calcium dihydrogen carbonate

• ChemBase ID: 126329
• Molecular Formular: C2H2CaO6
• Molecular Mass: 162.11168
• Monoisotopic Mass: 161.94772876
• SMILES: [Ca+2].[O-]C(=O)O.[O-]C(=O)O
• Canonical SMILES: [O-]C(=O)O.[O-]C(=O)O.[Ca+2]
• InChI: InChI=1S/2CH2O3.Ca/c2*2-1(3)4;/h2*(H2,2,3,4);/q;;+2/p-2
• InChIKey: NKWPZUCBCARRDP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium dihydrogen carbonate
• IUPAC Traditional name: calcium dibicarbonate
• Synonyms: Calcium bicarbonate; Calcium bicarbonate

Database IDs

• PubChem SID: 162220667
• PubChem CID: 10176262
• Chemspider ID: 8351767
• Wikipedia Title: Calcium_bicarbonate

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 20.3353 cm^3
• Polarizability: 3.759794 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 16.1 g/100 mL (0 °C) ; 16.6 g/100 mL (20°C) ; 18.4 g/100 mL (100 °C) in water
• Flash Point: Non-Flammable

Safety Information

• Risk Statements: R36
• Main Hazard: Irritant