- InChI
- InChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m1/s1
- InChI Key
- ZYMGRJXIRUWDLX-SECBINFHSA-N
- Formula
- C12H12F3NO3
- SMILES
-
COC(=O)C(Cc1ccccc1)NC(=O)C(F)(
F)F - Molecular Weight1
- 275.22
- CAS
- 23635-30-5
- Other Names
-
- Alanine, 3-phenyl-N-(trifluoroacetyl)-, methyl ester, L-
- Alanine, 3-phenyl-N-(trifluoroacetyl)-, methyl ester
- Trifluoroacetyl-L-phenylalanine methyl ester
- N-Trifluoroacetyl-L-phenylalanine methyl ester
- Phe, N-TFA, methyl ester, (L)-
- Phe, N-TFA, methyl ester
- 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° | -694.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -960.75 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.78 | kJ/mol | Joback Calculated Property |
| log10WS | -2.55 | Crippen Calculated Property | |
| logPoct/wat | 1.449 | Crippen Calculated Property | |
| McVol | 180.480 | ml/mol | McGowan Calculated Property |
| Pc | 2438.65 | kPa | Joback Calculated Property |
| Inp | [1442.00; 1462.00] |
|
|
| Inp | 1446.00 | NIST | |
| Inp | 1455.00 | NIST | |
| Inp | 1462.00 | NIST | |
| Inp | 1442.00 | NIST | |
| Inp | 1446.00 | NIST | |
| Inp | 1442.00 | NIST | |
| Tboil | 675.11 | K | Joback Calculated Property |
| Tc | 876.35 | K | Joback Calculated Property |
| Tfus | 415.36 | K | Joback Calculated Property |
| Vc | 0.702 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [490.60; 551.74] | J/mol×K | [675.11; 876.35] |
|
| Cp,gas | 490.60 | J/mol×K | 675.11 | Joback Calculated Property |
| Cp,gas | 502.88 | J/mol×K | 708.65 | Joback Calculated Property |
| Cp,gas | 514.27 | J/mol×K | 742.19 | Joback Calculated Property |
| Cp,gas | 524.81 | J/mol×K | 775.73 | Joback Calculated Property |
| Cp,gas | 534.54 | J/mol×K | 809.27 | Joback Calculated Property |
| Cp,gas | 543.50 | J/mol×K | 842.81 | Joback Calculated Property |
| Cp,gas | 551.74 | J/mol×K | 876.35 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Phenylalanine, N-(trifluoroacetyl)-, methyl ester.
Sources
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