- InChI
- InChI=1S/C22H28F7NO3/c1-14(2)30(19(32)20(23,24)21(25,26)22(27,28)29)12-16(31)13-33-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,31H,3-5,8-9,12-13H2,1-2H3
- InChI Key
- OQLCBAGSZKDZJS-UHFFFAOYSA-N
- Formula
- C22H28F7NO3
- SMILES
-
CC(C)N(CC(O)COc1ccccc1C1CCCCC1
)C(=O)C(F)(F)C(F)(F)C(F)(F)F - Molecular Weight1
- 487.45
- 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 | 0.9269 | Relay (1.0) Calculated Property | |
| ΔfG° | -1358.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2091.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.544 | Crippen Calculated Property | |
| McVol | 321.900 | ml/mol | McGowan Calculated Property |
| Pc | 1176.85 | kPa | Joback Calculated Property |
| Inp | 2160.00 | NIST | |
| Tboil | 680.72 | K | Relay (1.0) Calculated Property |
| Tc | 840.39 | K | Relay (1.0) Calculated Property |
| Tfus | 350.56 | K | Relay (1.0) Calculated Property |
| Vc | 1.176 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1104.10; 1179.15] | J/mol×K | [919.20; 1125.73] | 
|
| Cp,gas | 1104.10 | J/mol×K | 919.20 | Joback Calculated Property |
| Cp,gas | 1118.83 | J/mol×K | 953.62 | Joback Calculated Property |
| Cp,gas | 1132.51 | J/mol×K | 988.04 | Joback Calculated Property |
| Cp,gas | 1145.25 | J/mol×K | 1022.47 | Joback Calculated Property |
| Cp,gas | 1157.20 | J/mol×K | 1056.89 | Joback Calculated Property |
| Cp,gas | 1168.45 | J/mol×K | 1091.31 | Joback Calculated Property |
| Cp,gas | 1179.15 | J/mol×K | 1125.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Exaprolol, HFB.
Sources
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