From bfab9f835e14ce2bf10dd7606107e7329a98dcef Mon Sep 17 00:00:00 2001 From: Chris Neal Date: Wed, 9 May 2018 23:24:52 -0400 Subject: [PATCH] Added standard InChi key & string for Benzene Values obtained using IUPAC winchi-1 software from Molfile:https://www.ebi.ac.uk/chebi/searchId.do?chebiId=16716 --- dev/fluids/Benzene.json | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dev/fluids/Benzene.json b/dev/fluids/Benzene.json index db7d243a..45fc3f55 100644 --- a/dev/fluids/Benzene.json +++ b/dev/fluids/Benzene.json @@ -418,8 +418,8 @@ "PH": 0 }, "FORMULA": "C_{6}H_{6}", - "INCHI_KEY": "UHOVQNZJYSORNB-UHFFFAOYAH", - "INCHI_STRING": "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H", + "INCHI_KEY": "UHOVQNZJYSORNB-UHFFFAOYSA-N", + "INCHI_STRING": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", "NAME": "Benzene", "REFPROP_NAME": "BENZENE", "SMILES": "c1ccccc1" @@ -594,4 +594,4 @@ "sigma_eta_units": "m" } } -} \ No newline at end of file +}