--- title: "Chemical" language: "en" type: "Entity" summary: "Notable chemical compounds." canonical_url: "https://reference.wolfram.com/language/ref/entity/Chemical.html" source: "Wolfram Language Documentation" related_guides: - title: "Entity Types" link: "https://reference.wolfram.com/language/guide/EntityTypes.en.md" - title: "Chemical & Biomolecular Formats" link: "https://reference.wolfram.com/language/guide/ChemicalDataFormats.en.md" - title: "Molecular Structure & Computation" link: "https://reference.wolfram.com/language/guide/MolecularStructureAndComputation.en.md" - title: "Physics & Chemistry: Data and Computation" link: "https://reference.wolfram.com/language/guide/PhysicsAndChemistryDataAndComputation.en.md" - title: "Life Sciences & Medicine: Data & Computation" link: "https://reference.wolfram.com/language/guide/LifeSciencesAndMedicineDataAndComputation.en.md" --- # Chemical Notable chemical compounds. [Related Interpreter](https://reference.wolfram.com/language/ref/interpreter/Chemical.en.md) Entity["Chemical", name] or Entity[...] represents an entity of type "Chemical". Entity[...][prop] gives the value of a specified property. Entity[...][{propi, …}] gives the value of a list of properties. EntityClass["Chemical", {propi -> speci, …}] represents a class of entities with values of propi defined by speci. ## Sample Entities * Entity["Chemical", "LLysine"]Entity["Chemical", "AceticAcid"]Entity["Chemical", "Benzene"]Entity["Chemical", "Water"]Entity["Chemical", "Methane"]Entity["Chemical", "Ammonia"]Entity["Chemical", "CarbonDioxide"]Entity["Chemical", "HydrogenSulfide"]Entity["Chemical", "DPlusGlucose"]Entity["Chemical", "SodiumHydroxide"]**…** ## Sample Entity Classes * EntityClass["Chemical", "CarboxylicAcids"]EntityClass["Chemical", "Chlorofluorocarbons"]EntityClass["Chemical", "Diatomics"]EntityClass["Chemical", "Fullerenes"]EntityClass["Chemical", "Hydrobromofluorocarbons"]EntityClass["Chemical", "MononitrogenOxides"]EntityClass["Chemical", "PolarSolvents"]EntityClass["Chemical", "Pyridines"]EntityClass["Chemical", "Quinolines"]EntityClass["Chemical", "Thiophenes"]**…** ## Properties | | | | --------------------------- | ---------------------------------------- | | AcidityConstants | "acidity constant ""("*"K"*"a"")" | | AdjacencyMatrix | adjacency matrix | | AlternateNames | alternate names | | AromaticAtomCount | aromatic atom count | | AromaticQ | is aromatic | | AtomCoordinates | atom positions | | AtomCount | atom count | | AtomDiagramCoordinates | atom diagram coordinates | | AutoignitionPoint | autoignition point | | BeilsteinNumber | Beilstein number | | BlackStructureDiagram | black structure diagram | | BoilingPoint | "boiling point ""T""b" | | BondCounts | bond counts | | BondEnergies | bond energies | | BondLengths | bond lengths | | 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 ""Δ""c""H" | | CriticalPressure | "critical pressure ""p""c" | | CriticalTemperature | "critical temperature ""T""c" | | DielectricConstant | dielectric constant | | DipoleMoment | dipole moment | | DOTHazardClass | DOT hazard class | | DOTNumbers | DOT numbers | | DrugInteractions | drug interactions | | EdgeRules | edge rules | | EdgeTypes | edge types | | 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 ""Δ""fus""H" | | 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 | "p"*"K"*"a" | | LowerExplosiveLimit | lower explosive limit | | MassDensity | mass density | | MDLNumber | MDL number | | MeanFreePath | mean free path | | MeltingPoint | "melting point ""T""m" | | 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 (XLogP) | | 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 | "p"*"K"*"a"" of side‐chain" | | 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 ""Δ""vap""H" | | VaporPressure | vapor pressure | | VertexTypes | vertex types | | 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: | | | | ----------------------------- | ------------------------------------------------------------------ | | "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 (8) ### Basic Examples (4) Use ctrl+= for entity discovery: ```wl In[1]:= [image] Out[1]= Entity["Chemical", "TrimethylOrthobutyrate"] ``` --- Find a property value for an entity: ```wl In[1]:= Entity["Chemical", "AdenosineTriphosphate"]["MoleculePlot"] Out[1]= [image] ``` --- Retrieve a dataset of all available properties for an entity: ```wl In[1]:= Entity["Chemical", "DimethylSulfoxide"]["Dataset"] Out[1]= Dataset[Association[EntityProperty["Chemical", "AcidityConstants"] -> {34.673685045253166}, EntityProperty["Chemical", "AdjacencyMatrix"] -> SparseArray[Automatic, {10, 10}, 0, {1, {{0, 3, 4, 8, 12, 13, 14, 15, 16, 17, 18}, {{2}, {3}, {4}, ... al", "PolarAproticSolvents"], EntityClass["Chemical", "PolarSolvents"], EntityClass["Chemical", "Solvents"]}, EntityProperty["Thing", "EntityTypeList"] -> {EntityType["Chemical"]}, EntityProperty["Thing", "Name"] -> "dimethyl sulfoxide"]] ``` --- Find chemicals with the largest molar mass: ```wl