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Added standard InChi key & string for MD3M

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Values obtained from: https://pubchem.ncbi.nlm.nih.gov/compound/8853#section=Names-and-Identifiers
This commit is contained in:
Chris Neal
2018-05-10 11:55:45 -04:00
committed by GitHub
parent 6dfce9f8cb
commit a92e2e71ec
1 changed files with 3 additions and 3 deletions
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6
dev/fluids/MD3M.json
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@@ -376,8 +376,8 @@
"PH": 0
},
"FORMULA": "C_{12}H_{36}O_{4}Si_{5}",
"INCHI_KEY": "FBZANXDWQAVSTQ-UHFFFAOYAF",
"INCHI_STRING": "InChI=1/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3",
"INCHI_KEY": "FBZANXDWQAVSTQ-UHFFFAOYSA-N",
"INCHI_STRING": "InChI=1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3",
"NAME": "MD3M",
"REFPROP_NAME": "MD3M",
"SMILES": "C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C"
@@ -420,4 +420,4 @@
"smolar_units": "J/mol/K"
}
}
}
}