ChemicalData

For general access to the Wolfram Knowledgebase, use entities of type Chemical instead of 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.

Details

  • Chemicals can be specified by their common names such as "Water" or "AceticAcid", registry numbers such as "CID962" or "CAS7732-18-5", IUPAC-like names such as "2Methylpropane", 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[].
  • 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:
  • "ColorStructureDiagram"2D bond connectivity diagram
    "FormattedName"common name in formatted form
    "Formula"molecular formula in display form
    "FormulaString"molecular formula as a string
    "HillFormula"compound formula in Hill order for display
    "HillFormulaString"compound formula in Hill order as a string
    "IUPACName"IUPAC name
    "Memberships"entity classes containing chemical
    "MolarMass"molar mass in grams per mole
    "Name"common English name
  • Basic physical properties include:
  • "BoilingPoint"boiling temperature
    "Density"density
    "DielectricConstant"dielectric constant
    "DipoleMoment"dipole moment
    "ElectronAffinity"electron affinity
    "LightSpeed"speed of light within chemical
    "MeanFreePath"mean free path assuming Maxwell-Boltzmann velocity distribution
    "MeltingPoint"melting temperature
    "MolarMass"molar mass in grams per mole
    "MolarVolume"molar volume
    "MolecularMass"molecular mass in atomic mass units
    "OdorThreshold"odor threshold in parts per million
    "OdorType"odor description as a string
    "Phase"naturally occurring phase
    "ProtonAffinity"proton affinity
    "RefractiveIndex"index of refraction
    "Resistivity"resistivity
    "SurfaceTension"surface tension for liquids
    "VaporDensity"density relative to air density
    "VaporPressure"vapor pressure
    "Viscosity"dynamic viscosity
  • Thermal properties include:
  • "CombustionHeat"heat of combustion
    "CriticalPressure"pressure at critical point
    "CriticalTemperature"temperature at critical point
    "FusionHeat"heat of fusion
    "ThermalConductivity"thermal conductivity
    "VanDerWaalsConstants"list of van der Waals , constants
    "VaporizationHeat"heat of vaporization
  • Solution properties in water include:
  • "AcidityConstants"acid dissociation constants
    "HenryLawConstant"Henry's Law constant
    "HildebrandSolubility"Hildebrand solubility parameter constant
    "LogAcidityConstants"acid dissociation constants in negative log units
    "pH"measure of acidity/alkalinity
    "Solubility"solubility mass fraction in water
  • If not otherwise specified, physical properties are given for standard temperature and pressure.
  • Molecular visualization properties include:
  • "BlackStructureDiagram"2D structure diagram with black coloring
    "CHBlackStructureDiagram"2D structure diagram with black coloring and explicit hydrogens and carbons
    "CHColorStructureDiagram"2D structure diagram with explicit hydrogens and carbons
    "ColorStructureDiagram"2D bond connectivity diagram
    "MoleculePlot"3D molecular structure plot
    "SpaceFillingMoleculePlot"3D space-filling molecular structure plot
  • Molecular structure properties include:
  • "AdjacencyMatrix"bond connectivity adjacency matrix
    "AtomPositions"list of 3D coordinates of atoms in picometers
    "BondEnergies"list of bond energies by type
    "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
    "NetCharge"net charge
    "NonStandardIsotopeNumbers"list of non-standard isotope mass numbers present
    "NonStandardIsotopeTally"tally of non-standard isotopes present
    "SMILES"canonical SMILES structure string
    "StructureGraph"bond connectivity graph
    "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"number 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 Wolfram Language name (e.g. "CitricAcid")
  • Material safety properties include:
  • "AutoignitionPoint"autoignition temperature
    "DOTHazardClass"DOT hazard class (0.x - 9.x)
    "DOTNumbers"list of DOT (UN) numbers
    "FlashPoint"flash point temperature
    "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:
  • "Codons"list of nucleotide triplets
    "IsoelectricPoint"isoelectric point
    "SideChainLogAcidityConstant"side-chain acidity constant
  • Region-related properties include:
  • "BoundaryMeshRegion"boundary mesh representation
    "MeshRegion"mesh representation
    "Region"geometric region
  • 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"Wolfram Language 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.

Examples

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Basic Examples  (4)

The basic structure diagram for caffeine:

3D molecular plot for caffeine:

3D space-filling molecular plot for caffeine:

Molar mass of caffeine:

Scope  (30)

Names and Classes  (11)

Obtain a list of chemical names:

Use string expressions to find compounds:

A chemical can be specified by its standard Wolfram Language name, registry ID, or formula:

Obtain a list of alternate standard Wolfram Language names:

Use an alternate name as input:

Find the English name of a chemical:

Obtain a list of alternate English names:

Find the IUPAC name:

Find the list of chemical classes:

Find the list of chemicals belonging to a class:

Test whether a chemical belongs to a class:

A list of strontium compounds:

Chlorine compounds:

Structure  (3)

Color structure diagram:

Get the structure diagram with visible carbon and hydrogen atoms for a molecule:

Plot the three-dimensional structure of two enantiomers:

Structure diagram for a more complicated molecule:

Three-dimensional structure:

Identifiers  (4)

Get the common chemical formula:

Hill ordered formula:

Find the SMILES string:

Find the InChI string:

Find constitutional isomers:

Properties  (6)

Find ionized products of a chemical:

Get the list of isotopically labeled atoms in a chemical:

View the structure diagram of a heavy molecule:

Get the list of elements in a chemical:

A tally of elements:

Obtain a tally of bond types:

Compare with a structure diagram:

Obtain the molecular graph edge rules:

The bond orders for each edge:

Find the type of atom at each graph vertex:

The formal charges of the atoms:

Find the adjacency matrix:

The list of atoms for the matrix:

Properties and Annotations  (4)

Get a list of properties for a particular chemical:

Get a short textual description of a property:

Get a longer textual description:

The actual value:

Find the units in which a property value is given:

Get units in proper textual form:

Get units as notation:

Uncertainty is represented using Interval:

Property Values  (2)

A property value can be any valid Wolfram Language expression:

A property that is not available for a chemical has the value Missing["NotAvailable"]:

Generalizations & Extensions  (2)

Specify a chemical registry number using a list form:

Find compounds containing a specified element using a string:

Applications  (5)

Find the distribution of molar mass:

The distribution of boiling points:

Investigate the structure of acid molecules:

Explore different molecule isotopes:

Systematically explore boiling point versus density for different chemical classes:

Find stereoisomers for the formula "C5H10":

Properties & Relations  (7)

Use Table to obtain the property values for a list of chemicals:

The same thing using Map:

Get values of multiple properties for a list of chemicals:

Display the data as a formatted table using Grid and Text:

Use DeleteCases to filter out missing data:

Alternatively, use Cases with Except to filter out missing data:

Use ListPlot to plot a list of property values:

Missing data is automatically excluded in plotting functions:

Use Tooltip to label individual data points:

Use ElementData to get additional properties of the chemical elements:

Use IsotopeData to find detailed information about the nuclear isotopes:

Possible Issues  (2)

Using nonstandard chemical and property names will not work:

Use string functions to find the standardized names:

Arithmetical operations cannot be carried out on Missing entries:

Remove the Missing entries before performing operations:

Neat Examples  (1)

Find chemical isomers of pyridines in a network based on bond tally matches:

Introduced in 2007
 (6.0)
 |
Updated in 2008
 (7.0)
2016
 (11.0)