In[1]:= EntityClass["Chemical", {"MolarMass" -> TakeLargest[5]}]//EntityList Out[1]= {Entity["Chemical", "AntihemophilicFactor"], Entity["Chemical", "BotulinumToxinTypeB"], Entity["Chemical", "BotulinumToxinTypeA"], Entity["Chemical", "Eculizumab"], Entity["Chemical", "Muromonab"]} ``` ### Scope (2) #### Property Classes (2) Get a list of available element property classes: ```wl In[1]:= EntityValue["Chemical", "PropertyClasses"] Out[1]= {EntityPropertyClass["Chemical", "Basic"], EntityPropertyClass["Chemical", "BondInformation"], EntityPropertyClass["Chemical", "SolutionProperties"], EntityPropertyClass["Chemical", "ToxicityProperties"]} ``` --- Get a ``Dataset`` of all the basic properties for a chemical: ```wl In[1]:= EntityValue[Entity["Chemical", "Ammonia"], EntityPropertyClass["Chemical", "Basic"], "Dataset"] Out[1]= Dataset[Association[EntityProperty["Chemical", "MolarMass"] -> Quantity[17.031`4.585356318603056, "Grams"/"Moles"], EntityProperty["Chemical", "Phase"] -> "Gas", EntityProperty["Chemical", "MeltingPoint"] -> Quantity[-77.73`4., "DegreesCelsius"], EntityProperty["Chemical", "BoilingPoint"] -> Quantity[-33.33`4., "DegreesCelsius"], EntityProperty["Chemical", "MassDensity"] -> Quantity[0.000696`3., "Grams"/"Centimeters"^3], EntityProperty["Chemical", "DielectricConstant"] -> 1.00622]] ``` ### Applications (1) Investigate the structure of amino acid molecules: ```wl In[1]:= GraphicsGrid[ EntityValue[EntityClass["Chemical", "AminoAcids"], {"ColorStructureDiagram", "Formula", "Name"}], ImageSize -> 500, Frame -> All] Out[1]= [image] ``` Use ``ListPlot`` to plot a list of property values: ```wl In[2]:= ListPlot[EntityValue[EntityClass["Chemical", "Liquids"], {"BoilingPoint", "VaporizationHeat"}], AxesLabel -> {"boiling point", "heat of vaporization"}] Out[2]= [image] ``` ### Relations to Other Entity Types (1) Find the constituent elements for a chemical: ```wl In[1]:= EntityValue[Entity["Chemical", "AlphaTertButylHydrocinnamicAcid"], "ElementTypes"] Out[1]= {Entity["Element", "Carbon"], Entity["Element", "Hydrogen"], Entity["Element", "Oxygen"]} ``` ## See Also * [`EntityValue`](https://reference.wolfram.com/language/ref/EntityValue.en.md) * [`ChemicalInstance`](https://reference.wolfram.com/language/ref/ChemicalInstance.en.md) * [`ChemicalConvert`](https://reference.wolfram.com/language/ref/ChemicalConvert.en.md) * [`ChemicalData`](https://reference.wolfram.com/language/ref/ChemicalData.en.md) * [`ElementData`](https://reference.wolfram.com/language/ref/ElementData.en.md) * [`Molecule`](https://reference.wolfram.com/language/ref/Molecule.en.md) * [`MoleculeProperty`](https://reference.wolfram.com/language/ref/MoleculeProperty.en.md) * [`MoleculeValue`](https://reference.wolfram.com/language/ref/MoleculeValue.en.md) * [`Element`](https://reference.wolfram.com/language/ref/Element.en.md) * [`ConnectedMoleculeComponents`](https://reference.wolfram.com/language/ref/ConnectedMoleculeComponents.en.md) * [`FindMoleculeSubstructure`](https://reference.wolfram.com/language/ref/FindMoleculeSubstructure.en.md) * [`Element`](https://reference.wolfram.com/language/ref/entity/Element.en.md) * [`Isotope`](https://reference.wolfram.com/language/ref/entity/Isotope.en.md) * [`Mineral`](https://reference.wolfram.com/language/ref/entity/Mineral.en.md) * [`Particle`](https://reference.wolfram.com/language/ref/entity/Particle.en.md) * [`Laser`](https://reference.wolfram.com/language/ref/entity/Laser.en.md) * [`FamousChemistryProblem`](https://reference.wolfram.com/language/ref/entity/FamousChemistryProblem.en.md) * [`Chemical`](https://reference.wolfram.com/language/ref/interpreter/Chemical.en.md) * [`ChemicalClass`](https://reference.wolfram.com/language/ref/interpreter/ChemicalClass.en.md) * [`Element`](https://reference.wolfram.com/language/ref/interpreter/Element.en.md) * [`Isotope`](https://reference.wolfram.com/language/ref/interpreter/Isotope.en.md) * [`Mineral`](https://reference.wolfram.com/language/ref/interpreter/Mineral.en.md) * [`Drug`](https://reference.wolfram.com/language/ref/interpreter/Drug.en.md) * [`FamousChemistryProblem`](https://reference.wolfram.com/language/ref/interpreter/FamousChemistryProblem.en.md) * [`Chemical`](https://reference.wolfram.com/language/ref/textcontent/Chemical.en.md) * [`SMILES`](https://reference.wolfram.com/language/ref/format/SMILES.en.md) ## Related Guides * [Entity Types](https://reference.wolfram.com/language/guide/EntityTypes.en.md) * [Chemical & Biomolecular Formats](https://reference.wolfram.com/language/guide/ChemicalDataFormats.en.md) * [Molecular Structure & Computation](https://reference.wolfram.com/language/guide/MolecularStructureAndComputation.en.md) * [Physics & Chemistry: Data and Computation](https://reference.wolfram.com/language/guide/PhysicsAndChemistryDataAndComputation.en.md) * [Life Sciences & Medicine: Data & Computation](https://reference.wolfram.com/language/guide/LifeSciencesAndMedicineDataAndComputation.en.md) ## History * [Introduced in 2019 (12.0)](https://reference.wolfram.com/language/guide/SummaryOfNewFeaturesIn120.en.md)