- InChI
- InChI=1S/C12H20F3NO3/c1-4-5-6-19-10(17)9(7-8(2)3)16-11(18)12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)/t9-/m1/s1
- InChI Key
- HCVXJFNYTPUOKE-SECBINFHSA-N
- Formula
- C12H20F3NO3
- SMILES
-
CCCCOC(=O)C(CC(C)C)NC(=O)C(F)(
F)F - Molecular Weight1
- 283.29
- CAS
- 2796-38-5
- Other Names
-
- Leucine, N-(trifluoroacetyl)-, butyl ester, L-
- Leu, butyl ester, TFA, (L)-
- Leu, butyl ester, TFA
- Leu TFA Bu
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1359.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.33 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.423 | Crippen Calculated Property | |
| McVol | 204.240 | ml/mol | McGowan Calculated Property |
| Inp | [1349.00; 1349.00] |
|
|
| Inp | 1349.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Tboil | 502.86 | K | Relay (1.0) Calculated Property |
| Tfus | 299.14 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [316.00; 696.19] | 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 | 1.39740e+01 | |||
| Coefficient B | 1.31026e+00 | |||
| Coefficient C | -7.91700e-04 | |||
| Coefficient D | 1.63660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 316.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 385.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 447.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 501.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 548.37 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 588.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 623.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 652.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 676.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 696.19 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to L-Leucine, N-(trifluoroacetyl)-, butyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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