Chemical
Chemical
Related Interpreter »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
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Sample Entity Classes
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Properties
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AcidityConstants acidity constant AdjacencyMatrix adjacency matrix AlternateNames alternate names AromaticAtomCount aromatic atom count AromaticQ is aromatic AtomCoordinates atom positions AtomCount atom count AtomDiagramCoordinates atom diagram coordinates AtomicSymbols atomic symbols AtomList atom list AutoignitionPoint autoignition point BeilsteinNumber Beilstein number BlackStructureDiagram black structure diagram BoilingPoint boiling point BondCounts bond counts BondedAtomIndices bonded atom indices BondEnergies bond energies BondLengths bond lengths BondList bond list BondTypes bond types CASRegistryNumber CAS registry number CHBlackStructureDiagram black carbon-hydrogen structure diagram CHColorStructureDiagram carbon-hydrogen structure diagram ChemicalHybridization orbital hybridization Codons codons ColorStructureDiagram structure diagram CombustionHeat molar heat of combustion CriticalPressure critical pressure CriticalTemperature critical temperature DielectricConstant dielectric constant DipoleMoment dipole moment DOTHazardClass DOT hazard class DOTNumbers DOT numbers DrugInteractions drug interactions EGECNumber EGEC number ElectronAffinity electron affinity ElectronCount electron count ElementCounts element counts ElementMassFraction element mass fraction ElementTypes element types EntityClasses entity classes EntityTypeList entity type list EUNumber EU number FlashPoint flash point FormalCharges formal charges FormattedName formatted name Formula formula FormulaString formula string FusionHeat molar heat of fusion GmelinNumber Gmelin number Graphics3D 3‐D graphics HBondAcceptorCount H‐bond acceptor count HBondDonorCount H‐bond donor count HenryLawConstant Henry law constant HildebrandSolubility Hildebrand solubility parameter HillFormula Hill formula HillFormulaString Hill formula string InChI InChI identifier IonCounts ion counts IonEquivalents ion equivalents IsoelectricPoint isoelectric point IsomericSMILES isomeric SMILES identifier Isomers isomers IUPACName IUPAC name LewisDotStructureDiagram Lewis dot structure LightSpeed speed of light LogAcidityConstants 
LowerExplosiveLimit lower explosive limit MassDensity mass density MDLNumber MDL number MeanFreePath mean free path MeltingPoint melting point Memberships memberships MolarMass molar mass MolarVolume molar volume MolecularMass molecular mass Molecule molecule Name name NetCharge net ionic charge NFPAFireRating NFPA fire rating NFPAHazards NFPA hazards NFPAHealthRating NFPA health rating NFPALabel NFPA label NFPAReactivityRating NFPA reactivity rating NonHydrogenCount non‐hydrogen count NonStandardIsotopeCount non‐standard isotope count NonStandardIsotopeCounts non-standard isotope counts NonStandardIsotopeNumbers non‐standard isotope numbers NSCNumber NSC number OdorThreshold odor threshold OdorType odor OxidationStates oxidation states PartitionCoefficient partition coefficient pH pH Phase phase ProtonAffinity proton affinity ProtonCount proton count PubChemCompoundID PubChem compound ID PubChemSubstanceID PubChem substance ID RefractiveIndex refractive index RelativeMolecularMass relative molecular mass Resistivity resistivity RotatableBondCount rotatable bond count RTECSClasses RTECS classes RTECSNumber RTECS number SideChainLogAcidityConstant 
SMILES SMILES identifier Solubility solubility SpaceFillingGraphics3D space filling 3‐D graphics StickGraphics3D 3D molecule skeletal structure StructureGraph structure graph SurfaceTension surface tension TautomerCount tautomer count ThermalConductivity molar thermal conductivity TopologicalPolarSurfaceArea topological polar surface area UpperExplosiveLimit upper explosive limit VanDerWaalsConstants van der Waals constants VaporDensity vapor density VaporizationHeat molar heat of vaporization VaporPressure vapor pressure Viscosity dynamic 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:
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"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]:
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"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]:
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"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
open all close allBasic Examples (4)
for entity discovery:["tri-methyl orthobutyrate"]Find a property value for an entity:
Entity["Chemical", "AdenosineTriphosphate"]["MoleculePlot"]Retrieve a dataset of all available properties for an entity:
Entity["Chemical", "DimethylSulfoxide"]["Dataset"]Find chemicals with the largest molar mass:
EntityClass["Chemical", {"MolarMass" -> TakeLargest[5]}]//EntityListScope (2)
Property Classes (2)
Get a list of available element property classes:
EntityValue["Chemical", "PropertyClasses"]Get a Dataset of all the basic properties for a chemical:
EntityValue[Entity["Chemical", "Ammonia"], EntityPropertyClass["Chemical", "Basic"], "Dataset"]Applications (1)
Investigate the structure of amino acid molecules:
GraphicsGrid[
EntityValue[EntityClass["Chemical", "AminoAcids"], {"ColorStructureDiagram", "Formula", "Name"}],
ImageSize -> 500, Frame -> All]Use ListPlot to plot a list of property values:
ListPlot[EntityValue[EntityClass["Chemical", "Liquids"], {"BoilingPoint", "VaporizationHeat"}], AxesLabel -> {"boiling point", "heat of vaporization"}]