PCP-SAFT Parameters of Pure Substances Using Large Experimental Databases
METADATA ONLY
Loading...
Author / Producer
Date
2023-09-20
Publication Type
Journal Article
ETH Bibliography
yes
Citations
Altmetric
METADATA ONLY
Data
Rights / License
Abstract
This work reports pure component parameters for the PCP-SAFT equation of state for 1842 substances using a total of approximately 551 172 experimental data points for vapor pressure and liquid density. We utilize data from commercial and public databases in combination with an automated workflow to assign chemical identifiers to all substances, remove duplicate data sets, and filter unsuited data. The use of raw experimental data, as opposed to pseudoexperimental data from empirical correlations, requires means to identify and remove outliers, especially for vapor pressure data. We apply robust regression using a Huber loss function. For identifying and removing outliers, the empirical Wagner equation for vapor pressure is adjusted to experimental data, because the Wagner equation is mathematically rather flexible and is thus not subject to a systematic model bias. For adjusting model parameters of the PCP-SAFT model, nonpolar, dipolar and associating substances are distinguished. The resulting substance-specific parameters of the PCP-SAFT equation of state yield in a mean absolute relative deviation of the of 2.73% for vapor pressure and 0.52% for liquid densities (2.56% and 0.47% for nonpolar substances, 2.67% and 0.61% for dipolar substances, and 3.24% and 0.54% for associating substances) when evaluated against outlier-removed data. All parameters are provided as JSON and CSV files.
Permanent link
Publication status
published
External links
Editor
Book title
Journal / series
Volume
62 (37)
Pages / Article No.
15300 - 15310
Publisher
American Chemical Society
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Organisational unit
09696 - Bardow, André / Bardow, André