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Molecule
Perfluoroheptane
CAS: 335-57-9 · C7F16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335-57-9
- Molecular Formula
- C7F16
- Molecular Mass
- 388.04 g/mol
Identifiers
CAS Registry Number
335-57-9
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
LGUZHRODIJCVOC-UHFFFAOYSA-N
InChI
InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23
Names and Synonyms
- Perfluoroheptane Synonym
- Heptane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoro- Synonym
- Heptane, hexadecafluoro- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Hexadecafluoroheptane Synonym
- Perfluoroheptane Synonym
- Perfluoro-n-heptane Synonym
- Hexadecafluoroheptane Synonym
- Fluorinert PF 5070 Synonym
- PF 5070 Synonym
- NSC 79256 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.04 g/mol | CAS Common Chemistry |
| 388.04499999999996 g/mol | RDKit | |
| 388.045 g/mol | RDKit | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.7332 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluoroheptane | CAS Common Chemistry |
| Boiling Point | 82.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(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/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23 | CAS Common Chemistry |
| InChI Key | InChIKey=LGUZHRODIJCVOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -78 °C | CAS Common Chemistry |
| Name | Perfluoroheptane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.287500000000001 | RDKit |
| 5.2875 | RDKit | |
| Molar Refractivity | 36.845 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 387.97445152 g/mol | RDKit |
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 = 388.04 g/mol; density = 1.730 g/mL. Edit any field — others recompute live.
