- InChI
- InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
- InChI Key
- XOCNYZFAMHDXJK-UHFFFAOYSA-N
- Formula
- C9H3F15O2
- SMILES
-
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(
F)(F)C(F)(F)C(F)(F)C(F)(F)F - Molecular Weight1
- 428.10
- CAS
- 376-27-2
- Other Names
-
- Methyl perfluorooctanoate
- Pentadecafluorooctanoic acid, methyl ester
- Methylpentadecafluorooctanoate
- Octanoic acid, perfluoro-, methyl ester
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -3515.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.13 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.534 | Crippen Calculated Property | |
| McVol | 171.660 | ml/mol | McGowan Calculated Property |
| Inp | 549.00 | NIST | |
| Tboil | 431.50 ± 0.50 | K | NIST |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [325.50; 608.09] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -5.98300e+01 | |||
| Coefficient B | 1.86162e+00 | |||
| Coefficient C | -1.81980e-03 | |||
| Coefficient D | 6.26100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 325.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 398.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 456.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 501.93 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 535.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 560.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 578.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 590.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 600.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 608.09 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, pentadecafluoro-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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