- InChI
- InChI=1S/C23H21F14NO4/c1-4-7-13-8-5-6-9-15(13)41-11-14(42-17(40)19(26,27)21(30,31)23(35,36)37)10-38(12(2)3)16(39)18(24,25)20(28,29)22(32,33)34/h4-6,8-9,12,14H,1,7,10-11H2,2-3H3
- InChI Key
- DBANNUCXAQOZMF-UHFFFAOYSA-N
- Formula
- C23H21F14NO4
- SMILES
-
C=CCc1ccccc1OCC(CN(C(=O)C(F)(F
)C(F)(F)C(F)(F)F)C(C)C)OC(=O)C (F)(F)C(F)(F)C(F)(F)F - Molecular Weight1
- 641.39
- CAS
- 959084-08-3
- 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).
- 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 |
|---|---|---|---|
| ω | 0.9149 | Relay (1.0) Calculated Property | |
| ΔfG° | -2738.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3562.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.609 | Crippen Calculated Property | |
| McVol | 356.510 | ml/mol | McGowan Calculated Property |
| Pc | 826.69 | kPa | Joback Calculated Property |
| Inp | [1861.00; 1861.00] |
|
|
| Inp | 1861.00 | NIST | |
| Inp | 1861.00 | NIST | |
| Tboil | 630.05 | K | Relay (1.0) Calculated Property |
| Tc | 752.60 | K | Relay (1.0) Calculated Property |
| Tfus | 335.56 | K | Relay (1.0) Calculated Property |
| Vc | 1.310 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1176.87; 1246.32] | J/mol×K | [888.52; 1090.25] |
|
| Cp,gas | 1176.87 | J/mol×K | 888.52 | Joback Calculated Property |
| Cp,gas | 1190.17 | J/mol×K | 922.14 | Joback Calculated Property |
| Cp,gas | 1202.58 | J/mol×K | 955.76 | Joback Calculated Property |
| Cp,gas | 1214.23 | J/mol×K | 989.39 | Joback Calculated Property |
| Cp,gas | 1225.30 | J/mol×K | 1023.01 | Joback Calculated Property |
| Cp,gas | 1235.94 | J/mol×K | 1056.63 | Joback Calculated Property |
| Cp,gas | 1246.32 | J/mol×K | 1090.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Alprenolol, HFB.
Sources
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