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Molecule
Calcium Sulfate
CAS: 7778-18-9 · H2CaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7778-18-9
- Molecular Formula
- H2CaO4S
- Molecular Mass
- 138.16 g/mol
Identifiers
CAS Registry Number
7778-18-9
SMILES
O=S(=O)(O)O.[Ca]
InChI Key
GJYLKIZKRHDRER-UHFFFAOYSA-N
InChI
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)
Names and Synonyms
- Calcium Sulfate Common Name
- Sulfuric acid, calcium salt (1:1) Synonym
- Calcium sulfate Synonym
- Calcium sulphate Synonym
- Crysalba Synonym
- Calcium sulfate (CaSO4) Synonym
- Calcium sulfate (1:1) Synonym
- Drierite Synonym
- Thiolite Synonym
- Sulfuric acid calcium salt Synonym
- Sulfuric acid calcium(2+) salt (1:1) Synonym
- Basic calcium sulfate Synonym
- Denka Sigma 1000 Synonym
- SSS-A Synonym
- A 30 (sulfate) Synonym
- CAS 20 Synonym
- A 30 Synonym
- CA 5 (sulfate) Synonym
- CA 5 Synonym
- CAS 20-4 Synonym
- Osteoset Synonym
- D 101A Synonym
- Oparex 10 Synonym
- D 101A (sulfate) Synonym
- Franklin Fiber H 45 Synonym
- CoCoat P 80HB Synonym
- Raddichem 27 Synonym
- SurgiPlaster Synonym
- D 1 Synonym
- D 1 (sulfate) Synonym
- Capset Synonym
- Calmatrix Synonym
- GR Synonym
- GR (sulfate) Synonym
- KemWhite CG 80 Synonym
- JAX CS Synonym
- CAB 30 Synonym
- HG 2 Synonym
- HG 2 (sulfate) Synonym
- NP-S 02 Synonym
- SK 10 Synonym
- NP-M 01 Synonym
- TR 100 (sulfate) Synonym
- E 541 Synonym
- NP-MO 1 Synonym
- CaSO4 Synonym
- NP-S 04 Synonym
- NW 10 Synonym
- NW 20 Synonym
- NP-M 02I30 Synonym
- BKL-B 6D556CL1 Synonym
- NP-M 02 Synonym
- NP-S 04E Synonym
- NP-S 15 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.16 g/mol | CAS Common Chemistry |
| 138.15699999999998 g/mol | RDKit | |
| 138.157 g/mol | RDKit | |
| 140.166 g/mol | chempirical lib | |
| Density | 2.96 g/cm³ | CAS Common Chemistry |
| 2.960 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calcium_sulfate | CAS Common Chemistry |
| Canonical SMILES | [Ca].O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GJYLKIZKRHDRER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1450 °C | CAS Common Chemistry |
| Name | Calcium sulfate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | -1.0335999999999999 | RDKit |
| -1.0336 | RDKit | |
| Molar Refractivity | 19.9314 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.929970524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 138.16 g/mol; density = 2.960 g/mL. Edit any field — others recompute live.
