Vapor pressure predictions of multi-functional oxygen-containing organic compounds with COSMO-RS

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Vapor pressure predictions of multi-functional oxygen-containing organic compounds with COSMO-RS

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Vapor pressure predictions of multi-functional oxygen-containing organic compounds with COSMO-RS

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Atmospheric Environment

ISSN

1352-2310

e-ISSN

—

Svazek periodika

133

Číslo periodika v rámci svazku

Březen 2016

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

135-144

Kód UT WoS článku

000374614100013

EID výsledku v databázi Scopus

2-s2.0-84961820490