- InChI
- InChI=1S/C16H13F8NO4/c17-14(18,19)9-29-12(27)8-25(13(28)15(20,21)16(22,23)24)11(26)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
- InChI Key
- VZWHUPBRNBKZGR-UHFFFAOYSA-N
- Formula
- C16H13F8NO4
- SMILES
-
O=C(CN(C(=O)CCc1ccccc1)C(=O)C(
F)(F)C(F)(F)F)OCC(F)(F)F - Molecular Weight1
- 435.27
- 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° | -1734.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2134.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.75 | kJ/mol | Joback Calculated Property |
| log10WS | -4.25 | Crippen Calculated Property | |
| logPoct/wat | 3.278 | Crippen Calculated Property | |
| McVol | 247.260 | ml/mol | McGowan Calculated Property |
| Pc | 1530.66 | kPa | Joback Calculated Property |
| Inp | [1598.00; 1598.00] |
|
|
| Inp | 1598.00 | NIST | |
| Inp | 1598.00 | NIST | |
| Tboil | 773.10 | K | Joback Calculated Property |
| Tc | 957.07 | K | Joback Calculated Property |
| Tfus | 512.97 | K | Joback Calculated Property |
| Vc | 0.989 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [746.27; 801.14] | J/mol×K | [773.10; 957.07] |
|
| Cp,gas | 746.27 | J/mol×K | 773.10 | Joback Calculated Property |
| Cp,gas | 757.31 | J/mol×K | 803.76 | Joback Calculated Property |
| Cp,gas | 767.50 | J/mol×K | 834.42 | Joback Calculated Property |
| Cp,gas | 776.90 | J/mol×K | 865.08 | Joback Calculated Property |
| Cp,gas | 785.60 | J/mol×K | 895.74 | Joback Calculated Property |
| Cp,gas | 793.65 | J/mol×K | 926.41 | Joback Calculated Property |
| Cp,gas | 801.14 | J/mol×K | 957.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-phenylpropionyl glycine, PFP-TFE.
Sources
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