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Added standard InChi key & string for Benzene

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Values obtained using IUPAC winchi-1 software from Molfile:https://www.ebi.ac.uk/chebi/searchId.do?chebiId=16716
This commit is contained in:
Chris Neal
2018-05-09 23:24:52 -04:00
committed by GitHub
parent 6f69fb7b1a
commit bfab9f835e
1 changed files with 3 additions and 3 deletions
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6
dev/fluids/Benzene.json
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@@ -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"
}
}
}
}