:Chemical formula

A chemical formula describes an atom or a molecule such as Fe or FeCl₃ or 3FeCl₃. They are not to be confused with Type:Chemical equation which are a concatenation of chemical formulas.

Syntax of chemical formulas (in chemistry)

• The formula is a concatenation of atom names. Each of these can have a subscript that defines the number of the atom's occurrences in the molecule.
• A number at the beginning of the formula indicates the number of molecules/atoms/mols e.g. 3KCl.
• Representation as ion e.g. Mg²⁺.
• Representation as isotope e.g. ⁴⁸Ti³⁺ is the ion of titanium-48. Isotopes can only be given for elements, not for molecules.
• Molecules in a molecule can have an index e.g. Mg(NO₃)₂
• The state of matter ((g)as, (l)iquid, (s)olid, (aq)ueous) can optionally be defined.

Chemical formulas in the wiki

There is a simple syntax for chemical formulas in the wiki.

• Elements are the standardized abbreviations for elements where the first letter is always uppercase e.g. Fe.
• Subscripts are simply appended to the element e.g. H2 (=> H₂)
• Isotopes of elements are defined like this:
  • 48^Ti (=>⁴⁸Ti).
  • The element can have an index e.g. 48^Ti3 (=> ⁴⁸Ti₃).
  • Ions of isotopes are defined like this: 48^Ti^2+ (=> ⁴⁸Ti²⁺).
  • This can also be combined with an index for the element.
  • Isotopes can not be defined for molecules
• Elements can be combined to molecules by just concatenating them e.g. KCl.
• Elements can have indices in a molecule e.g. H2O (=>H₂O)
• Molecules can be grouped within molecules e.g. Mg(NO3)2 (=> Mg(NO₃)₂) Nested brackets are allowed.
• Molecules can be radicals e.g. .OOH (=> •OOH) or CH3. (=> CH₃•)
• Molecules can have double or triple connections e.g. CH2=CH2 (=> CH₂₌CH_{) or CH2=-CH2 (=> CH2≡CH2)}
• Ions can also be defined for molecules e.g SO4^3+ (=> SO₄³⁺)
• The amount of elements, isotopes and molecules can be given by a number in front of them e.g. 2 H2O or 2H2O (=> 2 H₂O)
• Sometimes a variable is needed for the amount. In this case the number can be replaced by an n e.g. nH2O. There can also be factors for variable amounts e.g. 2nH2O.
• The state of all matter can be appended e.g. NaCl(aq) (=> NaCl_(aq)). These are the possible states:
  • (g) gas
  • (l) liquid
  • (s) solid
  • (aq) aqueous

Each of these four descriptions can be arbitrarily augmented e.g. (conc. aq, 98%). There must be no further brackets within the state's description.

Spacing

• Spaces are allowed between the number and the molecule.
• Within a molecule there must be no spaces.
• There must be no spaces in and around the exponent of isotopes and ions.

Type for chemical formula

The wiki offers the type Type:Chemical formula. Attributes with this type are checked for correctness with the rules above.

Grammar for chemical formulas as wiki text

(Elements in brackets [] are optional)

• Chemical formula: CF := N ' ' M[SOM]
• Number of molecules/atoms/mols: N := number ['n']
• Molecule: M := ED | '('M')'number | MM | M MC M | M ION | ["."] M ["."]]
• Molecule connection: MC := '=' | '=-'
• Element descriptor: ED := [I]E[number] | [I]E[number][ION]
• Isotope: I := number '^'
• Ion: ION := '^'[number]{'+'|'-'}
• Element: E := Symbol of all chemical elements
• State of matter: SOM := '(' [SOMMOD NOTALPHANUM] 'g' [NOTALPHANUM SOMMOD] ')' |

'(' [SOMMOD NOTALPHANUM] 'l' [NOTALPHANUM SOMMOD] ')' |

'(' [SOMMOD NOTALPHANUM] 's' [NOTALPHANUM SOMMOD] ')' |

'(' [SOMMOD NOTALPHANUM] 'aq' [NOTALPHANUM SOMMOD] ')'

• State of matter modifier:

SOMMOD := any string but "(" and ")"

NOTALPHANUM := anything but letters nor digits

Testing chemical formulas

Below is a set of expressions in wiki text for chemical formulas. The attribute has formula must have the type Type:Chemical formula. Formulas that are rejected by the parser are rendered in a box. Error messages will be displayed in the fact box.

''''x' has the same meaning as '*''''

[[has equation:=2nH2O(l) -> 2Fe2O3xnH2O(s)]]

[[has equation:=2nH2O(l) -> 2Fe2O3*nH2O(s)]]

'''The former meaning of 'x' as variable is now written as 'n':'''

[[has formula:= nMg(aq)]]

[[has formula:= 2nMg(aq)]]

'''Arbitrary modifiers for states of matter:'''

* Correct
[[has formula:= H2O(conc.aq,98%)]]
[[has formula:= H2O(conc aq 98%)]]
[[has formula:= H2O(aq,conc.)]]
[[has formula:= H2O(98% aq)]]
* Wrong
[[has formula:= H2O(concaq,98%)]]
[[has formula:= H2O(conc aq98%)]]
[[has formula:= H2O((conc) aq98%)]]
[[has formula:= H2O(solid)]]

'''Connections:'''

* Correct

[[has formula:= CH2=CH2]]
[[has formula:= CH2=-CH2]]

* Wrong
[[has formula:= CH2==CH2]]
[[has formula:= CH2==-CH2]]
[[has formula:= CH2-=CH2]]

'''Radicals:'''

[[has equation:=C2H5. + O2 -> C2H4 + .OOH]]

'''Elements'''

* Correct

[[has formula:= Mg]]

[[has formula:= 2Mg]]

[[has formula:= 2 Mg]]

[[has formula:= Mg(aq)]]

[[has formula:= 2Mg(aq)]]

[[has formula:= nMg(aq)]]

[[has formula:= 2nMg(aq)]]


* Wrong

[[has formula:= Mi]]

[[has formula:= Mg (aq)]]

[[has formula:= 2(aq)]]

'''Molecules'''

* Correct

[[has formula:= MgAg]]
[[has formula:= Mg2Ag3]]

* Wrong

[[has formula:= Mg Ag]]


'''Isotopes / Ions'''

* Correct

[[has formula:= 48^Ti]]

[[has formula:= 48^Ti3]]

[[has formula:= 48^Ti^2-]]

[[has formula:= 48^Ti3^2-]]

[[has formula:= 2 48^Ti^2-]]

* Wrong

[[has formula:= 48 ^ Ti]]

[[has formula:= 48^Ti3Ag4]]

[[has formula:= 48^Ti^2 -]]

[[has formula:= 48^Ti^ab]]

[[has formula:= Ti3-]]

[[has formula:= Ti3+]]


'''Molecule groups'''

* Correct

[[has formula:= Mg(NO3)2(l)]]

[[has formula:= Mg(((NO3)2)5)4(aq)]]

* Wrong

[[has formula:= Mg(((()NO3)2)5)4(aq)]]

[[has formula:= Mg(N)O3)2(l)]]

[[has formula:= Mg(NupQ3)2(l)]]

[[has formula:= Mg(N(O3)2(l)]]


'''Equation assigned to formula (wrong):'''

[[has formula := 4H + O2 -> 2H2O]]

'''Neither equation nor formula'''

[[has formula := 2Fe2O3*nH2O(s)]]