ChemicalData

ChemicalData["name", "property"]
gives the value of the specified property for the chemical .

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.

DetailsDetails

  • Chemicals can be specified by their common names such as or , registry numbers such as or , IUPAC-like names such as or structure strings.
  • ChemicalData[] gives a list of all available chemicals.
  • 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:
  • "CompoundFormulaDisplay"compound formula in Hill order for display
    "CompoundFormulaString"compound formula in Hill order as a string
    "FormattedName"common name in formatted form
    "IUPACName"IUPAC name
    "MolecularFormulaDisplay"molecular formula in display form
    "MolecularFormulaString"molecular formula as a string
    "MolecularWeight"total molecular weight in grams per mole
    "Name"common English name
    "StructureDiagram"two-dimensional bond connectivity diagram
  • 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
    "DensityGramsPerCC"density in grams per cubic centimeter
    "DielectricConstant"dielectric constant
    "MeltingBehavior"type of transition or behavior at melting temperature
    "MeltingPoint"melting temperature in degrees Celsius
    "MolarVolume"molar volume
    "OdorType"odor description as a string
    "OdorThreshold"odor threshold in parts per million
    "Phase"naturally occurring phase
    "RefractiveIndex"index of refraction
    "Resistivity"resistivity
    "SurfaceTension"surface tension for liquids
    "VaporDensity"density relative to air density
    "VaporPressure"vapor pressure
    "VaporPressureTorr"vapor pressure in Torr
    "Viscosity"dynamic viscosity
  • Thermal properties include:
  • "CombustionHeat"heat of combustion
    "CriticalPressure"pressure at critical point
    "CriticalTemperature"temperature at critical point
    "ThermalConductivity"thermal conductivity
    "VanDerWaalsConstants"list of van der Waals , constants
    "VaporizationHeat"heat of vaporization
  • Solution properties in water include:
  • "AcidityConstant"acid dissociation constant
    "pH"measure of acidity/alkalinity
    "HenryLawConstant"Henry's Law constant
    "HildebrandSolubility"Hildebrand solubility parameter constant in conventional units
    "HildebrandSolubilitySI"Hildebrand solubility parameter constant in SI units
    "LogAcidityConstant"acid dissociation constant in negative log units
    "SolubilityType"type of solubility in water
    "Solubility"solubility mass fraction in water
  • If not otherwise specified, physical properties are given for standard temperature and pressure.
  • Molecular visualization properties include:
  • "CHColorStructureDiagram"2D structure diagram with color coding and explicit hydrogens and carbons
    "CHStructureDiagram"2D structure diagram with explicit hydrogens and carbons
    "ColorStructureDiagram"2D structure diagram with color coding
    "MoleculePlot"three-dimensional molecular structure plot
    "SpaceFillingMoleculePlotthree-dimensional space-filling 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
    "IsomericSMILES"isomeric SMILES structure string
    "NonStandardIsotopeNumbers"list of non-standard isotope mass numbers present
    "NonStandardIsotopeTally"tally of non-standard isotopes present
    "SMILES"canonical 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:
  • "ElementMassFraction"elemental composition by mass fraction
    "HBondAcceptorCount"hydrogen bond acceptor count
    "HBondDonorCount"hydrogen bond donor count
    "NonHydrogenCount"non-hydrogen atom count
    "NonStandardIsotopeCount"count of non-standard-isotope atoms
    "PartitionCoefficient"partition coefficient for octanol/water solubility
    "RotatableBondCount"rotatable bond count
    "TautomerCount"tautomer count
    "TopologicalPolarSurfaceArea"topological polar surface area
  • Ionic properties include:
  • "Ions"list of ions present when ionized
    "IonEquivalents"list ion equivalents per molecule
    "IonTally"tally of ion equivalents
  • Identification properties include:
  • "AlternateNames"common chemical synonyms
    "BeilsteinNumber"Beilstein record number string
    "CASNumber"CAS registry number string
    "CIDNumber"PubChem registry number string
    "EGECNumber"EG/EC registry number string
    "EUNumber"EU chemical substance number string
    "GmelinNumber"Gmelin registry number string
    "IUPACName"IUPAC name
    "MDLNumber"MDL registry number string
    "Name"common English name (e.g. "citric acid")
    "NSCNumber"NCI registry number string
    "RTECSNumber"RTECS registry number string
    "StandardName"standard Mathematica name (e.g. )
  • 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
    "FlashPointFahrenheit"flash point temperature in degrees Fahrenheit
    "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
  • Properties applicable mainly to amino acids include:
  • "AcidityConstants"-amino and carboxylate acidity constants in negative log units
    "Codons"list of nucleotide triplets
    "IsoelectricPoint"isoelectric point
    "SideChainAcidityConstant"side-chain acidity constant
  • 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
    "Conditions"conditions under which the property was measured
    "UnitsName"English name for the units used
    "UnitsNotation"notation for the units used
    "UnitsStandardName"Mathematica standard name for the units used
    "Value"property value (default if no annotation is specified)
  • ChemicalData[{"name", "Compound"}] gives a list of available chemicals that contain the element with the specified name.
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