InChI key for 1233zd(E)

[ianhbell]

@wandadars - I think the InChI for R-1233zd(E) should be "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+" instead of "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H". Otherwise all the InChI keys match those in TRC's TDE database.

Wikipedia agrees: https://en.wikipedia.org/wiki/1-Chloro-3,3,3-trifluoropropene

Thanks for your work updating the keys!

[wandadars]

I'm a little confused here.

Wikipedia reference: https://en.wikipedia.org/wiki/1-Chloro-3,3,3-trifluoropropene This reference gives a CAS number of: 2730-43-0 Putting this CAS number into PubChem gives: https://pubchem.ncbi.nlm.nih.gov/compound/5709018 InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+
This page displays the CAS number for the species as: 102687-65-0 (somehow different from the input)

JSON file: R1233zd(E).json CAS number in file: 102687-65-0 This case number gives: https://pubchem.ncbi.nlm.nih.gov/compound/2779022#section=Top InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H

If I use the Wikipedia CAS number I get the page for the R1233zd(E), but if I use the CAS number from the JSON file, I get the page for(what I'm assuming) is R1233zd. So should I update the CAS number in the JSON file as well to the one from the Wikipedia page?

This is probably my ignorance of chemical naming rules, but it seems like both of those PubChem pages are very similar, but they do have different InChi keys(becuase of the (E) specifier). The listed CAS numbers for the species are the same though. I suppose it could be an issue with the PubChem database.

[wandadars]

Here's a reference for R-1233zd(E): https://www.agas.co.uk/products-services/refrigerants/products/low-gwp-alternatives/r1233zd-e/

The SDS link(on the left side of the page) opens up the following data sheet. https://jr.chemwatch.net/cwws/MaterialService.svc/GetMsdsByExternalUrl?cwn=58-9708&ui=304607&di=18480&ts=636626078756976144&v=&hc=C18EA2DE9ADF2C78709B08F3E023AA38&cn=139&ln=340700&msdsformat=1

This page lists the CAS number as: 102687-65-0

[Myoldmopar]

I just have to say, I'd vote this issue as the most obfuscated issue title on Github if there was such a competition.

[ibell]

I could add the R- to the fluid name if you want to make it even more obfuscated :)

On Wed, May 23, 2018 at 4:37 PM, Edwin Lee notifications@github.com wrote:

I just have to say, I'd vote this issue as the most obfuscated issue title on Github if there was such a competition.

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/CoolProp/CoolProp/issues/1696#issuecomment-391520312, or mute the thread https://github.com/notifications/unsubscribe-auth/ABxhaz1p_N--14sH1fj74yyYyAgM2CSRks5t1eSNgaJpZM4UGJcb .

[Myoldmopar]

Haha I say not necessary; I like the random numbers showing up! Also, sorry to sidetrack this conversation for my own giggles...

[ibell]

@wandadars The confusion is totally understandable. It is confusing because you have an identifier for the mixture of the stereoisomers R-1233zd(E) and R-1233zd(Z), and individual identifiers for each compound by itself. Therefore, three CAS #, and three InChI.

The wikipedia page (https://en.wikipedia.org/wiki/1-Chloro-3,3,3-trifluoropropene) gives three identifiers as well (as it should), but the one that we want in particular is that of the (E) isomer.

Hope that clears things up a little bit.

[wandadars]

Just to make sure I make the correct change here. The fluid in the database is R1233zd(E), so we want the InChi keys for the (E) isomer.

Mixture of (E) and (Z): CAS 2730-43-0 https://pubchem.ncbi.nlm.nih.gov/compound/5709018#section=Names-and-Identifiers InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+

(Z) isomer: CAS 99728-16-2 https://pubchem.ncbi.nlm.nih.gov/compound/11658298#section=Names-and-Identifiers InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1-

(E) isomer: CAS 102687-65-0 https://pubchem.ncbi.nlm.nih.gov/compound/2779022#section=Names-and-Identifiers InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H

Contents of R1233zd(E).json: "INCHI_STRING": "InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H"

It appears that the entry for the (E) isomer on pubchem using the CAS number from that wikipedia page, matches what we have in the JSON file.

[wandadars]

@ianhbell Bumping this to see if we can resolve this issue.

[ibell]

I think I was wrong, and it seems like TDE is incorrect.