- InChI
- InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)
- InChI Key
- BAOLXXJPOPIBKA-UHFFFAOYSA-N
- Formula
- C5H8F3NO2
- SMILES
- CC(C(N)C(=O)O)C(F)(F)F
- Molecular Weight1
- 171.12
- CAS
- 16063-79-9
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -794.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -985.19 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.27 | kJ/mol | Joback Calculated Property |
| log10WS | -0.98 | Crippen Calculated Property | |
| logPoct/wat | 0.597 | Crippen Calculated Property | |
| McVol | 104.040 | ml/mol | McGowan Calculated Property |
| Pc | 3975.52 | kPa | Joback Calculated Property |
| Inp | [979.00; 979.00] |
|
|
| Inp | 979.00 | NIST | |
| Inp | 979.00 | NIST | |
| Tboil | 526.08 | K | Joback Calculated Property |
| Tc | 701.79 | K | Joback Calculated Property |
| Tfus | 314.31 | K | Joback Calculated Property |
| Vc | 0.401 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [261.19; 302.71] | J/mol×K | [526.08; 701.79] |
|
| Cp,gas | 261.19 | J/mol×K | 526.08 | Joback Calculated Property |
| Cp,gas | 269.25 | J/mol×K | 555.37 | Joback Calculated Property |
| Cp,gas | 276.83 | J/mol×K | 584.65 | Joback Calculated Property |
| Cp,gas | 283.94 | J/mol×K | 613.94 | Joback Calculated Property |
| Cp,gas | 290.61 | J/mol×K | 643.22 | Joback Calculated Property |
| Cp,gas | 296.86 | J/mol×K | 672.51 | Joback Calculated Property |
| Cp,gas | 302.71 | J/mol×K | 701.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,4,4-Trifluorovaline.
Sources
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