- InChI
- InChI=1S/C22H31NO6/c1-7-12-27-22-11-10-20(28-17(5)25)13-19(22)8-9-21(29-18(6)26)14-23(15(2)3)16(4)24/h7,10-11,13,15,21H,1,8-9,12,14H2,2-6H3
- InChI Key
- UJBWAUBMYKANJL-UHFFFAOYSA-N
- Formula
- C22H31NO6
- SMILES
-
C=CCOc1ccc(OC(C)=O)cc1CCC(CN(C
(C)=O)C(C)C)OC(C)=O - Molecular Weight1
- 405.48
- 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 | 0.9747 | Relay (1.0) Calculated Property | |
| ΔfG° | -280.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1042.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 113.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.298 | Crippen Calculated Property | |
| McVol | 325.080 | ml/mol | McGowan Calculated Property |
| Pc | 1244.21 | kPa | Joback Calculated Property |
| Inp | [3100.00; 3100.00] |
|
|
| Inp | 3100.00 | NIST | |
| Inp | 3100.00 | NIST | |
| Tboil | 683.69 | K | Relay (1.0) Calculated Property |
| Tc | 873.97 | K | Relay (1.0) Calculated Property |
| Tfus | 348.72 | K | Relay (1.0) Calculated Property |
| Vc | 1.147 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1054.16; 1112.44] | J/mol×K | [976.51; 1196.89] |
|
| Cp,gas | 1054.16 | J/mol×K | 976.51 | Joback Calculated Property |
| Cp,gas | 1067.52 | J/mol×K | 1013.24 | Joback Calculated Property |
| Cp,gas | 1079.38 | J/mol×K | 1049.97 | Joback Calculated Property |
| Cp,gas | 1089.78 | J/mol×K | 1086.70 | Joback Calculated Property |
| Cp,gas | 1098.74 | J/mol×K | 1123.43 | Joback Calculated Property |
| Cp,gas | 1106.28 | J/mol×K | 1160.16 | Joback Calculated Property |
| Cp,gas | 1112.44 | J/mol×K | 1196.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Oxprenolol hydroxy , isomer II, acetylated.
Sources
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