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| Titel |
EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions |
| VerfasserIn |
S. Compernolle, K. Ceulemans, J.-F. Müller |
| 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 ; 11, no. 18 ; Nr. 11, no. 18 (2011-09-16), S.9431-9450 |
| Datensatznummer |
250010072
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| Publikation (Nr.) |
 copernicus.org/acp-11-9431-2011.pdf |
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| Zusammenfassung |
| We present EVAPORATION (Estimation of VApour Pressure of ORganics,
Accounting for Temperature, Intramolecular, and Non-additivity
effects), a method to predict (subcooled) liquid pure compound vapour pressure p0 of organic
molecules that requires only molecular structure as input. The method is
applicable to zero-, mono- and polyfunctional molecules. A simple
formula to describe log10p0(T) is employed, that takes into
account both a wide temperature dependence and the non-additivity of
functional groups. In order to match the recent data on functionalised
diacids an empirical modification to the method was
introduced. Contributions due to carbon skeleton, functional groups,
and intramolecular interaction between groups are included. Molecules
typically originating from oxidation of biogenic molecules are within
the scope of this method: aldehydes, ketones, alcohols, ethers, esters,
nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and
peracids. Therefore the method is especially suited to describe
compounds forming secondary organic aerosol (SOA). |
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