Notable chemical compounds.

Entity["Chemical",name] or

represents an entity of type "Chemical".

[prop]

gives the value of a specified property.

[{propi,}]

gives the value of a list of properties.

EntityClass["Chemical",{propispeci,}]

represents a class of entities with values of propi defined by speci.

Sample Entities

Sample Entity Classes

Properties

  • AcidityConstantsK
 a
    AdjacencyMatrixadjacency matrix
    AlternateNamesalternate names
    AtomPositionsatom positions
    AutoignitionPointautoignition point
    BeilsteinNumberBeilstein number
    BlackStructureDiagramblack structure diagram
    BoilingPointboiling point
    BondCountsbond counts
    BondEnergiesbond energies
    BondLengthsbond lengths
    CASNumberCAS number
    CHBlackStructureDiagramblack carbon-hydrogen structure diagram
    CHColorStructureDiagramcarbon-hydrogen structure diagram
    CIDNumberPubChem CID number
    Codonscodons
    ColorStructureDiagramstructure diagram
    CombustionHeatmolar heat of combustion
    CriticalPressurecritical pressure
    CriticalTemperaturecritical temperature
    Densitydensity
    DielectricConstantdielectric constant
    DipoleMomentdipole moment
    DOTHazardClassDOT hazard class
    DOTNumbersDOT numbers
    DrugInteractionsdrug interactions
    EdgeRulesedge rules
    EdgeTypesedge types
    EGECNumberEGEC number
    ElectronAffinityelectron affinity
    ElementCountselement counts
    ElementMassFractionelement mass fraction
    ElementTypeselement types
    EntityClassesentity classes
    EUNumberEU number
    FlashPointflash point
    FormalChargesformal charges
    FormattedNameformatted name
    Formulaformula
    FormulaStringformula string
    FusionHeatmolar heat of fusion
    GmelinNumberGmelin number
    HBondAcceptorCountHbond acceptor count
    HBondDonorCountHbond donor count
    HenryLawConstantHenry law constant
    HildebrandSolubilityHildebrand solubility parameter
    HillFormulaHill formula
    HillFormulaStringHill formula string
    InChIInChI identifier
    IonCountsion counts
    IonEquivalentsion equivalents
    Ionsions
    IsoelectricPointisoelectric point
    IsomericSMILESisomeric SMILES identifier
    Isomersisomers
    IUPACNameIUPAC name
    LewisDotStructureDiagramLewis dot structure
    LightSpeedspeed of light
    LogAcidityConstantsp Ka
    LowerExplosiveLimitlower explosive limit
    MDLNumberMDL number
    MeanFreePathmean free path
    MeltingPointmelting point
    Membershipsmemberships
    MolarMassmolar mass
    MolarVolumemolar volume
    MolecularMassmolecular mass
    MoleculePlotmolecule plot
    Namename
    NetChargenet ionic charge
    NFPAFireRatingNFPA fire rating
    NFPAHazardsNFPA hazards
    NFPAHealthRatingNFPA health rating
    NFPALabelNFPA label
    NFPAReactivityRatingNFPA reactivity rating
    NonHydrogenCountnonhydrogen count
    NonStandardIsotopeCountnonstandard isotope count
    NonStandardIsotopeCountsnon-standard isotope counts
    NonStandardIsotopeNumbersnonstandard isotope numbers
    NSCNumberNSC number
    OdorThresholdodor threshold
    OdorTypeodor
    PartitionCoefficientpartition coefficient (XLogP)
    pHpH
    Phasephase
    ProtonAffinityproton affinity
    RefractiveIndexrefractive index
    RelativeMolecularMassrelative molecular mass
    Resistivityresistivity
    RotatableBondCountrotatable bond count
    RTECSClassesRTECS classes
    RTECSNumberRTECS number
    SideChainLogAcidityConstantp Ka of sidechain
    SMILESSMILES identifier
    Solubilitysolubility
    SpaceFillingMoleculePlotspace filling molecule plot
    StandardNamestandard name
    StickMoleculePlot3D molecule skeletal structure
    SurfaceTensionsurface tension
    TautomerCounttautomer count
    ThermalConductivitymolar thermal conductivity
    TopologicalPolarSurfaceAreatopological polar surface area
    UpperExplosiveLimitupper explosive limit
    VanDerWaalsConstantsvan der Waals constants
    VaporDensityvapor density
    VaporizationHeatmolar heat of vaporization
    VaporPressurevapor pressure
    VertexCoordinatesvertex coordinates
    VertexTypesvertex types
    Viscositydynamic viscosity

Details

  • "Chemical" entities have a constant composition and cannot be broken into smaller entities without breaking bonds.
  • "Chemical" entity classes include substances sharing a particular characteristic, such as a functional group.
  • Some properties are available for the "Chemical" entity type as a whole and can be given using the form EntityValue["Chemical",property]. Such properties include:
  • "Properties"the list of available properties
    "PropertyCanonicalNames"the standard names of available properties
    "SampleEntities"a sample list of available entities (typically of length 10)
    "SampleEntityClasses"a sample list of available entity classes (typically of length 10)
    "EntityCount"number of entities available
    "Entities"the list of available entities
    "EntityCanonicalNames"the standard names of available entities
    "EntityClasses"the list of available entity classes
    "EntityClassCanonicalNames"the standard names of available entity classes
    "PropertyClasses"the list of available property classes
    "PropertyClassCanonicalNames"the standard names of available property classes
    "PropertyCount"number of properties available
  • The following annotations can be used in the third argument of EntityValue["Chemical",property,annotation]:
  • "Source"source information for the property
    "Date"the date associated with the entity-property value (if any)
    "EntityAssociation"an association of entities and entity-property values
    "PropertyAssociation"an association of properties and entity-property values
    "EntityPropertyAssociation"an association in which the specified entities are keys, and values are a nested association of properties and entity-property values
    "PropertyEntityAssociation"an association in which the specified properties are keys, and values are a nested association of entities and entity-property values
    "Dataset"a dataset in which the specified entities are keys, and values are an association of property names and entity-property values
  • The following annotations can be used in the second argument of EntityValue[property,annotation]:
  • "Qualifiers"the list of possible qualifiers for the property
    "QualifierValues"the list of possible values that can be given to each qualifier
    "DefaultQualifierValues"the list of default values for the property's qualifiers
    "Description"a brief textual description of the property
    "Definition"a detailed textual definition of the property
    "PhysicalQuantity"the physical quantity associated with the entity-property value
    "Unit"the unit associated with the entity-property value
  • A qualifier value of Automatic indicates that an applicable format of values can be used; e.g. for the "Date" qualifier, this includes a proper date or date span.

Examples

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Basic Examples  (4)

Use for entity discovery:

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Find a property value for an entity:

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Retrieve a dataset of all available properties for an entity:

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Find chemicals with the largest molar mass:

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Scope  (2)

Applications  (1)

Relations to Other Entity Types  (1)