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Hello!
I found an error in the UNIFAC_like.csv file.
Both ether (CH-O) and aldehyde (CHO) groups are denoted as CHO. So if I want to model an aldehyde I get:
using Clapeyron model = UNIFAC(["water",("acetaldehyde",["CH3"=>4, "CHO"=>1])]) model.params.R
I get in return:
SingleParam{Float64}("R") with 3 components: "H2O" => 1.7334 "CH3" => 0.6325 "CHO" => 1.1434
Being 1.1434 the R-value for the ether group and not the aldehyde.
Identifying the ether group as CH-O should fix it. ogUNIFAC and PSRK have the same problem.
The text was updated successfully, but these errors were encountered:
Hmm, you are right, I'm gonna check the pair parameters if that error is present too
Sorry, something went wrong.
acording to http://www.aim.env.uea.ac.uk/aim/info/UNIFACgroups.html, HCO is the correct key for aldehyde, and CHO for ether. i'm gonna replace the keys accordingly
fix aldehyde-ether mixup (#225)
ec12ba5
Excellent! Thank you.
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Hello!
I found an error in the UNIFAC_like.csv file.
Both ether (CH-O) and aldehyde (CHO) groups are denoted as CHO. So if I want to model an aldehyde I get:
I get in return:
SingleParam{Float64}("R") with 3 components:
"H2O" => 1.7334
"CH3" => 0.6325
"CHO" => 1.1434
Being 1.1434 the R-value for the ether group and not the aldehyde.
Identifying the ether group as CH-O should fix it. ogUNIFAC and PSRK have the same problem.
The text was updated successfully, but these errors were encountered: