Chemical
相关诠释器 »著名的化合物.
Entity["Chemical",name] 或 
表示类型 "Chemical" 的一个实体.
[prop]
给出指定属性的值.
[{propi,…}]
给出属性列表的值.
EntityClass["Chemical",{propispeci,…}]
表示实体类，其中 propi 的值由 speci 定义.
实体范例
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实体类范例
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属性
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AcidityConstants 
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 
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 
CriticalPressure 
CriticalTemperature 
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 
GmelinNumber Gmelin number 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 
Memberships memberships MolarMass molar mass MolarVolume molar volume MolecularMass molecular mass Molecule molecule MoleculePlot molecule plot 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 
SMILES SMILES identifier Solubility solubility SpaceFillingMoleculePlot space filling molecule plot StickMoleculePlot 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 
VaporPressure vapor pressure VertexTypes vertex types Viscosity dynamic viscosity
详细信息
- "Chemical" 实体包括除非破坏化学键否则无法分解成更小实体的合成物.
- "Chemical" 实体类包括有特定相同特性的物质，例如官能团.
- 部分属性可用于作为整体的 "Chemical" 实体类型，并可用 EntityValue["Chemical",property] 格式给出，此类属性包括：
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"Properties" 可用属性列表 "PropertyCanonicalNames" 可用属性的标准名称 "SampleEntities" 可用实体的范例列表（通常长度为 10） "SampleEntityClasses" 可用实体类的范例列表（通常长度为 10） "EntityCount" 可用实体的数目 "Entities" 可用实体的列表 "EntityCanonicalNames" 可用实体的标准名称 "EntityClasses" 可用实体类的列表 "EntityClassCanonicalNames" 可用实体类的标准名称 "PropertyClasses" 可用属性分类的列表 "PropertyClassCanonicalNames" 可用属性分类的标准名称 "PropertyCount" 可用属性的数目 - 以下注释可用于 EntityValue["Chemical",property,annotation] 的第三个参数中：
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"Source" 属性的来源信息 "Date" 实体-属性值相关联的日期（若存在） "EntityAssociation" 实体和实体-属性值的关联 "PropertyAssociation" 属性和实体-属性值的关联 "EntityPropertyAssociation" 此关联中，指定实体是键，值为属性和实体-属性值的嵌套关联 "PropertyEntityAssociation" 此关联中，指定属性是键，值为实体和实体-属性值的嵌套关联 "Dataset" 此数据集，指定实体是键和值为属性名称和实体-属性值的关联 - 以下注释可用于 EntityValue[property,annotation] 的第二个参数中：
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"Qualifiers" 可用于属性的限定词列表 "QualifierValues" 可用于每个限定词的可用值列表 "DefaultQualifierValues" 属性限定词的默认值列表 "Description" 属性的简短文字描述 "Definition" 属性的详细文字定义 "PhysicalQuantity" 实体-属性值相关联的物理量 "Unit" 实体-属性值相关联的单位 - Automatic 的限定词值表示一个可适用的值的格式; 例如，对于 "Date" 的限定词，包括正确的日期或日期跨度.
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