- InChI
- InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
- InChI Key
- QZVQQUVWFIZUBQ-UHFFFAOYSA-N
- Formula
- C6H6FN
- SMILES
- Nc1cccc(F)c1
- Molecular Weight1
- 111.12
- CAS
- 372-19-0
- Other Names
-
- 1-Amino-3-fluorobenzene
- 3-Fluoranilin
- 3-Fluoroaniline
- 3-Fluorobenzenamine
- Aniline, 3-fluoro-
- Aniline, m-fluoro-
- m-Fluoroaniline
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.4107 | Relay (1.0) Calculated Property | |
| PAff | 867.30 | kJ/mol | NIST |
| BasG | 835.50 | kJ/mol | NIST |
| ΔcH°liquid | -3251.20 | kJ/mol | NIST |
| ΔfG° | -25.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -124.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.70 ± 0.60 | kJ/mol | NIST |
| IE | [8.32; 8.33] | eV |
|
| IE | 8.33 | eV | NIST |
| IE | 8.32 | eV | NIST |
| log10WS | -0.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.408 | Crippen Calculated Property | |
| McVol | 83.390 | ml/mol | McGowan Calculated Property |
| Pc | 4652.99 | kPa | Joback Calculated Property |
| Inp | [977.70; 1008.00] |
|
|
| Inp | 1008.00 | NIST | |
| Inp | 977.70 | NIST | |
| Inp | 977.70 | NIST | |
| Inp | 1008.00 | NIST | |
| Tboil | 461.20 | K | NIST |
| Tc | 685.75 | K | Relay (1.0) Calculated Property |
| Tfus | 268.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.285 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [355.70; 459.20] | K | [2.40; 101.00] |
|
| Tboilr | 355.70 | K | 2.40 | NIST |
| Tboilr | 459.20 | K | 101.00 | NIST |
| Tboilr | 459.00 | K | 101.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [106.63; 250.35] | 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 | -9.59000e+00 | |||
| Coefficient B | 5.09100e-01 | |||
| Coefficient C | -3.26560e-04 | |||
| Coefficient D | 7.74000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 106.63 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 133.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 156.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 176.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 194.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 209.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 222.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 233.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 242.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 250.35 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenamine, 3-fluoro-.
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
- Joback Method
- McGowan Method
- NIST Webbook
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