- InChI
- InChI=1S/C12H10ClF5O2/c13-5-3-1-2-4-6(19)20-12-10(17)8(15)7(14)9(16)11(12)18/h1-5H2
- InChI Key
- LUMHPBZXFFOIBC-UHFFFAOYSA-N
- Formula
- C12H10ClF5O2
- SMILES
-
O=C(CCCCCCl)Oc1c(F)c(F)c(F)c(F
)c1F - Molecular Weight1
- 316.65
- 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 | -1138.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.62 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.087 | Crippen Calculated Property | |
| McVol | 184.710 | ml/mol | McGowan Calculated Property |
| Inp | 1601.00 | NIST | |
| Tboil | 507.25 | K | Relay (1.0) Calculated Property |
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 | [286.28; 556.42] | 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 | 9.83250e+01 | |||
| Coefficient B | 7.78400e-01 | |||
| Coefficient C | -3.32800e-04 | |||
| Coefficient D | 1.25000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 286.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 332.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 374.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 412.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 446.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 476.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 502.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 524.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 542.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 556.42 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Chlorohexanoic acid, pentafluorophenyl 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
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