- InChI
- InChI=1S/C17H17F6NO5/c1-2-3-8-28-13(25)12(24-14(26)16(18,19)20)9-10-4-6-11(7-5-10)29-15(27)17(21,22)23/h4-7,12H,2-3,8-9H2,1H3,(H,24,26)/t12-/m1/s1
- InChI Key
- BFQHENRWMAGCOB-GFCCVEGCSA-N
- Formula
- C17H17F6NO5
- SMILES
-
CCCCOC(=O)C(Cc1ccc(OC(=O)C(F)(
F)F)cc1)NC(=O)C(F)(F)F - Molecular Weight1
- 429.31
- CAS
- 5282-98-4
- Other Names
-
- Tyrosine, N-(trifluoroacetyl)-, butyl ester, trifluoroacetate (ester), L-
- Tyr, butyl ester, N(O)-TFA
- Tyr, butyl ester, N-TFA
- Tyr TFA Bu
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.8352 | Relay (1.0) Calculated Property | |
| ΔfG° | -1477.95 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2079.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.087 | Crippen Calculated Property | |
| McVol | 263.680 | ml/mol | McGowan Calculated Property |
| Pc | 1490.74 | kPa | Joback Calculated Property |
| Tboil | 585.94 | K | Relay (1.0) Calculated Property |
| Tc | 769.12 | K | Relay (1.0) Calculated Property |
| Tfus | 344.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.952 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [822.34; 875.59] | J/mol×K | [865.36; 1063.81] | 
|
| Cp,gas | 822.34 | J/mol×K | 865.36 | Joback Calculated Property |
| Cp,gas | 833.38 | J/mol×K | 898.43 | Joback Calculated Property |
| Cp,gas | 843.48 | J/mol×K | 931.51 | Joback Calculated Property |
| Cp,gas | 852.70 | J/mol×K | 964.58 | Joback Calculated Property |
| Cp,gas | 861.09 | J/mol×K | 997.66 | Joback Calculated Property |
| Cp,gas | 868.70 | J/mol×K | 1030.73 | Joback Calculated Property |
| Cp,gas | 875.59 | J/mol×K | 1063.81 | Joback Calculated Property |
Similar Compounds
Sources
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