- InChI
- InChI=1S/C9H6ClF9O4/c10-7(13,14)5(21)23-3-1-2-22-4(20)6(11,12)8(15,16)9(17,18)19/h1-3H2
- InChI Key
- INOCPNWOMFYNAG-UHFFFAOYSA-N
- Formula
- C9H6ClF9O4
- SMILES
-
O=C(OCCCOC(=O)C(F)(F)C(F)(F)C(
F)(F)F)C(F)(F)Cl - Molecular Weight1
- 384.58
- 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).
- 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 | -2623.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.42 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.127 | Crippen Calculated Property | |
| McVol | 180.720 | ml/mol | McGowan Calculated Property |
| Inp | [1060.00; 1060.00] |
|
|
| Inp | 1060.00 | NIST | |
| Inp | 1060.00 | NIST | |
| Tboil | 446.61 | 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, Ionization energy, 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 | [310.43; 577.64] | 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 | 1.53430e+01 | |||
| Coefficient B | 1.36540e+00 | |||
| Coefficient C | -1.13180e-03 | |||
| Coefficient D | 3.28700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 310.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 371.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 421.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 463.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 496.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 522.94 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 543.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 558.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 569.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 577.64 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Propanediol, O-chlorodifluoroacetate-O'-heptafluorobutyrate-.
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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