dicalcium silicate

• ChemBase ID: 126353
• Molecular Formular: Ca2O4Si
• Molecular Mass: 172.2391
• Monoisotopic Mass: 171.88176697
• SMILES: [Ca+2].[Ca+2].[O-][Si]([O-])([O-])[O-]
• Canonical SMILES: [O-][Si]([O-])([O-])[O-].[Ca+2].[Ca+2]
• InChI: InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4
• InChIKey: JHLNERQLKQQLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicalcium silicate
• IUPAC Systematic name: Dicalcium silicate
• IUPAC Traditional name: dicalcium orthosilicate
• Synonyms: Belite; Calcium orthosilicate; Grammite; Micro-cell; Silene; Silicic acid calcium salt; Calcium silicate

Database IDs

• CAS Number: 1344-95-2
• EC Number: 235-336-9
• PubChem SID: 162220688
• PubChem CID: 14941
• ATC CODE: A02AC02
• Chemspider ID: 14235
• KEGG ID: D03309
• MeSH Name: Calcium+silicate
• Unique Ingredient Identifier: S4255P4G5M
• Wikipedia Title: Calcium_silicate

CALCULATED PROPERTIES

• Acid pKa: 9.822076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6008205
• LogD (pH = 7.4): -2.6024313
• Log P: -2.6008
• Molar Refractivity: 5.7716 cm^3
• Polarizability: 5.5141354 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystals
• Melting Point: 1540°C
• Flash Point: Not applicable
• Std enthalpy of formation: -1630 kJ·mol^-1
• Std molar entropy: 84 J·mol^-1·K^-1

Safety Information

• Main Hazard: Irritant
• NFPA704:
  

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