From 820797d41fca03cfef2b467a2ec6cb70b55c6dd1 Mon Sep 17 00:00:00 2001 From: Chris Neal Date: Fri, 11 May 2018 12:30:26 -0400 Subject: [PATCH] Added standard InChi key & string for R13I1 Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/16843#section=Names-and-Identifiers --- dev/fluids/R13I1.json | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dev/fluids/R13I1.json b/dev/fluids/R13I1.json index 7d0a4e8e..65349470 100644 --- a/dev/fluids/R13I1.json +++ b/dev/fluids/R13I1.json @@ -250,8 +250,8 @@ "PH": -1 }, "FORMULA": "C_{1}F_{3}I_{1}", - "INCHI_KEY": "VPAYJEUHKVESSD-UHFFFAOYAR", - "INCHI_STRING": "InChI=1/CF3I/c2-1(3,4)5", + "INCHI_KEY": "VPAYJEUHKVESSD-UHFFFAOYSA-N", + "INCHI_STRING": "InChI=1S/CF3I/c2-1(3,4)5", "NAME": "R13I1", "REFPROP_NAME": "CF3I", "SMILES": "C(F)(F)(F)I" @@ -294,4 +294,4 @@ "smolar_units": "J/mol/K" } } -} \ No newline at end of file +}