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based on an earlier version of the Wolfram Language.
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ChemicalData

ChemicalData["name", "property"]
gives the value of the specified property for the chemical "name".
ChemicalData["name"]
gives a structure diagram for the chemical with the specified name.
ChemicalData["class"]
gives a list of available chemicals in the specified class.
  • Chemicals can be specified by their common names such as "Water" or "AceticAcid", registry numbers such as "CID962" or "CAS732-18-5", IUPAC-like names such as "2Methylpropane" or structure strings.
  • ChemicalData["Properties"] gives a list of all properties available for chemicals.
  • Properties that do not apply or are not known in a particular case are indicated by Missing[...].
  • Except where noted, all relevant quantities are given in SI (MKS) units. ChemicalData["name", "prop"] gives the numerical value; ChemicalData["name", "prop", "Units"] gives the units used.
  • Numerical values that are known only to a certain precision are typically tagged with their precision, and given in arbitrary-precision form.
  • Fundamental properties include:
"FormulaDisplay"chemical formula in display form
"FormulaString"chemical formula as a string
"HillFormulaDisplay"chemical formula in Hill order for display
"HillFormulaString"chemical formula in Hill order as a string
"IUPACName"IUPAC name
"MolecularWeight"total molecular weight in atomic mass units
"StructureDiagram"two-dimensional bond connectivity diagram
"Name"common English name
  • Basic physical properties include:
"BoilingPoint"boiling temperature in degrees Celsius
"CombustionHeat"heat of combustion
"CriticalPressure"pressure at the critical point
"CriticalTemperature"temperature at the critical point
"Density"density
"MeltingPoint"melting temperature in degrees Celsius
"MolarVolume"molar volume
"Phase"naturally occurring phase
"RefractiveIndex"index of refraction
"SurfaceTension"surface tension for liquids
"VaporDensity"density relative to air density
"VaporizationHeat"heat of vaporization
"VaporPressure"vapor pressure
"Viscosity"dynamic viscosity
"SolubilityType"type of solubility in water
  • If not otherwise specified, physical properties are given for standard temperature and pressure.
  • Molecular visualization properties include:
"ColorStructureDiagram"2D bond connectivity diagram with color coding
"MoleculePlot"three-dimensional molecular structure plot
"StructureDiagram"two-dimensional bond connectivity diagram
  • Molecular structure properties include:
"AdjacencyMatrix"bond connectivity adjacency matrix
"AtomPositions"list of 3D coordinates of atoms (in picometers)
"BondTally"tally of types of bonds
"EdgeRules"list of graph edge rules for bonds
"EdgeTypes"list of bond types for graph edges
"ElementTally"tally of chemical elements
"ElementTypes"list of chemical elements present
"FormalCharges"list of formal charges for atoms
"InChI"InChI structure string
"SMILES"SMILES structure string
"VertexCoordinates"list of 2D relative coordinates of graph vertices
"VertexTypes"list of atom types at graph vertices
  • Properties calculated from structure include:
"HBondAcceptorCount"hydrogen bond acceptor count
"HBondDonorCount"hydrogen bond donor count
"PartitionCoefficient"partition coefficient for octanol/water solubility
"RotatableBondCount"rotatable bond count
"TautomerCount"tautomer count
"TopologicalPolarSurfaceArea"topological polar surface area
  • Identification properties include:
"AlternateNames"common chemical synonyms
"BeilsteinNumber"Beilstein record number string
"CASNumber"CAS registry number string
"CIDNumber"PubChem registry number string
"EUNumber"EU chemical substance number string
"GmelinNumber"Gmelin registry number string
"IUPACName"IUPAC name
"Name"common English name (e.g. "citric acid")
"NSCNumber"NCI registry number string
"RTECSNumber"RTECS registry number string
"StandardName"standard Mathematica name (e.g. "CitricAcid")
  • Material safety properties include:
"AutoignitionPoint"autoignition temperature in degrees Celsius
"DOTHazardClass"DOT hazard class (0.x - 9.x)
"DOTNumbers"list of DOT (UN) numbers
"FlashPoint"flash point temperature in degrees Celsius
"LowerExplosiveLimit"lower explosive air concentration fraction
"NFPAFireRating"NFPA flammability (red) rating (0-4)
"NFPAHazards"list of specific NFPA hazard tags
"NFPAHealthRating"NFPA health (blue) rating (0-4)
"NFPALabel"image of NFPA label
"NFPAReactivityRating"NFPA reactivity (yellow) rating (0-4)
"RTECSClasses"list of RTECS classes
"UpperExplosiveLimit"upper explosive air concentration fraction
  • ChemicalData["name", "property", "ann"] gives various annotations associated with a property. Typical annotations include:
"Description"short textual description of the property
"Interval"uncertainty range given by Interval[...]
"LongDescription"longer textual description of the property
"Note"additional information about the property
"Units"units in which the value is given
"UnitsName"English name for the units used
"UnitsNotation"notation for the units used
"UnitsStandardName"Mathematica standard name for the units used
  • ChemicalData[{"name", "Compound"}] gives a list of available chemicals that contain the element with the specified name.
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