- InChI
- InChI=1S/C20H28F3NO3/c1-14(2)24(19(26)20(21,22)23)12-16(25)13-27-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,25H,3-5,8-9,12-13H2,1-2H3
- InChI Key
- XDDFLIVZVSWUMO-UHFFFAOYSA-N
- Formula
- C20H28F3NO3
- SMILES
-
CC(C)N(CC(O)COc1ccccc1C1CCCCC1
)C(=O)C(F)(F)F - Molecular Weight1
- 387.44
- 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° | -601.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1113.89 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.84 | kJ/mol | Joback Calculated Property |
| log10WS | -5.35 | Crippen Calculated Property | |
| logPoct/wat | 4.273 | Crippen Calculated Property | |
| McVol | 286.640 | ml/mol | McGowan Calculated Property |
| Pc | 1501.15 | kPa | Joback Calculated Property |
| Inp | [2170.00; 2170.00] |
|
|
| Inp | 2170.00 | NIST | |
| Inp | 2170.00 | NIST | |
| Tboil | 882.82 | K | Joback Calculated Property |
| Tc | 1088.17 | K | Joback Calculated Property |
| Tfus | 501.12 | K | Joback Calculated Property |
| Vc | 1.073 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [955.12; 1030.51] | J/mol×K | [882.82; 1088.17] |
|
| Cp,gas | 955.12 | J/mol×K | 882.82 | Joback Calculated Property |
| Cp,gas | 970.38 | J/mol×K | 917.05 | Joback Calculated Property |
| Cp,gas | 984.47 | J/mol×K | 951.27 | Joback Calculated Property |
| Cp,gas | 997.45 | J/mol×K | 985.50 | Joback Calculated Property |
| Cp,gas | 1009.40 | J/mol×K | 1019.72 | Joback Calculated Property |
| Cp,gas | 1020.39 | J/mol×K | 1053.95 | Joback Calculated Property |
| Cp,gas | 1030.51 | J/mol×K | 1088.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Exaprolol, TFA.
Sources
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