dicalcium hydrate disulfate

• ChemBase ID: 158536
• Molecular Formular: Ca2H2O9S2
• Molecular Mass: 290.29648
• Monoisotopic Mass: 289.8392056
• SMILES: O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ca+2].[Ca+2]
• Canonical SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].O.[Ca+2].[Ca+2]
• InChI: InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4
• InChIKey: ZOMBKNNSYQHRCA-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dicalcium hydrate disulfate
• IUPAC Traditional name: dicalcium hydrate disulfate
• Synonyms: Calcium sulfate hemihydrate; 硫酸钙 半水合物

Database IDs

• CAS Number: 10034-76-1
• EC Number: 231-900-3
• MDL Number: MFCD00799067
• PubChem SID: 162252672; 24847437
• PubChem CID: 3033839

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 11.5274 cm^3
• Polarizability: 6.037845 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: calcined

Safety Information

• German water hazard class: 1
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; 98%
• Grade: CP; purum
• Linear Formula: CaSO4 · 0.5H2O