- 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 | 634.58 | K | Relay (1.0) Calculated Property |
| Tfus | 238.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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 |
|---|---|---|---|---|
| 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 |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [122.88; 284.47] | 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 | 8.51000e+00 | |||
| Coefficient B | 4.79020e-01 | |||
| Coefficient C | -2.26560e-04 | |||
| Coefficient D | 2.35000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 122.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 150.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 175.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 198.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 218.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 236.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 251.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 264.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 275.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 284.47 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-FLUOROANISOLE.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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