- InChI
- InChI=1S/C19H27NO4/c1-12(2)20(16(6)21)9-8-10-23-18-11-13(3)19(24-17(7)22)15(5)14(18)4/h8-9,11-12H,10H2,1-7H3/b9-8+
- InChI Key
- PFZRDNUAGKEPQX-CMDGGOBGSA-N
- Formula
- C19H27NO4
- SMILES
-
CC(=O)Oc1c(C)cc(OCC=CN(C(C)=O)
C(C)C)c(C)c1C - Molecular Weight1
- 333.42
- 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 | 0.8217 | Relay (1.0) Calculated Property | |
| ΔfG° | -96.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -702.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.43 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.687 | Crippen Calculated Property | |
| McVol | 275.370 | ml/mol | McGowan Calculated Property |
| Pc | 1455.68 | kPa | Joback Calculated Property |
| Inp | 2660.00 | NIST | |
| Tboil | 617.95 | K | Relay (1.0) Calculated Property |
| Tc | 855.40 | K | Relay (1.0) Calculated Property |
| Tfus | 389.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.988 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [833.00; 909.26] | J/mol×K | [849.46; 1057.55] | 
|
| Cp,gas | 833.00 | J/mol×K | 849.46 | Joback Calculated Property |
| Cp,gas | 848.37 | J/mol×K | 884.14 | Joback Calculated Property |
| Cp,gas | 862.63 | J/mol×K | 918.82 | Joback Calculated Property |
| Cp,gas | 875.83 | J/mol×K | 953.50 | Joback Calculated Property |
| Cp,gas | 887.99 | J/mol×K | 988.19 | Joback Calculated Property |
| Cp,gas | 899.12 | J/mol×K | 1022.87 | Joback Calculated Property |
| Cp,gas | 909.26 | J/mol×K | 1057.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Metipranolol desacetyl - H2O, acetylated.
Sources
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