- InChI
- InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m1/s1
- InChI Key
- JERGUCIJOXJXHF-LRUBYMQBSA-N
- Formula
- C21H32O3
- SMILES
-
CC(=O)C1(O)CCC2C3CC=C4CC(O)CCC
4(C)C3CCC21C - Molecular Weight1
- 332.48
- CAS
- 387-79-1
- Other Names
-
- Pregn-5-en-20-one, 3«beta»,17-dihydroxy-
- 17«alpha»-Hydroxypregnenolone
- 17-Hydroxy-«delta»5-pregnenolone
- 17-Hydroxypregnenolone
- 5-Pregnen-3«beta»,17«alpha»-diol-20-one
- 3-«beta»,17-Dihydroxypregn-5-en-20-one
- 3,17-Dihydroxypregn-5-en-20-one, (3«beta»,17«alpha»)-
- 3«beta»,17«alpha»-Dihydroxypregn-5-en-20-one
- NSC 63853
- 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 | 0.6740 | Relay (1.0) Calculated Property | |
| ΔfG° | -113.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -585.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 142.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.630 | Crippen Calculated Property | |
| McVol | 272.320 | ml/mol | McGowan Calculated Property |
| Pc | 1915.26 | kPa | Joback Calculated Property |
| Inp | 2889.90 | NIST | |
| Tboil | 647.31 | K | Relay (1.0) Calculated Property |
| Tc | 959.63 | K | Relay (1.0) Calculated Property |
| Tfus | 466.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.979 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1031.15; 1244.75] | J/mol×K | [957.27; 1183.73] | 
|
| Cp,gas | 1031.15 | J/mol×K | 957.27 | Joback Calculated Property |
| Cp,gas | 1060.55 | J/mol×K | 995.01 | Joback Calculated Property |
| Cp,gas | 1091.88 | J/mol×K | 1032.76 | Joback Calculated Property |
| Cp,gas | 1125.55 | J/mol×K | 1070.50 | Joback Calculated Property |
| Cp,gas | 1161.97 | J/mol×K | 1108.24 | Joback Calculated Property |
| Cp,gas | 1201.57 | J/mol×K | 1145.99 | Joback Calculated Property |
| Cp,gas | 1244.75 | J/mol×K | 1183.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregn-5-en-20-one, 3,17-dihydroxy-, (3«beta»)-.
Sources
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