- InChI
- InChI=1S/C18H15F5O2/c1-8-5-6-10(9(7-8)18(2,3)4)25-17(24)11-12(19)14(21)16(23)15(22)13(11)20/h5-7H,1-4H3
- InChI Key
- ZCRLHWKYPBPOAY-UHFFFAOYSA-N
- Formula
- C18H15F5O2
- SMILES
-
Cc1ccc(OC(=O)c2c(F)c(F)c(F)c(F
)c2F)c(C(C)(C)C)c1 - Molecular Weight1
- 358.31
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1054.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.17 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.207 | Crippen Calculated Property | |
| McVol | 233.250 | ml/mol | McGowan Calculated Property |
| Inp | [1806.60; 1812.40] |
|
|
| Inp | 1806.60 | NIST | |
| Inp | 1809.50 | NIST | |
| Inp | 1812.40 | NIST | |
| Tboil | 591.04 | K | Relay (1.0) Calculated Property |
| Tfus | 328.47 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [346.54; 734.56] | 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 | 5.02000e+01 | |||
| Coefficient B | 1.26958e+00 | |||
| Coefficient C | -7.07720e-04 | |||
| Coefficient D | 1.22500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 346.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 416.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 478.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 533.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 581.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 623.29 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 659.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 689.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 714.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 734.56 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-tert-Butyl-4-methylphenol, 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
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