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Molecule
Perfluorodecanoic Acid
CAS: 335-76-2 · C10HF19O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335-76-2
- Molecular Formula
- C10HF19O2
- Molecular Mass
- 514.08 g/mol
Identifiers
CAS Registry Number
335-76-2
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
PCIUEQPBYFRTEM-UHFFFAOYSA-N
InChI
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
Names and Synonyms
- Perfluorodecanoic Acid Synonym
- Decanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro- Synonym
- Decanoic acid, nonadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acid Synonym
- Perfluorodecanoic acid Synonym
- Nonadecafluorodecanoic acid Synonym
- Perfluoro-n-decanoic acid Synonym
- Nonadecafluoro-n-decanoic acid Synonym
- Perfluorocapric acid Synonym
- Perfluoro-1-nonanecarboxylic acid Synonym
- PFDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.08 g/mol | CAS Common Chemistry |
| 514.078 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorodecanoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=PCIUEQPBYFRTEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-72 °C | CAS Common Chemistry |
| Name | Perfluorodecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.715700000000002 | RDKit |
| 5.7157 | RDKit | |
| Molar Refractivity | 53.26679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 513.9673154520001 g/mol | RDKit |
| Boiling Point | 144-170 °C @ 130-158 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 514.08 g/mol. Edit any field — others recompute live.
