Vapor pressure predictions of multi-functional oxygen-containing organic compounds with COSMO-RS
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902515" target="_blank" >RIV/60461373:22340/16:43902515 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1352231016302060" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1352231016302060</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.atmosenv.2016.03.036" target="_blank" >10.1016/j.atmosenv.2016.03.036</a>
Alternative languages
Result language
angličtina
Original language name
Vapor pressure predictions of multi-functional oxygen-containing organic compounds with COSMO-RS
Original language description
Given the recent interest in multi-functional oxygen-containing organic compounds and the need of accurate and consistent data, a complete review and systematic analysis of available experimental vapor pressure data, as published in the original work of (Asher et al., 2002), was performed with the ThermoData Engine (TDE). A revised set of critical evaluated vapor pressure data, including their uncertainties based on the principles of dynamic data evaluation, is here recommended for a total of 58 compounds. COSMO-RS was further used for vapor pressure estimations for these compounds. The quality of the results is discussed in terms of the chemical functionalities of the molecules. To illustrate the partition behaviour of the title compounds under ambient conditions, a simple comparison of volatility binning between estimates and measurements was performed. Since the encountered vapor pressures are rather high, with respect to pressure range of semi-volatile organic compounds (SVOC), a large fraction is expected to stay in the atmosphere rather than to form secondary organic aerosol.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Atmospheric Environment
ISSN
1352-2310
e-ISSN
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Volume of the periodical
133
Issue of the periodical within the volume
Březen 2016
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
135-144
UT code for WoS article
000374614100013
EID of the result in the Scopus database
2-s2.0-84961820490