- InChI
- InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m0/s1
- InChI Key
- AURFZBICLPNKBZ-ZGLJFNAKSA-N
- Formula
- C21H34O2
- SMILES
-
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)
C3CCC12C - Molecular Weight1
- 318.49
- CAS
- 128-20-1
- Other Names
-
- Pregnan-20-one, 3-hydroxy-, (3«alpha»,5«beta»)-
- 5«beta»-Pregnan-20-one, 3«alpha»-hydroxy-
- Pregnanolone II
- SKF 6455
- 3«alpha»-Hydroxy-5«beta»-tetrahydroprogesterone
- 3«alpha»,5«beta»-Epimeric pregnanolone
- 3«alpha»-Hydroxy-5«beta»-pregnan-20-one
- Pregnanolone
- 3«alpha»,5«beta»-Pregnanolone
- 3-Hydroxypregnan-20-one, (3«alpha»,5«beta»)-
- 3alpha-hydroxy-5beta-Pregnan-20-one
- 5beta-Pregnan-3alpha-ol-20-one
- 5«beta»-Pregnan-3«alpha»-ol-20-one
- NSC 82867
- 5B-Pregnan-3A-ol-20-one
- 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 | 0.6092 | Relay (1.0) Calculated Property | |
| ΔfG° | 0.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -563.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.73 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.595 | Crippen Calculated Property | |
| McVol | 270.750 | ml/mol | McGowan Calculated Property |
| Pc | 1631.17 | kPa | Joback Calculated Property |
| Inp | [2605.00; 2643.00] |
|
|
| Inp | 2605.00 | NIST | |
| Inp | 2642.00 | NIST | |
| Inp | 2643.00 | NIST | |
| Tboil | 663.51 | K | Relay (1.0) Calculated Property |
| Tc | 949.83 | K | Relay (1.0) Calculated Property |
| Tfus | 440.95 | K | Relay (1.0) Calculated Property |
| Vc | 0.969 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [981.31; 1138.56] | J/mol×K | [856.04; 1080.43] |
|
| Cp,gas | 981.31 | J/mol×K | 856.04 | Joback Calculated Property |
| Cp,gas | 1006.66 | J/mol×K | 893.44 | Joback Calculated Property |
| Cp,gas | 1031.94 | J/mol×K | 930.84 | Joback Calculated Property |
| Cp,gas | 1057.47 | J/mol×K | 968.24 | Joback Calculated Property |
| Cp,gas | 1083.54 | J/mol×K | 1005.63 | Joback Calculated Property |
| Cp,gas | 1110.47 | J/mol×K | 1043.03 | Joback Calculated Property |
| Cp,gas | 1138.56 | J/mol×K | 1080.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregnan-3«alpha»-ol-20-one.
Sources
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