- InChI
- InChI=1S/C10H13F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-6H2,1H3
- InChI Key
- UCZXOGFHGJONAJ-UHFFFAOYSA-N
- Formula
- C10H13F7O2
- SMILES
-
CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)
(F)F - Molecular Weight1
- 298.20
- CAS
- 336-65-2
- Other Names
-
- Hexyl heptafluorobutyrate
- Hexyl 2,2,3,3,4,4,4-heptafluorobutanoate
- 1-Hexanol, heptafluorobutyrate
- Hexyl perfluorobutyrate
- 2,2,3,3,4,4,4-Heptafluoro-butyric acid hexyl ester
- Butanoic acid, heptafluoro, hexyl ester
- Hexyl heptafluorobutanoate
- Heptafluorobutanoic acid, hexyl ester
- Heptafluorobutyric acid, hexyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5893 | Relay (1.0) Calculated Property | |
| ΔfG° | -1555.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1972.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.943 | Crippen Calculated Property | |
| McVol | 171.590 | ml/mol | McGowan Calculated Property |
| Pc | 1750.67 | kPa | Joback Calculated Property |
| Inp | [896.00; 944.00] |
|
|
| Inp | 926.00 | NIST | |
| Inp | 926.20 | NIST | |
| Inp | 920.00 | NIST | |
| Inp | Outlier 896.00 | NIST | |
| Inp | 936.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 943.00 | NIST | |
| I | [907.00; 923.00] |
|
|
| I | 923.00 | NIST | |
| I | 907.00 | NIST | |
| Tboil | 423.72 | K | Relay (1.0) Calculated Property |
| Tc | 542.58 | K | Relay (1.0) Calculated Property |
| Tfus | 205.37 | K | Relay (1.0) Calculated Property |
| Vc | 0.651 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.88; 501.76] | J/mol×K | [489.69; 637.76] |
|
| Cp,gas | 433.88 | J/mol×K | 489.69 | Joback Calculated Property |
| Cp,gas | 446.81 | J/mol×K | 514.37 | Joback Calculated Property |
| Cp,gas | 459.05 | J/mol×K | 539.05 | Joback Calculated Property |
| Cp,gas | 470.64 | J/mol×K | 563.72 | Joback Calculated Property |
| Cp,gas | 481.61 | J/mol×K | 588.40 | Joback Calculated Property |
| Cp,gas | 491.97 | J/mol×K | 613.08 | Joback Calculated Property |
| Cp,gas | 501.76 | J/mol×K | 637.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Heptafluorobutyric acid, n-hexyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.