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WOLFRAM

Wolfram Language & System Documentation Center
ChemicalFormula

ChemicalFormula[<|elem1n1,elem2n2,…|>]

represents a chemical species withni atoms of the elementelemi.

ChemicalFormula[chem]

returns the chemical formula corresponding to the given input.

ChemicalFormula[…,<|qual1val1,qual2val2,…|>]

represents a species whose qualifiersquali have valuesvali.

Details
Details and OptionsDetails and Options
Examples  
Basic Examples  
Scope  
Applications  
See Also
Related Guides
History
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ChemicalFormula

ChemicalFormula[<|elem1n1,elem2n2,…|>]

represents a chemical species withni atoms of the elementelemi.

ChemicalFormula[chem]

returns the chemical formula corresponding to the given input.

ChemicalFormula[…,<|qual1val1,qual2val2,…|>]

represents a species whose qualifiersquali have valuesvali.

Details

  • Possible forms forelemi include:
  • Entity["Element",…]a chemical element
    "Fe","C",…an atomic symbol
  • Possible forms forquali include:
  • "NetCharge"net charge
    "Phase"phase of matter, e.g."Solid","Liquid","Gas" or"Aqueous"
  • Possible forms forchem include:
  • "FeSO4","CH4",…a formula string
    Molecule[…]a molecule
    Entity["Chemical",…]a chemical entity
    BioSequence[…]a biomolecular sequence
  • ChemicalFormula[…]["prop"] will return the value for the specified property.
  • Possible values for"prop" include:
  • "AtomCount"number of atoms
    "ElectronCount"number of electrons
    "ElementCounts"an association of"Element"count
    "EmpiricalFormula"aChemicalFormula with the simplest whole number ratio of atoms
    "FormulaDisplay"a display version of the formula, e.g.CH4
    "FormulaString"a string version of the formula, e.g."CH4"
    "HillFormula"aChemicalFormula following the Hill system
    "HillFormulaString"formula string following the Hill system
    "MolarMass"molar mass
    "MolecularMass"molecular mass
    "NetCharge"net charge
    "ProtonCount"number of protons

Examples

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Basic Examples  (4)

Create a chemical formula object from a string:

Find its molecular mass:

Create a chemical formula from element counts, applying the charge as an annotation:

Convert a formula to a Hill formula:

Find isomers of heptane in the Wolfram Knowledgebase:

Scope  (4)

Create a formula from anEntity:

Create a formula from aMolecule:

Create a formula from a string:

Include charge in the string:

Find the chemical formula for 1,4-naphthalenedicarboxylic acid:

Convert this to Hill form, listing carbon, then hydrogen, then all other elements in alphabetical order:

Find the empirical formula:

Find the ratio of molecular masses:

Applications  (2)

Find entities with a given formula:

Visualize the result in 2D:

Search an external database for isomers:

See Also

ChemicalReaction FindIsomers Molecule Entity

Entity Types:Chemical

Related Guides

History

Introduced in 2021(13.0)

Wolfram Research (2021), ChemicalFormula, Wolfram Language function, https://reference.wolfram.com/language/ref/ChemicalFormula.html.

Text

Wolfram Research (2021), ChemicalFormula, Wolfram Language function, https://reference.wolfram.com/language/ref/ChemicalFormula.html.

CMS

Wolfram Language. 2021. "ChemicalFormula." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/ChemicalFormula.html.

APA

Wolfram Language. (2021). ChemicalFormula. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/ChemicalFormula.html

BibTeX

@misc{reference.wolfram_2025_chemicalformula, author="Wolfram Research", title="{ChemicalFormula}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/ChemicalFormula.html}", note=[Accessed: 29-November-2025]}

BibLaTeX

@online{reference.wolfram_2025_chemicalformula, organization={Wolfram Research}, title={ChemicalFormula}, year={2021}, url={https://reference.wolfram.com/language/ref/ChemicalFormula.html}, note=[Accessed: 29-November-2025]}

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