- InChI
- InChI=1S/C26H37NO8/c1-16(28)27(26(5,6)7)14-22(34-18(3)30)15-32-25-23(20-10-8-9-11-20)12-21(33-17(2)29)13-24(25)35-19(4)31/h12-13,20,22H,8-11,14-15H2,1-7H3
- InChI Key
- NPBNHQPXWQDFJA-UHFFFAOYSA-N
- Formula
- C26H37NO8
- SMILES
-
CC(=O)Oc1cc(OC(C)=O)c(OCC(CN(C
(C)=O)C(C)(C)C)OC(C)=O)c(C2CCC C2)c1 - Molecular Weight1
- 491.57
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -536.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1243.07 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 53.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.97 | kJ/mol | Joback Calculated Property |
| log10WS | -5.75 | Crippen Calculated Property | |
| logPoct/wat | 4.152 | Crippen Calculated Property | |
| McVol | 382.320 | ml/mol | McGowan Calculated Property |
| Pc | 1082.78 | kPa | Joback Calculated Property |
| Inp | [2890.00; 2890.00] |
|
|
| Inp | 2890.00 | NIST | |
| Inp | 2890.00 | NIST | |
| Tboil | 1165.11 | K | Joback Calculated Property |
| Tc | 1429.08 | K | Joback Calculated Property |
| Tfus | 766.19 | K | Joback Calculated Property |
| Vc | 1.421 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1339.43; 1358.73] | J/mol×K | [1165.11; 1429.08] |
|
| Cp,gas | 1339.43 | J/mol×K | 1165.11 | Joback Calculated Property |
| Cp,gas | 1347.68 | J/mol×K | 1209.11 | Joback Calculated Property |
| Cp,gas | 1353.60 | J/mol×K | 1253.10 | Joback Calculated Property |
| Cp,gas | 1357.26 | J/mol×K | 1297.10 | Joback Calculated Property |
| Cp,gas | 1358.73 | J/mol×K | 1341.09 | Joback Calculated Property |
| Cp,gas | 1358.09 | J/mol×K | 1385.09 | Joback Calculated Property |
| Cp,gas | 1355.41 | J/mol×K | 1429.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Penbutolol dihydroxy, acetylated.
Sources
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