Database for the kinetics of the gas-phase atmospheric reactions of organic compounds
<p>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 <span class="inline-formula">NO<sub>3</sub></span> radicals and with <span class="in...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Copernicus Publications
2020-06-01
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| Series: | Earth System Science Data |
| Online Access: | https://www.earth-syst-sci-data.net/12/1203/2020/essd-12-1203-2020.pdf |
| _version_ | 1828802165524660224 |
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| author | M. R. McGillen M. R. McGillen W. P. L. Carter A. Mellouki J. J. Orlando B. Picquet-Varrault T. J. Wallington |
| author_facet | M. R. McGillen M. R. McGillen W. P. L. Carter A. Mellouki J. J. Orlando B. Picquet-Varrault T. J. Wallington |
| author_sort | M. R. McGillen |
| collection | DOAJ |
| description | <p>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 <span class="inline-formula">NO<sub>3</sub></span> radicals and with <span class="inline-formula">O<sub>3</sub></span>.
Although other compilations of many 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out of date, most have limited scope, and all are difficult to search and to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 <span class="inline-formula">O<sub>3</sub></span>, and 389 with <span class="inline-formula">NO<sub>3</sub></span>,
and is much larger than previous compilations. Many compound types are
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 are 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
<a href="https://doi.org/10.25326/36">https://doi.org/10.25326/36</a> (McGillen et al., 2019).</p> |
| first_indexed | 2024-12-12T06:59:12Z |
| format | Article |
| id | doaj.art-429588a54ec740f6bb1d8c1e57f6beed |
| institution | Directory Open Access Journal |
| issn | 1866-3508 1866-3516 |
| language | English |
| last_indexed | 2024-12-12T06:59:12Z |
| publishDate | 2020-06-01 |
| publisher | Copernicus Publications |
| record_format | Article |
| series | Earth System Science Data |
| spelling | doaj.art-429588a54ec740f6bb1d8c1e57f6beed2022-12-22T00:33:52ZengCopernicus PublicationsEarth System Science Data1866-35081866-35162020-06-01121203121610.5194/essd-12-1203-2020Database for the kinetics of the gas-phase atmospheric reactions of organic compoundsM. R. McGillen0M. R. McGillen1W. P. L. Carter2A. Mellouki3J. J. Orlando4B. Picquet-Varrault5T. J. Wallington6Institut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS/OSUC, 45071 Orléans CEDEX 2, FranceLe Studium Loire Valley Institute for Advanced Studies, Orléans, FranceCollege of Engineering, Center for Environmental Research and Technology (CE-CERT), University of California, Riverside, CA 92521, USAInstitut de Combustion, Aérothermique, Réactivité et Environnement (ICARE), CNRS/OSUC, 45071 Orléans CEDEX 2, FranceAtmospheric Chemistry Observations and Modeling Laboratory, National Center for Atmospheric Research, Boulder, CO 80307, USALaboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR 7583 CNRS, Universités Paris-Est Créteil et Paris Diderot, Institut Pierre-Simon Laplace, Créteil CEDEX, FranceResearch & Advanced Engineering, Ford Motor Company, Dearborn, MI 48121-2053, USA<p>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 <span class="inline-formula">NO<sub>3</sub></span> radicals and with <span class="inline-formula">O<sub>3</sub></span>. Although other compilations of many 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 <span class="inline-formula">O<sub>3</sub></span>, and 389 with <span class="inline-formula">NO<sub>3</sub></span>, and is much larger than previous compilations. Many compound types are 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 are 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 <a href="https://doi.org/10.25326/36">https://doi.org/10.25326/36</a> (McGillen et al., 2019).</p>https://www.earth-syst-sci-data.net/12/1203/2020/essd-12-1203-2020.pdf |
| spellingShingle | M. R. McGillen M. R. McGillen W. P. L. Carter A. Mellouki J. J. Orlando B. Picquet-Varrault T. J. Wallington Database for the kinetics of the gas-phase atmospheric reactions of organic compounds Earth System Science Data |
| title | Database for the kinetics of the gas-phase atmospheric reactions of organic compounds |
| title_full | Database for the kinetics of the gas-phase atmospheric reactions of organic compounds |
| title_fullStr | Database for the kinetics of the gas-phase atmospheric reactions of organic compounds |
| title_full_unstemmed | Database for the kinetics of the gas-phase atmospheric reactions of organic compounds |
| title_short | Database for the kinetics of the gas-phase atmospheric reactions of organic compounds |
| title_sort | database for the kinetics of the gas phase atmospheric reactions of organic compounds |
| url | https://www.earth-syst-sci-data.net/12/1203/2020/essd-12-1203-2020.pdf |
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