- InChI
- InChI=1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
- InChI Key
- HCEKGPAHZCYRBZ-UHFFFAOYSA-N
- Formula
- C8H7FO
- SMILES
- CC(=O)c1cccc(F)c1
- Molecular Weight1
- 138.14
- CAS
- 455-36-7
- Other Names
-
- Acetophenone, 3'-fluoro-
- m-Fluoroacetophenone
- 3-Fluoroacetophenone
- 3'-Fluoroacetophenone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3987 | Relay (1.0) Calculated Property | |
| PAff | 845.70 | kJ/mol | NIST |
| BasG | 813.80 | kJ/mol | NIST |
| EA | 0.58 ± 0.03 | eV | NIST |
| ΔfG° | -204.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -320.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.80 ± 0.10 | eV | NIST |
| log10WS | -1.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.028 | Crippen Calculated Property | |
| McVol | 103.160 | ml/mol | McGowan Calculated Property |
| Pc | 3664.21 | kPa | Joback Calculated Property |
| Tboil | 461.27 | K | Relay (1.0) Calculated Property |
| Tc | 688.70 | K | Relay (1.0) Calculated Property |
| Tfus | 269.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.383 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 354.20 | K | 1.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [129.61; 306.58] | 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 | -1.05400e+01 | |||
| Coefficient B | 6.09220e-01 | |||
| Coefficient C | -3.73260e-04 | |||
| Coefficient D | 8.11600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 129.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 161.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 215.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 237.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 255.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 272.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 297.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 306.58 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 1-(3-fluorophenyl)-.
Sources
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