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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
Names and Synonyms:
Perfluorodecanoic Acid
Decanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluoro-
Decanoic acid, nonadecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acid
Perfluorodecanoic acid
Nonadecafluorodecanoic acid
Perfluoro-n-decanoic acid
Nonadecafluoro-n-decanoic acid
Perfluorocapric acid
Perfluoro-1-nonanecarboxylic acid
PFDA
Identifiers:
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:
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)
Key Properties
Boiling Point
144-170 °C @ Press: 130-158 Torr
CAS Common Chemistry
Melting Point
67-72 °C
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 | 514.08 g/mol | CAS Common Chemistry |
| 514.078 g/mol | RDKit | |
| 513.9673154520001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorodecanoic_acid | CAS Common Chemistry |
| Boiling Point | 144-170 °C @ Press: 130-158 Torr | 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 |
| Molar Refractivity | 53.26679999999999 | RDKit |
