sulfonylideneoxidane; sulfuric acid

• ChemBase ID: 136318
• Molecular Formular: H2O7S2
• Molecular Mass: 178.14168
• Monoisotopic Mass: 177.9241944
• SMILES: OS(=O)(=O)O.O=S(=O)=O
• Canonical SMILES: OS(=O)(=O)O.O=S(=O)=O
• InChI: InChI=1S/H2O4S.O3S/c1-5(2,3)4;1-4(2)3/h(H2,1,2,3,4)
• InChIKey: HIFJUMGIHIZEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfonylideneoxidane; sulfuric acid
• IUPAC Traditional name: sulfur trioxide; sulfuric acid
• Synonyms: Oleum; Sulfuric acid, fuming; 发烟硫酸; 硫酸，发烟

Database IDs

• CAS Number: 8014-95-7
• MDL Number: MFCD00137792
• Beilstein Number: 2037554
• PubChem SID: 24856355; 24858586; 24867243; 24859401; 24863393; 24861913; 162230588
• PubChem CID: 24681

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 13.7708 cm^3
• Polarizability: 6.279968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to very light brown
• Density: 1.90 g/mL at 20 °C; 1.925 g/mL at 25 °C(lit.)
• Vapor Pressure: 2 mmHg ( 25 °C)
• Vapor Density: 3 (vs air)

Safety Information

• RTECS: WS5605000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1831
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 14-35-37
• Safety Statements: 26-30-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1831 8/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≤87% total SO3 basis; 12.0-17.0% free SO3 basis (ACS specification); 15% free SO3 basis; 18.0-24.0% free SO3 basis (ACS specification); 20% free SO3 basis; 20-30% free SO3 basis; 26.0-29.5% free SO3 basis (ACS specification); 28.0-32.0% free SO3 basis (with NaOH); 30% free SO3 basis; 65.5-68.0% free SO3 basis (with NaOH)
• Concentration: 30.0-33.0%; 60.0-63.0%
• Grade: ACS reagent; JIS special grade; puriss. p.a.; reagent grade; SAJ first grade
• Ignition Residue: ≤0.002%; ≤0.01%
• Impurities: ≤0.0002% ammonium (NH4); ≤0.0005% heavy metals (as Pb)
• Cation Traces: As: ≤0.03 mg/kg; As: ≤0.03 ppm; Fe: ≤2 ppm; Fe: ≤50 mg/kg; NH4+: ≤3 ppm
• Antion Traces: chloride (Cl-): ≤5 mg/kg; nitrate (NO3-): ≤1 ppm
• Linear Formula: H2SO4 · (SO3)x

DETAILS

Sigma Aldrich - 778990

Caution
may contain particle

Sigma Aldrich - 357413

Caution
may contains particles

Sigma Aldrich - 435597

Packaging
500 g in glass bottle

Sigma Aldrich - 323551

Packaging
500 g in PVC coated