- InChI
- InChI=1S/C6H3F3/c7-4-2-1-3-5(8)6(4)9/h1-3H
- InChI Key
- AJKNNUJQFALRIK-UHFFFAOYSA-N
- Formula
- C6H3F3
- SMILES
- Fc1cccc(F)c1F
- Molecular Weight1
- 132.08
- Other Names
-
- benzene, 1,2,3-trifluoro-
- ω : Acentric Factor.
- 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).
- 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).
- ρl : Liquid Density (kg/m3).
- Tboil : Normal Boiling Point Temperature (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 | 0.2955 | Relay (1.0) Calculated Property | |
| PAff | 724.30 | kJ/mol | NIST |
| BasG | 696.60 | kJ/mol | NIST |
| ΔfH°gas | -452.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 36.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.40; 9.70] | eV |
|
| IE | 9.40 | eV | NIST |
| IE | 9.70 | eV | NIST |
| log10WS | -2.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.104 | Crippen Calculated Property | |
| McVol | 76.950 | ml/mol | McGowan Calculated Property |
| Pc | 3773.04 | kPa | Joback Calculated Property |
| Tboil | [367.50; 367.70] | K |
|
| Tboil | 367.70 | K | NIST |
| Tboil | 367.50 ± 0.50 | K | NIST |
| Tc | 560.30 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value |
| Tfus | 209.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.294 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ρl | [1240.00; 1292.00] | kg/m3 | [296.00; 331.60] |
|
| ρl | 1292.00 | kg/m3 | 296.00 | Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide |
| ρl | 1240.00 | kg/m3 | 331.60 | Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [105.21; 225.48] | 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 | 1.04000e+01 | |||
| Coefficient B | 4.11300e-01 | |||
| Coefficient C | -2.48920e-04 | |||
| Coefficient D | 5.27000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 105.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 127.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 146.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 163.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 178.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 191.10 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 202.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 211.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 219.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 225.48 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2,3-TRIFLUOROBENZENE.
Sources
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 ChEDL chemicals 1.5.2, from Marsh, K. N.; Abramson, A.; Ambrose, D.; Morton, D. W.; Nikitin, E.; Tsonopoulos, C.; Young, C. L. Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens. J. Chem. Eng. Data 2007, 52, 1509-1538.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide
- Joback Method
- McGowan Method
- NIST Webbook
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