- InChI
- InChI=1S/C20H28ClNO6/c1-12-8-19(17(21)9-18(12)28-15(4)25)26-11-16(27-14(3)24)10-22(13(2)23)20(5,6)7/h8-9,16H,10-11H2,1-7H3
- InChI Key
- JLOBLUPBRPXJKV-UHFFFAOYSA-N
- Formula
- C20H28ClNO6
- SMILES
-
CC(=O)Oc1cc(Cl)c(OCC(CN(C(C)=O
)C(C)(C)C)OC(C)=O)cc1C - Molecular Weight1
- 413.89
- 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 | 0.9197 | Relay (1.0) Calculated Property | |
| ΔfG° | -401.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1146.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 109.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.531 | Crippen Calculated Property | |
| McVol | 313.440 | ml/mol | McGowan Calculated Property |
| Pc | 1345.70 | kPa | Joback Calculated Property |
| Inp | 2260.00 | NIST | |
| Tboil | 640.53 | K | Relay (1.0) Calculated Property |
| Tc | 881.94 | K | Relay (1.0) Calculated Property |
| Tfus | 362.05 | K | Relay (1.0) Calculated Property |
| Vc | 1.136 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [985.58; 1038.84] | J/mol×K | [973.69; 1196.91] | 
|
| Cp,gas | 985.58 | J/mol×K | 973.69 | Joback Calculated Property |
| Cp,gas | 997.80 | J/mol×K | 1010.89 | Joback Calculated Property |
| Cp,gas | 1008.63 | J/mol×K | 1048.10 | Joback Calculated Property |
| Cp,gas | 1018.13 | J/mol×K | 1085.30 | Joback Calculated Property |
| Cp,gas | 1026.30 | J/mol×K | 1122.51 | Joback Calculated Property |
| Cp,gas | 1033.20 | J/mol×K | 1159.71 | Joback Calculated Property |
| Cp,gas | 1038.84 | J/mol×K | 1196.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Bupranolol, hydroxy, acetylated.
Sources
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