- InChI
- InChI=1S/C15H13FO2/c1-10-6-5-9-14(11(10)2)18-15(17)12-7-3-4-8-13(12)16/h3-9H,1-2H3
- InChI Key
- IAXVIYGMQYIILF-UHFFFAOYSA-N
- Formula
- C15H13FO2
- SMILES
- Cc1cccc(OC(=O)c2ccccc2F)c1C
- Molecular Weight1
- 244.26
- 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 | -438.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.97 | kJ/mol | Joback Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.662 | Crippen Calculated Property | |
| McVol | 183.900 | ml/mol | McGowan Calculated Property |
| Inp | 1945.00 | NIST | |
| Tboil | 587.64 | K | Relay (1.0) Calculated Property |
| Tfus | 326.43 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [241.36; 562.20] | 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 | -4.16000e+00 | |||
| Coefficient B | 1.04954e+00 | |||
| Coefficient C | -5.75280e-04 | |||
| Coefficient D | 9.21000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 241.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 299.22 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 350.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 396.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 436.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 471.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 500.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 525.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 546.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 562.20 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Fluorobenzoic acid, 2,3-dimethylphenyl 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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