- InChI
- InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H
- InChI Key
- SJTBRFHBXDZMPS-UHFFFAOYSA-N
- Formula
- C6H5FO
- SMILES
- Oc1cccc(F)c1
- Molecular Weight1
- 112.10
- CAS
- 372-20-3
- Other Names
-
- 3-FLUOROPHENOL
- 3-Fluorphenol
- Phenol, m-fluoro-
- m-Fluorophenol
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 802.00 | kJ/mol | NIST |
| BasG | 772.00 | kJ/mol | NIST |
| ΔcH°liquid | -2915.00 | kJ/mol | NIST |
| ΔfG° | -237.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -304.06 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.10 ± 0.90 | kJ/mol | NIST |
| IE | [8.73; 9.05] | eV |
|
| IE | 8.73 ± 0.03 | eV | NIST |
| IE | 9.05 ± 0.02 | eV | NIST |
| IE | 8.99 | eV | NIST |
| log10WS | -1.35 | Crippen Calculated Property | |
| logPoct/wat | 1.531 | Crippen Calculated Property | |
| McVol | 79.280 | ml/mol | McGowan Calculated Property |
| Pc | 5414.53 | kPa | Joback Calculated Property |
| Tboil | [450.95; 451.20] | K |
|
| Tboil | 450.95 | K | KDB |
| Tboil | 451.20 | K | NIST |
| Tc | 663.74 | K | Joback Calculated Property |
| Tfus | 286.65 | K | KDB |
| Vc | 0.247 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [154.19; 198.03] | J/mol×K | [443.25; 663.74] |
|
| Cp,gas | 154.19 | J/mol×K | 443.25 | Joback Calculated Property |
| Cp,gas | 163.19 | J/mol×K | 480.00 | Joback Calculated Property |
| Cp,gas | 171.42 | J/mol×K | 516.75 | Joback Calculated Property |
| Cp,gas | 178.95 | J/mol×K | 553.49 | Joback Calculated Property |
| Cp,gas | 185.85 | J/mol×K | 590.24 | Joback Calculated Property |
| Cp,gas | 192.19 | J/mol×K | 626.99 | Joback Calculated Property |
| Cp,gas | 198.03 | J/mol×K | 663.74 | Joback Calculated Property |
| ΔvapH | [50.30; 60.10] | kJ/mol | [298.15; 412.00] |
|
| ΔvapH | 60.10 | kJ/mol | 298.15 | Experim... |
| ΔvapH | 50.30 | kJ/mol | 412.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 373.00 ± 3.00 | K | 6.10 | NIST |
Similar Compounds
Find more compounds similar to Phenol, 3-fluoro-.
Sources
- Crippen Method
- Crippen Method
- Experimental and Computational Thermochemical Study of the Three Monofluorophenol Isomers
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
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