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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 Weight:
147.30100000000002 g/mol
Names and Synonyms:
Calcium Zirconate
Ticon 110
Calcium zirconate
Calcium zirconate (CaZrO3)
Calcium metazirconate (CaZrO3)
Calcium zirconium trioxide
Zirconate (ZrO32-), calcium (1:1)
Calcium zirconate(IV) (CaZrO3)
Calcium zirconium oxide (CaZrO3)
CZ 03
Calcium zirconium oxide Ca0.5Zr0.5O1.5
CZ-TH
CZ 05
Identifiers:
SMILES:
[Ca].[O].[Zr]
InChI:
InChI=1S/Ca.O.Zr
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.30 g/mol | Legacy Database |
| cas-canonical-smile | [O].[Ca].[Zr] None | Legacy Database |
| cas-density | 4.57-4.68 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/Ca.O.Zr None | Legacy Database |
| cas-inchi-key | InChIKey=RRIMGODMAAWCPF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Calcium zirconate None | Legacy Database |
| LogP | -0.5021 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.30100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.86221 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.5 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 6.440499999999999 | RDKit |
