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Molecule
Calcium Zirconate
CAS: 12013-47-7 · CaOZr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12013-47-7
- Molecular Formula
- CaOZr
- Molecular Mass
- 147.30 g/mol
Identifiers
CAS Registry Number
12013-47-7
SMILES
[Ca].[O].[Zr]
InChI Key
RRIMGODMAAWCPF-UHFFFAOYSA-N
InChI
InChI=1S/Ca.O.Zr
Names and Synonyms
- Calcium Zirconate Common Name
- Calcium zirconium oxide (CaZrO3) Synonym
- Calcium zirconate(IV) (CaZrO3) Synonym
- Zirconate (ZrO32-), calcium (1:1) Synonym
- Calcium zirconium trioxide Synonym
- Calcium metazirconate (CaZrO3) Synonym
- Calcium zirconate (CaZrO3) Synonym
- Calcium zirconate Synonym
- Ticon 110 Synonym
- CZ 05 Synonym
- CZ-TH Synonym
- Calcium zirconium oxide Ca0.5Zr0.5O1.5 Synonym
- CZ 03 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.30 g/mol | CAS Common Chemistry |
| 147.30100000000002 g/mol | RDKit | |
| 147.301 g/mol | RDKit | |
| 155.365 g/mol | chempirical lib | |
| Canonical SMILES | [O].[Ca].[Zr] | CAS Common Chemistry |
| Density | 4.57-4.68 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/Ca.O.Zr | CAS Common Chemistry |
| InChI Key | InChIKey=RRIMGODMAAWCPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium zirconate | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.5 Ų | RDKit |
| LogP | -0.5021 | RDKit |
| Molar Refractivity | 6.440499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.86221 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 147.30 g/mol. Edit any field — others recompute live.
