ChemicalData - Wolfram Mathematica 8 Documentation

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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 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 gives the numerical value; ChemicalData 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
	"SpaceFillingMoleculePlot	three-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 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 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:

Molecular weight of caffeine:

The basic structure diagram for caffeine:

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3D molecular plot for caffeine:

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3D space-filling molecular plot for caffeine:

In[1]:=

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Molecular weight of caffeine:

In[1]:=

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Scope (31)

Obtain a list of chemical names:

Use string expressions to find compounds:

A chemical can be specified by its standard Mathematica name, registry ID, or molecular formula:

Obtain a list of alternate standard Mathematica 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:

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

Color structure diagram:

Plot the three-dimensional structure of two enantiomers:

Structure diagram for a more complicated molecule:

Three-dimensional structure:

Get the common chemical formula:

Hill ordered formula:

Get the chemical formula in standard notation:

Hill ordered formula:

Find the SMILES string:

Find the InChI string:

Find constitutional isomers:

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 sorted by atomic weight:

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:

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:

A property value can be any valid Mathematica expression:

A property that is not available for a chemical has the value Missing

Generalizations & Extensions (3)

Obtain a property value using the

annotation:

Specify a chemical registry number using a list form:

Find compounds containing a specified element using a string:

Applications (5)

Find the distribution of molecular weights:

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 "C5H8":

Properties & Relations (8)

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:

Explore families of graphs using GraphData:

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: