- InChI
- InChI=1S/C16H21FO4/c1-3-11-20-15(18)9-6-10-16(19)21-12(2)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3
- InChI Key
- FISXOGDFFKQFHN-UHFFFAOYSA-N
- Formula
- C16H21FO4
- SMILES
-
CCCOC(=O)CCCC(=O)OC(C)c1ccccc1
F - Molecular Weight1
- 296.34
- 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 | -977.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.95 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.553 | Crippen Calculated Property | |
| McVol | 229.190 | ml/mol | McGowan Calculated Property |
| Inp | [1990.00; 1990.00] |
|
|
| Inp | 1990.00 | NIST | |
| Inp | 1990.00 | NIST | |
| Tboil | 581.17 | K | Relay (1.0) Calculated Property |
| Tfus | 278.96 | 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 | [330.75; 747.04] | 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 | 2.39650e+01 | |||
| Coefficient B | 1.29354e+00 | |||
| Coefficient C | -6.41160e-04 | |||
| Coefficient D | 7.07000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 330.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 404.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 470.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 529.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 582.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 627.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 666.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 699.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 726.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 747.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 1-(2-fluorophenyl)ethyl propyl 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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