ChemicalInstance

ChemicalInstance[chemical,<|qual1val1,qual2val2,|>]

represents a chemical whose qualifiers quali have values of vali.

ChemicalInstance[chemical,quantity]

represents a chemical quantified by quantity.

Details

  • Possible forms for chemical include:
  • Atom[…]an atom
    BioSequence[…]a biomolecular sequence
    ChemicalFormula[…]a molecular entity with the given formula
    Entity[…]a chemical entity
    ExternalIdentifier[…]an external identifier
    Molecule[…]a molecule
    "identifier"a systematic chemical name, SMILES or InChI string
  • Chemical entities include "Chemical", "Element", "Isotope", "Mineral" and "Protein".
  • Typical quali qualifiers include:
  • "Amount"amount of substance
    "AtomCount"number of atoms
    "Mass"mass
    "MassDensity"density
    "MoleculeCount"number of molecules
    "Phase"phase of matter
    "Pressure"pressure
    "Temperature"temperature
    "Volume"volume
  • The quali can be physical quantity names, a QuantityVariable expression or a "PhysicalQuantity" Entity.
  • Properties "prop" of a ChemicalInstance obtained by ChemicalInstance[…]["prop"] include:
  • "Amount"amount of substance
    "AtomCount"number of atoms
    "Chemical"chemical object
    "Mass"mass
    "MoleculeCount"number of molecules
    "Quantity"quantity object
    "Volume"volume
  • ChemicalInstance[chemical,assoc]["prop"] will return the value for the specified property in assoc.

Examples

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Basic Examples  (2)

Represent a solid silver nanoparticle containing 40 atoms:

Represent a measured amount of tin(IV) oxide using a milligram balance:

An equivalent specification:

Scope  (10)

Chemical Objects  (6)

Represent a gold nanoparticle containing 30 atoms:

Represent 3 milligrams of a DNA sequence:

Represent 3 mL of a new chemical with an empirical formula of :

Represent 50 micrograms of plutonium-239:

Represent solid uranium(VI) oxide using an ExternalIdentifier:

Represent 6 millimoles of tungsten hexamethyl:

Properties  (4)

Extract the chemical:

Extract the quantity:

Compute the quantity corresponding to an extensive physical property:

Get a chemical property using any qualifying data that is present:

Generalizations & Extensions  (2)

Compute the volume symbolically when the density is unknown:

Compute the amount of substance symbolically:

Applications  (1)

Compare the number of atoms in 2 mg of each stable isotope of tin:

Possible Issues  (1)

Properties of a chemical at a nonstandard temperature and pressure may be unavailable:

Wolfram Research (2022), ChemicalInstance, Wolfram Language function, https://reference.wolfram.com/language/ref/ChemicalInstance.html.

Text

Wolfram Research (2022), ChemicalInstance, Wolfram Language function, https://reference.wolfram.com/language/ref/ChemicalInstance.html.

CMS

Wolfram Language. 2022. "ChemicalInstance." Wolfram Language & System Documentation Center. Wolfram Research. https://reference.wolfram.com/language/ref/ChemicalInstance.html.

APA

Wolfram Language. (2022). ChemicalInstance. Wolfram Language & System Documentation Center. Retrieved from https://reference.wolfram.com/language/ref/ChemicalInstance.html

BibTeX

@misc{reference.wolfram_2023_chemicalinstance, author="Wolfram Research", title="{ChemicalInstance}", year="2022", howpublished="\url{https://reference.wolfram.com/language/ref/ChemicalInstance.html}", note=[Accessed: 18-April-2024 ]}

BibLaTeX

@online{reference.wolfram_2023_chemicalinstance, organization={Wolfram Research}, title={ChemicalInstance}, year={2022}, url={https://reference.wolfram.com/language/ref/ChemicalInstance.html}, note=[Accessed: 18-April-2024 ]}