- InChI
- InChI=1S/C5H3F7O2/c1-14-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
- InChI Key
- MRPUVAKBXDBGJQ-UHFFFAOYSA-N
- Formula
- C5H3F7O2
- SMILES
- COC(=O)C(F)(F)C(F)(F)C(F)(F)F
- Molecular Weight1
- 228.06
- Other Names
-
- 2,2,3,3,4,4,4-Heptafluoro-butyric acid methyl ester
- Butanoic acid, heptafluoro-, methyl ester
- Butyric acid, heptafluoro-, methyl ester
- Heptafluorobutyric acid methyl ester
- Methyl heptafluorobutanoate
- Methyl heptafluorobutyrate
- Methyl perfluorobutyrate
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1871.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.51 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.992 | Crippen Calculated Property | |
| McVol | 101.140 | ml/mol | McGowan Calculated Property |
| Inp | [482.60; 483.00] |
|
|
| Inp | 483.00 | NIST | |
| Inp | 482.60 | NIST | |
| Inp | 483.00 | NIST | |
| Tboil | [353.00; 353.20] | K |
|
| Tboil | 353.00 | K | NIST |
| Tboil | 353.20 | K | NIST |
| Tfus | [187.15; 191.40] | K |
|
| Tfus | 187.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 191.40 ± 0.20 | K | NIST |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 11.77 | kJ/mol | 191.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.90; 339.29] | 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 | -7.03000e+00 | |||
| Coefficient B | 8.84020e-01 | |||
| Coefficient C | -7.83800e-04 | |||
| Coefficient D | 2.46100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 218.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 249.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 274.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 293.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 308.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 319.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 328.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 334.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.29 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptafluorobutanoic acid, methyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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