- InChI
- InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H
- InChI Key
- JXUKFFRPLNTYIV-UHFFFAOYSA-N
- Formula
- C6H3F3
- SMILES
- Fc1cc(F)cc(F)c1
- Molecular Weight1
- 132.08
- CAS
- 372-38-3
- Other Names
-
- benzene, 1,3,5-trifluoro-
- sym-trifluorobenzene
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.3274 | Relay (1.0) Calculated Property | |
| PAff | 741.90 | kJ/mol | NIST |
| BasG | 715.40 | kJ/mol | NIST |
| ΔfG° | -491.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -492.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [33.74; 33.90] | kJ/mol |
|
| ΔvapH° | 33.90 | kJ/mol | NIST |
| ΔvapH° | 33.74 | kJ/mol | NIST |
| IE | [9.26; 9.64] | eV |
|
| IE | 9.50 | eV | NIST |
| IE | 9.64 | eV | NIST |
| IE | 9.64 | eV | NIST |
| IE | 9.30 | eV | NIST |
| IE | 9.26 | eV | NIST |
| log10WS | -2.63 | 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 | [348.60; 348.70] | K |
|
| Tboil | 348.60 | K | NIST |
| Tboil | 348.70 | K | NIST |
| Tc | 558.18 | K | Relay (1.0) Calculated Property |
| Tfus | 247.21 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume 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 |
|---|---|---|---|---|
| ΔvapH | 34.50 | kJ/mol | 314.50 | NIST |
| ρl | [1225.00; 1268.00] | kg/m3 | [297.20; 324.90] |
|
| ρl | 1268.00 | kg/m3 | 297.20 | Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide |
| ρl | 1225.00 | kg/m3 | 324.90 | 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 |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [256.34; 371.13] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48636e+01 | |||
| Coefficient B | -3.18142e+03 | |||
| Coefficient C | -3.80750e+01 | |||
| Temperature range, min. | 256.34 | |||
| Temperature range, max. | 371.13 | |||
| Pvap | 1.33 | kPa | 256.34 | Calculated Property |
| Pvap | 2.98 | kPa | 269.09 | Calculated Property |
| Pvap | 6.13 | kPa | 281.85 | Calculated Property |
| Pvap | 11.73 | kPa | 294.60 | Calculated Property |
| Pvap | 21.10 | kPa | 307.36 | Calculated Property |
| Pvap | 36.00 | kPa | 320.11 | Calculated Property |
| Pvap | 58.65 | kPa | 332.87 | Calculated Property |
| Pvap | 91.75 | kPa | 345.62 | Calculated Property |
| Pvap | 138.52 | kPa | 358.38 | Calculated Property |
| Pvap | 202.63 | kPa | 371.13 | Calculated Property |
| Pvap | [5.33; 39.48] | kPa | [279.15; 323.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.06127e+02 | |||
| Coefficient B | -7.50035e+03 | |||
| Coefficient C | -1.39799e+01 | |||
| Coefficient D | 1.47070e-05 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 279.15 | |||
| Temperature range, max. | 323.15 | |||
| Pvap | 5.33 | kPa | 279.15 | Calculated Property |
| Pvap | 6.92 | kPa | 284.04 | Calculated Property |
| Pvap | 8.88 | kPa | 288.93 | Calculated Property |
| Pvap | 11.28 | kPa | 293.82 | Calculated Property |
| Pvap | 14.19 | kPa | 298.71 | Calculated Property |
| Pvap | 17.69 | kPa | 303.59 | Calculated Property |
| Pvap | 21.87 | kPa | 308.48 | Calculated Property |
| Pvap | 26.83 | kPa | 313.37 | Calculated Property |
| Pvap | 32.66 | kPa | 318.26 | Calculated Property |
| Pvap | 39.48 | kPa | 323.15 | Calculated Property |
| Pvap | [5.38; 39.46] | kPa | [279.33; 323.14] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.39111e+01 | |||
| Coefficient B | -2.75285e+03 | |||
| Coefficient C | -5.41960e+01 | |||
| Reference | Findlay, 1969, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 279.33 | |||
| Temperature range, max. | 323.14 | |||
| Pvap | 5.38 | kPa | 279.33 | Calculated Property |
| Pvap | 6.97 | kPa | 284.20 | Calculated Property |
| Pvap | 8.94 | kPa | 289.07 | Calculated Property |
| Pvap | 11.34 | kPa | 293.93 | Calculated Property |
| Pvap | 14.25 | kPa | 298.80 | Calculated Property |
| Pvap | 17.75 | kPa | 303.67 | Calculated Property |
| Pvap | 21.92 | kPa | 308.54 | Calculated Property |
| Pvap | 26.87 | kPa | 313.40 | Calculated Property |
| Pvap | 32.68 | kPa | 318.27 | Calculated Property |
| Pvap | 39.46 | kPa | 323.14 | Calculated Property |
| Pvap | [5.38; 39.46] | kPa | [279.33; 323.14] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.39111e+01 | |||
| Coefficient B | -2.75285e+03 | |||
| Coefficient C | -5.41960e+01 | |||
| Reference | Findlay, 1969 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 279.33 | |||
| Temperature range, max. | 323.14 | |||
| Pvap | 5.38 | kPa | 279.33 | Calculated Property |
| Pvap | 6.97 | kPa | 284.20 | Calculated Property |
| Pvap | 8.94 | kPa | 289.07 | Calculated Property |
| Pvap | 11.34 | kPa | 293.93 | Calculated Property |
| Pvap | 14.25 | kPa | 298.80 | Calculated Property |
| Pvap | 17.75 | kPa | 303.67 | Calculated Property |
| Pvap | 21.92 | kPa | 308.54 | Calculated Property |
| Pvap | 26.87 | kPa | 313.40 | Calculated Property |
| Pvap | 32.68 | kPa | 318.27 | Calculated Property |
| Pvap | 39.46 | kPa | 323.14 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,5-Trifluorobenzene.
Sources
- KDB Vapor Pressure Data
- 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
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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