ChemicalFormula

ChemicalFormula[elem1n1,elem2n2,…|>]

represents a chemical species with ni atoms of the element elemi.

ChemicalFormula[chem]

returns the chemical formula corresponding to the given input.

ChemicalFormula[…,qual1val1,qual2val2 …|>]

represents a species whose qualifiers quali have values vali.

Details

  • Possible forms for elemi include:
  • Entity["Element",…]a chemical element
    "Fe","C",…an atomic symbol
  • Possible forms for quali include:
  • "NetCharge"net charge
    "Phase"phase of matter, e.g. "Solid", "Liquid", "Gas" or "Aqueous"
  • Possible forms for chem 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:
  • "ElementCounts"an association of "Element" count
    "FormulaDisplay"a display version of the formula, e.g. CH4
    "FormulaString"a string version of the formula, e.g. "CH4"
    "HillFormula"ChemicalFormula object following the Hill system
    "HillFormulaString"formula string following the Hill system
    "MolecularMass"molecular mass

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  (3)

Create a formula from an Entity:

Create a formula from a Molecule:

Create a formula from a string:

Include charge in the string:

Applications  (2)

Find entities with a given formula:

Visualize the result in 2D:

Search an external database for isomers:

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_2024_chemicalformula, author="Wolfram Research", title="{ChemicalFormula}", year="2021", howpublished="\url{https://reference.wolfram.com/language/ref/ChemicalFormula.html}", note=[Accessed: 21-November-2024 ]}

BibLaTeX

@online{reference.wolfram_2024_chemicalformula, organization={Wolfram Research}, title={ChemicalFormula}, year={2021}, url={https://reference.wolfram.com/language/ref/ChemicalFormula.html}, note=[Accessed: 21-November-2024 ]}