- InChI
- InChI=1S/C15H9F5O2/c1-2-7-3-5-8(6-4-7)22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h3-6H,2H2,1H3
- InChI Key
- JQZXOIMRURTMSJ-UHFFFAOYSA-N
- Formula
- C15H9F5O2
- SMILES
-
CCc1ccc(OC(=O)c2c(F)c(F)c(F)c(
F)c2F)cc1 - Molecular Weight1
- 316.22
- 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).
- 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 | -992.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.12 | kJ/mol | Joback Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.164 | Crippen Calculated Property | |
| McVol | 190.980 | ml/mol | McGowan Calculated Property |
| Inp | [1680.00; 1685.10] |
|
|
| Inp | 1680.00 | NIST | |
| Inp | 1682.30 | NIST | |
| Inp | 1685.10 | NIST | |
| Inp | 1680.00 | NIST | |
| Tboil | 568.13 | K | Relay (1.0) Calculated Property |
| Tfus | 291.56 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 |
|---|---|---|---|---|
| Cp,gas | [496.89; 556.65] | J/mol×K | [680.61; 875.58] |
|
| Cp,gas | 496.89 | J/mol×K | 680.61 | Joback Calculated Property |
| Cp,gas | 508.69 | J/mol×K | 713.11 | Joback Calculated Property |
| Cp,gas | 519.75 | J/mol×K | 745.60 | Joback Calculated Property |
| Cp,gas | 530.07 | J/mol×K | 778.10 | Joback Calculated Property |
| Cp,gas | 539.65 | J/mol×K | 810.59 | Joback Calculated Property |
| Cp,gas | 548.51 | J/mol×K | 843.09 | Joback Calculated Property |
| Cp,gas | 556.65 | J/mol×K | 875.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Ethylphenol, pentafluorobenzoyl 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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