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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 Weight:
138.15699999999998 g/mol
Names and Synonyms:
Calcium Sulfate
NP-S 15
NP-S 04E
NP-M 02
BKL-B 6D556CL1
NP-M 02I30
NW 20
NW 10
NP-S 04
CaSO4
NP-MO 1
E 541
TR 100 (sulfate)
NP-M 01
SK 10
NP-S 02
HG 2 (sulfate)
HG 2
CAB 30
JAX CS
KemWhite CG 80
GR (sulfate)
GR
Calmatrix
Capset
D 1 (sulfate)
D 1
SurgiPlaster
Raddichem 27
CoCoat P 80HB
Franklin Fiber H 45
D 101A (sulfate)
Oparex 10
D 101A
Osteoset
CAS 20-4
CA 5
CA 5 (sulfate)
A 30
CAS 20
A 30 (sulfate)
SSS-A
Denka Sigma 1000
Basic calcium sulfate
Sulfuric acid calcium(2+) salt (1:1)
Sulfuric acid calcium salt
Thiolite
Drierite
Calcium sulfate (1:1)
Calcium sulfate (CaSO4)
Crysalba
Calcium sulphate
Calcium sulfate
Sulfuric acid, calcium salt (1:1)
Identifiers:
SMILES:
O=S(=O)(O)O.[Ca]
InChI:
InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)
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 | 138.16 g/mol | Legacy Database |
| density | 2.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Calcium_sulfate None | Legacy Database |
| cas-canonical-smile | [Ca].O=S(=O)(O)O None | Legacy Database |
| cas-density | 2.960 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=GJYLKIZKRHDRER-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 1450 °C None | Legacy Database |
| cas-name | Calcium sulfate None | Legacy Database |
| LogP | -1.0335999999999999 | RDKit |
| wikipedia-name | Calcium sulfate None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.15699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.929970524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 74.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.9314 | RDKit |
