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Calcium Disilicide
CAS: 12013-56-8 | CaSi2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12013-56-8
Molecular Formula:
CaSi2
Molecular Weight:
96.25 g/mol
Names and Synonyms:
Calcium Disilicide
Calcium silicide (Ca0.5Si)
CaSi2
Calcium disilicide (CaSi2)
Calcium disilicide
Calcium silicide (CaSi2)
Identifiers:
SMILES:
[Ca].[Si].[Si]
InChI:
InChI=1S/Ca.2Si
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.25 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.91644404 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.1424 | RDKit |
| molecular_mass | 96.25 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_disilicide None | Legacy Database |
| cas-canonical-smile | [Si]#[Ca]#[Si] None | Legacy Database |
| cas-inchi | InChI=1S/Ca.2Si None | Legacy Database |
| cas-inchi-key | InChIKey=HAUJAPUPPYHUGS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 1033 °C None | Legacy Database |
| cas-name | Calcium silicide (CaSi2) None | Legacy Database |
| wikipedia-name | Calcium disilicide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.262 | RDKit |
