<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:47 UTC</creation_date>
  <update_date>2025-11-18 23:46:41 UTC</update_date>
  <accession>FDB013561</accession>
  <name>Tricalcium silicate</name>
  <description>Anticaking agent for table salt</description>
  <synonyms>
    <synonym>Alite</synonym>
    <synonym>Basic calcium silicate</synonym>
    <synonym>C3S</synonym>
    <synonym>Calcium oxide silicate</synonym>
    <synonym>Calcium oxide silicate (Ca3O(SiO4))</synonym>
    <synonym>Calcium silicate (Ca3SiO5)</synonym>
    <synonym>Calcium silicon oxide (Ca3SiO5)</synonym>
    <synonym>Natural alite</synonym>
    <synonym>Silicic acid (H6SiO5), calcium salt (1:3)</synonym>
    <synonym>Silicic acid (H6SiO5), tricalcium salt</synonym>
    <synonym>Tricalcium silicate</synonym>
    <synonym>Tricalcium silicon pentaoxide</synonym>
  </synonyms>
  <chemical_formula>Ca3O5Si</chemical_formula>
  <average_molecular_weight>228.317</average_molecular_weight>
  <monisotopic_moleculate_weight>227.839273108</monisotopic_moleculate_weight>
  <iupac_name>dicalcium oxocalcium silicate</iupac_name>
  <traditional_iupac>dicalcium calcium oxide orthosilicate</traditional_iupac>
  <cas_registry_number>12168-85-3</cas_registry_number>
  <smiles>[Ca++].[Ca++].O=[Ca].[O-][Si]([O-])([O-])[O-]</smiles>
  <inchi>InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;</inchi>
  <inchikey>BCAARMUWIRURQS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkaline earth metal silicates. These are inorganic compounds in which the largest oxoanion is silicate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.</description>
    <direct_parent>Alkaline earth metal silicates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Alkaline earth metal oxoanionic compounds</class>
    <sub_class>Alkaline earth metal silicates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic calcium salts</alternative_parent>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Metalloid salts</alternative_parent>
      <alternative_parent>Miscellaneous silicates</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkaline earth metal silicate</substituent>
      <substituent>Inorganic calcium salt</substituent>
      <substituent>Inorganic metalloid salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Silicate</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 2150°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-2.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.82</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>dicalcium oxocalcium silicate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>228.317</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>227.839273108</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].[Ca++].O=[Ca].[O-][Si]([O-])([O-])[O-]</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Ca3O5Si</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>BCAARMUWIRURQS-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>92.24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>5.77</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.14</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
