- InChI
- InChI=1S/C21H32O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12,14-19,24-25H,4-10H2,1-3H3/t12-,14-,15?,16-,17-,18?,19?,20+,21-/m0/s1
- InChI Key
- OUDYGQOKBCRPKZ-DOCSSMEGSA-N
- Formula
- C21H32O4
- SMILES
-
CC(=O)C1CCC2C3C(O)CC4CC(=O)CCC
4(C)C3C(O)CC12C - Molecular Weight1
- 348.48
- 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 | 0.7158 | Relay (1.0) Calculated Property | |
| ΔfG° | -266.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -821.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 143.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.745 | Crippen Calculated Property | |
| McVol | 278.190 | ml/mol | McGowan Calculated Property |
| Pc | 1762.45 | kPa | Joback Calculated Property |
| Inp | [2613.00; 2613.00] |
|
|
| Inp | 2613.00 | NIST | |
| Inp | 2613.00 | NIST | |
| Inp | 2613.00 | NIST | |
| Tboil | 671.46 | K | Relay (1.0) Calculated Property |
| Tc | 994.82 | K | Relay (1.0) Calculated Property |
| Tfus | 468.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.987 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1111.86; 1293.56] | J/mol×K | [1011.37; 1244.02] |
|
| Cp,gas | 1111.86 | J/mol×K | 1011.37 | Joback Calculated Property |
| Cp,gas | 1138.99 | J/mol×K | 1050.14 | Joback Calculated Property |
| Cp,gas | 1166.99 | J/mol×K | 1088.92 | Joback Calculated Property |
| Cp,gas | 1196.16 | J/mol×K | 1127.69 | Joback Calculated Property |
| Cp,gas | 1226.78 | J/mol×K | 1166.47 | Joback Calculated Property |
| Cp,gas | 1259.15 | J/mol×K | 1205.24 | Joback Calculated Property |
| Cp,gas | 1293.56 | J/mol×K | 1244.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Allopregnane-7«alpha»,11«alpha»-diol-3,20-dione.
Sources
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