- InChI
- InChI=1S/C21H29NO6/c1-7-8-18-11-19(27-16(5)24)9-10-21(18)26-13-20(28-17(6)25)12-22(14(2)3)15(4)23/h7,9-11,14,20H,1,8,12-13H2,2-6H3
- InChI Key
- LBOSTHQFSRFOGE-UHFFFAOYSA-N
- Formula
- C21H29NO6
- SMILES
-
C=CCc1cc(OC(C)=O)ccc1OCC(CN(C(
C)=O)C(C)C)OC(C)=O - Molecular Weight1
- 391.46
- Other Names
-
- Alprenolol, hydroxy, acetylated
- 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 | 0.9229 | Relay (1.0) Calculated Property | |
| ΔfG° | -288.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1029.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.908 | Crippen Calculated Property | |
| McVol | 310.990 | ml/mol | McGowan Calculated Property |
| Pc | 1332.96 | kPa | Joback Calculated Property |
| Inp | 2575.00 | NIST | |
| Tboil | 675.40 | K | Relay (1.0) Calculated Property |
| Tc | 865.85 | K | Relay (1.0) Calculated Property |
| Tfus | 347.86 | K | Relay (1.0) Calculated Property |
| Vc | 1.098 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [994.53; 1053.40] | J/mol×K | [953.63; 1171.02] | 
|
| Cp,gas | 994.53 | J/mol×K | 953.63 | Joback Calculated Property |
| Cp,gas | 1007.82 | J/mol×K | 989.86 | Joback Calculated Property |
| Cp,gas | 1019.69 | J/mol×K | 1026.09 | Joback Calculated Property |
| Cp,gas | 1030.16 | J/mol×K | 1062.33 | Joback Calculated Property |
| Cp,gas | 1039.25 | J/mol×K | 1098.56 | Joback Calculated Property |
| Cp,gas | 1046.99 | J/mol×K | 1134.79 | Joback Calculated Property |
| Cp,gas | 1053.40 | J/mol×K | 1171.02 | Joback Calculated Property |
Similar Compounds
Sources
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