Titanium dioxide

O2Ti, 79.865 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Inorganic compound6 measured properties

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: O₂Ti
Molecular weight: 79.865 g/mol
Exact mass: 79.937776 g/mol
SMILES: O=[Ti]=O
InChI: InChI=1S/2O.Ti
InChIKey: GWEVSGVZZGPLCZ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Measured properties

Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.

Boiling Point: 4532 to 5432 °F at 760 mmHg (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 2500-3000 °Cmeasured · Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. B-140; 2500-3000 °Cmeasured · reference compound database; 2600-3000 °Cmeasured · reference compound database; 4532-5432 °Fmeasured · reference compound database; 4532-5432 °Fmeasured · reference compound database
Melting Point: 3380 °F (decomposes) (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 1855 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1755; 1855 °Cmeasured · reference compound database; 1855 °Cmeasured · reference compound database; 3326-3362 °Fmeasured · reference compound database; 1843 °Cmeasured · reference compound database; 3326-3362 °Fmeasured · reference compound database
Solubility: less than 1 mg/mL at 68 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; Insoluble in water and organic solvents. Dissolves slowly in hydrofluoric acid and in hot concentrated sulphuric acid.measured · reference compound database; Insoluble in watermeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1755; Soluble in hot concentrated sulfuric acid; in hydrofluoric acid; insoluble in hydrochloric acid, nitric acid or diluted sulfuric acidmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1755; INSOL IN ORG SOLVENTSmeasured · American Hospital Formulary Service. Volumes I and II. Washington, DC: American Society of Hospital Pharmacists, to 1984., p. 84:2412; SOLUBLE IN ALKALImeasured · Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. B-140; Solubility in water: nonemeasured · reference compound database; Insolublemeasured · reference compound database
Density: 3.9 to 4.2 (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 4.23measured · Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 4-94; White, orthorhombic crystals; density: 4.17 g/cu cm /Titanium(IV)oxide (Brookite)/measured · Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 94th Edition. CRC Press LLC, Boca Raton: FL 2013-2014, p. 4-96; 3.9-4.3 g/cm³measured · reference compound database; 4.26measured · reference compound database; 4.23 @25 °Cmeasured · reference compound database; 4.26measured · reference compound database
Vapor Pressure: 0 mmHg at 68 °F Essentially (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 0 mmHg (approx)measured · reference compound database; 0 mmHg (approx)measured · reference compound database
Refractive Index: ANATASE: INDEX OF REFRACTION (NA): 2.554; 2.493; SPECIFIC GRAVITY: 3.84; BROOKITE: INDEX OF REFRACTION (NA): 2.583; 2.586; 2.741; SPECIFIC GRAVITY: 4.17 RUTILE: SPECIFIC GRAVITY: 4.26; INDEX OF REFRACTION (NA): 2.616; 2.903measured · Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. B-140; Reactivity depends on previous heat treatment; prolonged heating produces less soluble material; made soluble by fusion with potassium bisulfate or alkali hydroxides or carbonates to form alkali titanates; Index of refraction: 2.7 (Titania crystals)measured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1755; When substantially pure, a massive single crystal (boule) of rutile has properties of precious gem with a very light straw color and with reflectance, refraction and brilliance measuring greater than those of a diamond. ... high opacity and tinting values are claimed for rutile-like pigments.measured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1755; INDEX OF REFRACTION: 2.616; 2.903measured · Weast, R.C. (ed.) Handbook of Chemistry and Physics. 69th ed. Boca Raton, FL: CRC Press Inc., 1988-1989., p. B-140

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: -0.2401calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 34.14 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 1.373 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.376calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Ti Titanium1 atom · 59.9% by mass
O Oxygen2 atoms · 40.1% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 3
Total atoms, hydrogen included: 3
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Titanium dioxide yet.

Other names for it

No systematic name is recorded.

The sources also call it Titania, Titanium(IV) oxide, Titanium White, Titafrance, Titandioxid, Flamenco, Hombitan, Tiofine, Tioxide, Tipaque, Titanox, Rayox.

Structurally related

Nothing structurally close to Titanium dioxide has a page here yet.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.