calcium oxalate

• ChemBase ID: 126349
• Molecular Formular: C2CaO4
• Molecular Mass: 128.097
• Monoisotopic Mass: 127.94224946
• SMILES: C(=O)(C(=O)[O-])[O-].[Ca+2]
• Canonical SMILES: [O-]C(=O)C(=O)[O-].[Ca+2]
• InChI: InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
• InChIKey: QXDMQSPYEZFLGF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium oxalate
• IUPAC Traditional name: calcium oxalate
• Synonyms: Calcium oxalate

Database IDs

• CAS Number: 25454-23-3
• PubChem SID: 162220685
• PubChem CID: 16212978; 33005
• CHEBI ID: 60579
• Chemspider ID: 30549
• Wikipedia Title: Calcium_oxalate

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 36.1128 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 6.7 mg/L (20 °C) in water
• Apperance: white solid
• Melting Point: 200 °C, decomposes (monohydrate)
• Density: 2.12 g/cm^3, anhydrous; 2.12 g/cm^3, monohydrate