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Molecule
Calcium Sulfate Hemihydrate
CAS: 10034-76-1 · H4CaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10034-76-1
- Molecular Formula
- H4CaO5S
- Molecular Mass
- 156.17 g/mol
Identifiers
CAS Registry Number
10034-76-1
SMILES
O.O=S(=O)(O)O.[Ca]
InChI Key
UUWIFXJTCZMVKD-UHFFFAOYSA-N
InChI
InChI=1S/Ca.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2
Names and Synonyms
- Calcium Sulfate Hemihydrate Common Name
- Sulfuric acid, calcium salt, hydrate (2:2:1) Synonym
- Sulfuric acid, calcium salt (1:1), hemihydrate Synonym
- Calcium sulfate hemihydrate Synonym
- Calcium sulfate (CaSO4) hemihydrate Synonym
- Calcium sulfate (CaSO4) hydrate (2:1) Synonym
- Calcium sulfate hemihydrate (CaSO4.0.5H2O) Synonym
- P 23 (sulfate) Synonym
- P 23 Synonym
- Keramod A 20 Synonym
- Prestia 23 Synonym
- BonePlast Synonym
- ZP 151 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.17 g/mol | CAS Common Chemistry |
| 156.17199999999997 g/mol | RDKit | |
| 156.172 g/mol | RDKit | |
| 158.181 g/mol | chempirical lib | |
| 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 |
| 106.1 Ų | RDKit | |
| 115.83 Ų | chempirical lib | |
| LogP | -1.8582999999999998 | RDKit |
| -1.8583 | RDKit | |
| Molar Refractivity | 23.5452 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.940535208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 156.17 g/mol; density = 2.690 g/mL. Edit any field — others recompute live.
