- InChI
- InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
- InChI Key
- MSEBQGULDWDIRW-UHFFFAOYSA-N
- Formula
- C8H7FO2
- SMILES
- COC(=O)c1ccc(F)cc1
- Molecular Weight1
- 154.14
- CAS
- 403-33-8
- Other Names
-
- 4-F-C6H4-COOCH3
- 4-Fluorobenzoic acid, methyl ester
- Benzoic acid, 4-fluoro-, methyl ester
- Benzoic acid, p-fluoro-, methyl ester
- Methyl p-fluorobenzoate
- p-Fluorobenzoic acid, methyl ester
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 841.30 | kJ/mol | NIST |
| BasG | 810.30 | kJ/mol | NIST |
| ΔfG° | -309.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -424.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.68 | kJ/mol | Joback Calculated Property |
| log10WS | -2.05 | Crippen Calculated Property | |
| logPoct/wat | 1.612 | Crippen Calculated Property | |
| McVol | 109.030 | ml/mol | McGowan Calculated Property |
| Pc | 3589.94 | kPa | Joback Calculated Property |
| Inp | [1062.00; 1074.00] |
|
|
| Inp | 1074.00 | NIST | |
| Inp | 1062.00 | NIST | |
| Tboil | 489.66 | K | Joback Calculated Property |
| Tc | 699.06 | K | Joback Calculated Property |
| Tfus | 273.70 | K | The inf... |
| Vc | 0.417 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.54; 277.50] | J/mol×K | [489.66; 699.06] |
|
| Cp,gas | 222.54 | J/mol×K | 489.66 | Joback Calculated Property |
| Cp,gas | 233.02 | J/mol×K | 524.56 | Joback Calculated Property |
| Cp,gas | 242.97 | J/mol×K | 559.46 | Joback Calculated Property |
| Cp,gas | 252.38 | J/mol×K | 594.36 | Joback Calculated Property |
| Cp,gas | 261.27 | J/mol×K | 629.26 | Joback Calculated Property |
| Cp,gas | 269.64 | J/mol×K | 664.16 | Joback Calculated Property |
| Cp,gas | 277.50 | J/mol×K | 699.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 4-fluorobenzoate.
Sources
- Crippen Method
- Crippen Method
- The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
- Joback Method
- McGowan Method
- NIST Webbook
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