UNIFAC ether and aldehyde groups error

[SalvadorBrandolin]

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.

[longemen3000]

Hmm, you are right, I'm gonna check the pair parameters if that error is present too

[longemen3000]

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

[SalvadorBrandolin]

Excellent! Thank you.