- InChI
- InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- InChI Key
- MFJNOXOAIFNSBX-UHFFFAOYSA-N
- Formula
- C7H7FO
- SMILES
- COc1cccc(F)c1
- Molecular Weight1
- 126.13
- Other Names
-
- 3-fluoromethoxybenzene
- Benzene, 1-fluoro-3-methoxy-
- anisole, m-fluoro-
- m-fluoroanisole
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| PAff | 825.00 | kJ/mol | NIST |
| BasG | 795.00 | kJ/mol | NIST |
| ΔfH°gas | -287.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.10 ± 1.10 | kJ/mol | NIST |
| IE | [8.41; 8.70] | eV |
|
| IE | 8.41 ± 0.06 | eV | NIST |
| IE | 8.70 ± 0.10 | eV | NIST |
| log10WS | -1.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.834 | Crippen Calculated Property | |
| McVol | 93.370 | ml/mol | McGowan Calculated Property |
| Pc | 3736.23 | kPa | Joback Calculated Property |
| Inp | [908.50; 925.00] |
|
|
| Inp | 925.00 | NIST | |
| Inp | 908.50 | NIST | |
| Inp | 908.50 | NIST | |
| Tboil | 422.07 | K | Relay (1.0) Calculated Property |
| Tc | 631.29 | K | Relay (1.0) Calculated Property |
| Tfus | 222.76 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 | [169.33; 222.53] | J/mol×K | [412.91; 613.45] |
|
| Cp,gas | 169.33 | J/mol×K | 412.91 | Joback Calculated Property |
| Cp,gas | 179.27 | J/mol×K | 446.33 | Joback Calculated Property |
| Cp,gas | 188.77 | J/mol×K | 479.76 | Joback Calculated Property |
| Cp,gas | 197.84 | J/mol×K | 513.18 | Joback Calculated Property |
| Cp,gas | 206.49 | J/mol×K | 546.61 | Joback Calculated Property |
| Cp,gas | 214.72 | J/mol×K | 580.03 | Joback Calculated Property |
| Cp,gas | 222.53 | J/mol×K | 613.45 | Joback Calculated Property |
| ΔvapH | 48.10 | kJ/mol | 298.15 | Experimental and computational study on the molecular energetics of the three monofluoroanisole isomers |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [431.00; 431.20] | K | [99.10; 99.10] |
|
| Tboilr | 431.00 | K | 99.10 | NIST |
| Tboilr | 431.20 | K | 99.10 | NIST |
Similar Compounds
Find more compounds similar to 3-FLUOROANISOLE.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and computational study on the molecular energetics of the three monofluoroanisole isomers
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.