Consensus flow list

Identity

Type
Neutral molecule
CAS
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
19 across every transformer

Structure

Structure diagram for 3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NPOAVCPGPRUNOX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5F11O/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h19H,1-2H2
IUPAC name chemrof:IUPAC_name 3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol
Molecular formula chemrof:molecular_formula C7H5F11O
Molecular mass chemrof:molecular_mass 314.094
Monoisotopic mass chemrof:monoisotopic_mass 314.016475
SMILES string chemrof:smiles_string OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Elementary flows

4
Flow Context Source Unit CFs
8a3106a4-e251-11e6-bf01-fe55135034f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8a30ffd8-e251-11e6-bf01-fe55135034f3 Environmental → Air → Long-term EF 3.1 kg 2
8a31019a-e251-11e6-bf01-fe55135034f3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8a30fe3e-e251-11e6-bf01-fe55135034f3 Environmental → Air → Unknown EF 3.1 kg 2

History

Everything that changed this substance (19 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-47559cc69a6ecc2b",
  "prefLabel": [
    {
      "@value": "3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol"
        ]
      },
      "attested_by": {
        "3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H5F11O/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h19H,1-2H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptan-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H5F11O/c8-3(9,1-2-19)4(10,11)5(12,13)6(14,15)7(16,17)18/h19H,1-2H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "NPOAVCPGPRUNOX-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "NPOAVCPGPRUNOX-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C7H5F11O"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "C7H5F11O": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        314.094
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "314.094": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        314.016475
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "314.016475": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "8a30fe3e-e251-11e6-bf01-fe55135034f3",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {},
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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