Journal
ATMOSPHERIC ENVIRONMENT
Volume 133, Issue -, Pages 135-144Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.atmosenv.2016.03.036
Keywords
ThermoData Engine; Data evaluation; COSMO-RS; Vapor pressure prediction; Oxygenated compounds; Semi-volatile organic compounds
Funding
- FCT (Fundacao para a Ciencia e a Tecnologia) [PTDC/AAC-AMB/121161/2010]
- FEDER through program COMPETE
- FCT [CICECO - FCOMP-01-0124-FEDER-037271, FCT Pest-C/CTM/LA0011/2013]
- Fundacao Para a Ciencia e Tecnologia, Lisboa, Portugal
- European Social Fund (ESF) under the 3rd Community Support Framework (CSF) [SFRH/BD/87084/2012]
- Fundação para a Ciência e a Tecnologia [PTDC/AAC-AMB/121161/2010] Funding Source: FCT
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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. (C) 2016 Elsevier Ltd. All rights reserved.
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