations for rate constants at 298K and their temperature dependences where sufficient data are available. The current size of the compilation is summarized below. This page gives links to this database and its available documentation.

Potential Applications

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. Other potential applications include analysis of laboratory data, assessment of atmospheric lifetimes and fates of organic compounds, developing chemical mechanisms, and modeling gas-phase reactions of organics in various environments.

Data Access

Database Files and Documentation

  • This work is described by McGillen, M. R., W. P. L. Carter, A. Mellouki, J. J. Orlando, B. Picquet-Varrault, and T. J. Wallington (2020): ‘Database for the kinetics of the gas-phase atmospheric reactions of organic compounds,’ Earth Syst. Sci. Data, 12, 1203–1216, https://doi.org/10.5194/essd-12-1203-2020
  • The database was updated to version 3.1.0 on June 23, 2023 taking account of data published since the first version was made available. Rate constants for ~50 additional reactions are included, as well as updates for some reactions previously in the database.
  • AtmVOCkin-3.1.0.xls (dated June 23, 2023): Master database file. Contains macros to search the database and output selected results. Documented internally and in the supplementary information manual.
  • AtmVOCkin.pdf (dated April 2, 2020): Supplementary Information for the database. Describes the structure of the data in KIN-VOC.xls and how to use its macros to search and get information from the database. Also gives information on how the database was assembled.

Database Size

Types of compounds or recommendationsCompounds with rate constant recommendations
OHO3NO3Cl
Hydrocarbons242134138104
Oxygenates491128189267
Organic nitrates or nitro compounds958247
Halogenated hydrocarbons2063130120
Halogenated oxygenates154–2143
Amines8261212
Other types of compounds9452040
T=298K rate constant recommendations1364312393733
T=298K and temperature dependences5506045154
Temperature dependence only for T>298K72–1

Contributors

  • Max R. McGillen, Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS/OSUC, Orléans, France. max.mcgillen@gmail.com. Project leader and contributor. Contact person for inquires about the database.
  • William P. L. Carter, University of California at Riverside, carter@cert.ucr.edu, Database manager and contributor. Contact person for issues with the database file.
  • Wahid Mellouki, University of Orleans, France. mellouki@cnrs-orleans.fr. Contributor.
  • John J. Orlando, Atmospheric Chemistry Observations and Modeling Laboratory, National Center for Atmospheric Research, orlando@ucar.edu. Contributor.
  • Bénédicte Picquet-Varrault, LISA, UMR CNRS 7583, Université Paris-Est Créteil, Université de Paris, France. benedicte.picquet-varrault@lisa.u-pec.fr. Contributor. Contact person for issues with the web site
  • Timothy J. Wallington, Ford Motor Co. twalling@ford.com, contributor.

How to Cite

  • Please cite as: McGillen, M. R., W. P. L. Carter, A. Mellouki, J. J. Orlando, B. Picquet-Varrault, and T. J. Wallington (2020): ‘Database for the kinetics of the gas-phase atmospheric reactions of organic compounds,’ Earth Syst. Sci. Data, 12, 1203–1216, https://doi.org/10.5194/essd-12-1203-2020.
  • If you use this database in your work, please also give the DOI for the version that you use. The current version is 3.1.0 and the DOI for this version is https://doi.org/10.25326/abq8-f406
  • If you used an earlier version in your work, please use the DOI assigned to that version, which is given on the Downloads Page, where the earlier versions are also available.

Contact Information

  • We welcome suggestions and comments on our database, and will be glad to answer any questions. We are also maintaining an email list for those who want to be informed if new versions are available. Please contact Max McGillen for information and to be added to our email list.

Data Policy

  • This database is freely available for non-commercial use. Use of this database implies agreement with this data policy.
  • The database should be cited as indicated above if used in any published work.
  • Users of this database must not redistribute these data to third parties without written permission of the contributors (see contact information above).
  • Users are free to copy, distribute, transmit, and adapt the data sets as long as they give credit to the original authors as indicated above. This is equivalent to the Creative Commons Attribution License.
  • The contents of this database and its associated documentation are solely the responsibility of the authors. While they are believed to contain correct information, no express or implied warranty is made for their accuracy, completeness, or usefulness.
  • Users are encouraged to distribute links to the https://data.eurochamp.org/sar-database web site, where the latest version of the database and associated documentation will always be available.

Acknowledgements

  • Partial support for administration of this project was provided by Coordinating Research Council (CRC) through contract A-108.
  • Max McGillen thanks the CRC contract and also Le Studium for their support over part of this project.
  • Bill Carter thanks the CRC contract and also the University of California Retirement system for support throughout this project.
  • Abdelwahid Mellouki was supported by the Centre National de la Recherche Scientifique and also by the Labex Voltaire (ANR-10-LABX-100-01) and the European Union’s Horizon 2020 research and innovation programme through the EUROCHAMP-2020 Infrastructure Activity under grant agreement No. 730997.
  • John Orlando was supported by the National Center for Atmospheric Research, which is operated by the University Corporation for Atmospheric Research, under the sponsorship of the National Science Foundation.
  • The authors also thank EUROCHAMP-2020 Infrastructure Activity (grant agreement no. 730997) and the Horizon 2020 Research and Innovation Program for hosting the database on EUROCHAMP data center website.

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