- InChI
- InChI=1S/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m1/s1
- InChI Key
- YLFRRPUBVUAHSR-VJQWSGFBSA-N
- Formula
- C21H30O2
- SMILES
-
CC(=O)C1=CCC2C3CC=C4CC(O)CCC4(
C)C3CCC12C - Molecular Weight1
- 314.46
- CAS
- 1162-53-4
- Other Names
-
- Pregna-5,16-dien-20-one, 3«beta»-hydroxy-
- «delta»16-Pregnenolone
- 16-Dehydropregnenolone
- 16-Dehydropregnolone
- Pregna-5,16-dienolone
- 5,16-Pregnadien-3«beta»-ol-20-one
- 5,16-Pregnadien-3beta-ol-20-one
- 3-«beta»-hydroxypregna-5,16-dien-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).
- 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 | 0.5794 | Relay (1.0) Calculated Property | |
| ΔfG° | 56.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -400.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 130.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.435 | Crippen Calculated Property | |
| McVol | 262.150 | ml/mol | McGowan Calculated Property |
| Pc | 1783.35 | kPa | Joback Calculated Property |
| Tboil | 643.12 | K | Relay (1.0) Calculated Property |
| Tc | 932.85 | K | Relay (1.0) Calculated Property |
| Tfus | 429.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.939 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [917.24; 1071.08] | J/mol×K | [873.66; 1102.41] | 
|
| Cp,gas | 917.24 | J/mol×K | 873.66 | Joback Calculated Property |
| Cp,gas | 940.91 | J/mol×K | 911.78 | Joback Calculated Property |
| Cp,gas | 964.93 | J/mol×K | 949.91 | Joback Calculated Property |
| Cp,gas | 989.63 | J/mol×K | 988.03 | Joback Calculated Property |
| Cp,gas | 1015.33 | J/mol×K | 1026.16 | Joback Calculated Property |
| Cp,gas | 1042.38 | J/mol×K | 1064.28 | Joback Calculated Property |
| Cp,gas | 1071.08 | J/mol×K | 1102.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregna-5,16-dien-20-one, 3-hydroxy-, (3«beta»)-.
Sources
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