- InChI
- InChI=1S/C14H11FO2/c1-10-5-2-3-8-13(10)17-14(16)11-6-4-7-12(15)9-11/h2-9H,1H3
- InChI Key
- SAXHXTXFTOJQBY-UHFFFAOYSA-N
- Formula
- C14H11FO2
- SMILES
- Cc1ccccc1OC(=O)c1cccc(F)c1
- Molecular Weight1
- 230.23
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -393.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.353 | Crippen Calculated Property | |
| McVol | 169.810 | ml/mol | McGowan Calculated Property |
| Pc | 2687.42 | kPa | Joback Calculated Property |
| Inp | [1662.00; 1662.00] |
|
|
| Inp | 1662.00 | NIST | |
| Inp | 1662.00 | NIST | |
| Tboil | 574.74 | K | Relay (1.0) Calculated Property |
| Tc | 834.57 | K | Relay (1.0) Calculated Property |
| Tfus | 301.45 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [422.07; 491.82] | J/mol×K | [658.60; 891.72] |
|
| Cp,gas | 422.07 | J/mol×K | 658.60 | Joback Calculated Property |
| Cp,gas | 436.20 | J/mol×K | 697.45 | Joback Calculated Property |
| Cp,gas | 449.28 | J/mol×K | 736.31 | Joback Calculated Property |
| Cp,gas | 461.35 | J/mol×K | 775.16 | Joback Calculated Property |
| Cp,gas | 472.44 | J/mol×K | 814.01 | Joback Calculated Property |
| Cp,gas | 482.59 | J/mol×K | 852.87 | Joback Calculated Property |
| Cp,gas | 491.82 | J/mol×K | 891.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Fluorobenzoic acid, 2-methylphenyl ester.
Sources
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