- InChI
- InChI=1S/C17H13F5O2/c1-3-8(2)9-4-6-10(7-5-9)24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h4-8H,3H2,1-2H3
- InChI Key
- HZOMKCOPLFCGAT-UHFFFAOYSA-N
- Formula
- C17H13F5O2
- SMILES
-
CCC(C)c1ccc(OC(=O)c2c(F)c(F)c(
F)c(F)c2F)cc1 - Molecular Weight1
- 344.28
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1045.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 5.115 | Crippen Calculated Property | |
| McVol | 219.160 | ml/mol | McGowan Calculated Property |
| Inp | [1823.60; 1830.50] |
|
|
| Inp | 1823.60 | NIST | |
| Inp | 1823.60 | NIST | |
| Inp | 1826.70 | NIST | |
| Inp | 1830.50 | NIST | |
| Tboil | 586.23 | K | Relay (1.0) Calculated Property |
| Tfus | 315.11 | K | Relay (1.0) Calculated Property |
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 |
|---|---|---|---|---|
| Cp,gas | [601.76; 666.90] | J/mol×K | [725.93; 920.63] |
|
| Cp,gas | 601.76 | J/mol×K | 725.93 | Joback Calculated Property |
| Cp,gas | 614.73 | J/mol×K | 758.38 | Joback Calculated Property |
| Cp,gas | 626.83 | J/mol×K | 790.83 | Joback Calculated Property |
| Cp,gas | 638.08 | J/mol×K | 823.28 | Joback Calculated Property |
| Cp,gas | 648.50 | J/mol×K | 855.73 | Joback Calculated Property |
| Cp,gas | 658.11 | J/mol×K | 888.18 | Joback Calculated Property |
| Cp,gas | 666.90 | J/mol×K | 920.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-sec-Butylphenol, 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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