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Calcium Sulfate Hemihydrate
CAS: 10034-76-1 | H4CaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10034-76-1
Molecular Formula:
H4CaO5S
Molecular Mass:
156.17 g/mol
Names and Synonyms:
Calcium Sulfate Hemihydrate
Sulfuric acid, calcium salt, hydrate (2:2:1)
Sulfuric acid, calcium salt (1:1), hemihydrate
Calcium sulfate hemihydrate
Calcium sulfate (CaSO4) hemihydrate
Calcium sulfate (CaSO4) hydrate (2:1)
Calcium sulfate hemihydrate (CaSO4.0.5H2O)
P 23 (sulfate)
P 23
Keramod A 20
Prestia 23
BonePlast
ZP 151
Identifiers:
SMILES:
O.O=S(=O)(O)O.[Ca]
InChI:
InChI=1S/Ca.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2
Key Properties
Density
2.69 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.17 g/mol | CAS Common Chemistry |
| 156.17199999999997 g/mol | RDKit | |
| 155.940535208 g/mol | RDKit | |
| Density | 2.69 g/cm³ | CAS Common Chemistry |
| 2.69 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ca].O=S(=O)(O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/Ca.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UUWIFXJTCZMVKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Calcium sulfate hemihydrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.10000000000001 Ų | RDKit |
| LogP | -1.8582999999999998 | RDKit |
| Molar Refractivity | 23.5452 | RDKit |
