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| Titel |
Structure-activity relationships to estimate the effective Henry's law constants of organics of atmospheric interest |
| VerfasserIn |
T. Raventos-Duran, M. Camredon, R. Valorso, C. Mouchel-Vallon, B. Aumont |
| Medientyp |
Artikel
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| Sprache |
Englisch
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| ISSN |
1680-7316
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| Digitales Dokument |
URL |
| Erschienen |
In: Atmospheric Chemistry and Physics ; 10, no. 16 ; Nr. 10, no. 16 (2010-08-17), S.7643-7654 |
| Datensatznummer |
250008709
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| Publikation (Nr.) |
 copernicus.org/acp-10-7643-2010.pdf |
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| Zusammenfassung |
| The Henry's law constant is a key property needed to address the multiphase
behaviour of organics in the atmosphere. Methods that can reliably predict
the values for the vast number of organic compounds of atmospheric interest
are therefore required. The effective Henry's law constant H* in air-water
systems at 298 K was compiled from literature for 488 organic compounds bearing
functional groups of atmospheric relevance. This data set was used to assess the
reliability of the HENRYWIN bond contribution method and the SPARC approach for
the determination of H*. Moreover, this data set was used to develop GROMHE,
a new Structure Activity Relationship (SAR) based on a group contribution
approach. These methods estimate logH* with a Root Mean Square Error
(RMSE) of 0.38, 0.61, and 0.73 log units for GROMHE, SPARC and HENRYWIN
respectively. The results show that for all these methods the reliability
of the estimates decreases with increasing solubility. The main differences
among these methods lie in H* prediction for compounds with H* greater
than 103 M atm−1. For these compounds, the predicted values
of logH* using GROMHE are more accurate (RMSE = 0.53) than the estimates from SPARC or HENRYWIN. |
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