- InChI
- InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
- InChI Key
- VIUDTWATMPPKEL-UHFFFAOYSA-N
- Formula
- C7H6F3N
- SMILES
- Nc1cccc(C(F)(F)F)c1
- Molecular Weight1
- 161.12
- CAS
- 98-16-8
- Other Names
-
- 1-Amino-3-(trifluoromethyl)benzene
- 3-(Trifluoromethyl)aniline
- 3-(Trifluoromethyl)benzenamine
- 3-Aminobenzotrifluoride
- 3-Trifluromethylaniline
- NSC 4540
- Toluene, 3-amino-«alpha»,«alpha»,«alpha»-trifluoro-,
- UN 2948
- USAF ma-4
- m-(Trifluoromethyl)aniline
- m-Abtf
- m-Amino-«alpha»,«alpha»,«alpha»-trifluorotoluene
- m-Aminobenzal fluoride
- m-Aminobenzotrifluoride
- m-Toluidine, «alpha»,«alpha»,«alpha»-trifluoro-
- «alpha»,«alpha»,«alpha»-Trifluoro-m-toluidine
- 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).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4396 | Relay (1.0) Calculated Property | |
| PAff | 856.90 | kJ/mol | NIST |
| BasG | 825.10 | kJ/mol | NIST |
| ΔcH°liquid | [-3476.70; -3455.00] | kJ/mol |
|
| ΔcH°liquid | -3476.70 | kJ/mol | NIST |
| ΔcH°liquid | -3455.00 | kJ/mol | NIST |
| ΔfH°gas | -586.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -686.01 | kJ/mol | NIST |
| ΔfusH° | 14.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.47 | Aq. Solubility Prediction | |
| logPoct/wat | 2.288 | Crippen Calculated Property | |
| McVol | 101.020 | ml/mol | McGowan Calculated Property |
| Pc | 3749.97 | kPa | Joback Calculated Property |
| Inp | [1017.60; 1017.60] |
|
|
| Inp | 1017.60 | NIST | |
| Inp | 1017.60 | NIST | |
| Tboil | [459.50; 460.20] | K |
|
| Tboil | 460.20 | K | NIST |
| Tboil | 459.50 ± 0.50 | K | NIST |
| Tc | 660.11 | K | Relay (1.0) Calculated Property |
| Tfus | 278.90 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [216.22; 270.04] | J/mol×K | [458.53; 665.02] |
|
| Cp,gas | 216.22 | J/mol×K | 458.53 | Joback Calculated Property |
| Cp,gas | 227.01 | J/mol×K | 492.94 | Joback Calculated Property |
| Cp,gas | 237.01 | J/mol×K | 527.36 | Joback Calculated Property |
| Cp,gas | 246.27 | J/mol×K | 561.77 | Joback Calculated Property |
| Cp,gas | 254.84 | J/mol×K | 596.19 | Joback Calculated Property |
| Cp,gas | 262.75 | J/mol×K | 630.60 | Joback Calculated Property |
| Cp,gas | 270.04 | J/mol×K | 665.02 | Joback Calculated Property |
| ΔvapH | 53.10 | kJ/mol | 399.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 358.80 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.72; 202.63] | kPa | [334.00; 488.54] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.46024e+01 | |||
| Coefficient B | -3.79975e+03 | |||
| Coefficient C | -7.95700e+01 | |||
| Temperature range, min. | 334.00 | |||
| Temperature range, max. | 488.54 | |||
| Pvap | 0.72 | kPa | 334.00 | Calculated Property |
| Pvap | 1.84 | kPa | 351.17 | Calculated Property |
| Pvap | 4.24 | kPa | 368.34 | Calculated Property |
| Pvap | 8.87 | kPa | 385.51 | Calculated Property |
| Pvap | 17.16 | kPa | 402.68 | Calculated Property |
| Pvap | 31.06 | kPa | 419.86 | Calculated Property |
| Pvap | 53.12 | kPa | 437.03 | Calculated Property |
| Pvap | 86.46 | kPa | 454.20 | Calculated Property |
| Pvap | 134.86 | kPa | 471.37 | Calculated Property |
| Pvap | 202.63 | kPa | 488.54 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenamine, 3-(trifluoromethyl)-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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