- InChI
- InChI=1S/C21H32O2/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/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m1/s1
- InChI Key
- RWBRUCCWZPSBFC-RBYYVXPSSA-N
- Formula
- C21H32O2
- SMILES
-
CC(O)C1CCC2C3CCC4=CC(=O)CCC4(C
)C3CCC12C - Molecular Weight1
- 316.48
- CAS
- 145-14-2
- Other Names
-
- Pregn-4-en-3-one, 20«alpha»-hydroxy-
- Progesterol-20«alpha»
- 20«alpha»-Dihydroprogesterone
- 20«alpha»-Hydroxydihydroprogesterone
- 20«alpha»-Hydroxypreg-4-en-3-one
- 20«alpha»-Hydroxyprogesterone
- 20«alpha»-Progerol
- 20(S)-Hydroxyprogesterone
- 20-«alpha»-Hydroxypregn-4-en-3-one
- NSC 68630
- Pregn-4-en-20«alpha»-ol-3-one
- (20S)-20-hydroxypregn-4-en-3-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 | 0.6219 | Relay (... Calculated Property | |
| ΔfG° | 40.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -478.64 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 22.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 126.28 | kJ/mol | Relay (... Calculated Property |
| IE | 8.78 | eV | Relay (... Calculated Property |
| log10WS | -4.36 | Relay (... Calculated Property | |
| logPoct/wat | 4.515 | Crippen Calculated Property | |
| McVol | 266.450 | ml/mol | McGowan Calculated Property |
| Pc | 1723.16 | kPa | Joback Calculated Property |
| Tboil | 657.25 | K | Relay (... Calculated Property |
| Tc | 950.29 | K | Relay (... Calculated Property |
| Tfus | 445.49 | K | Relay (... Calculated Property |
| Vc | 0.944 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [964.98; 1127.47] | J/mol×K | [883.03; 1116.78] | 
|
| Cp,gas | 964.98 | J/mol×K | 883.03 | Joback Calculated Property |
| Cp,gas | 990.52 | J/mol×K | 921.99 | Joback Calculated Property |
| Cp,gas | 1016.25 | J/mol×K | 960.95 | Joback Calculated Property |
| Cp,gas | 1042.50 | J/mol×K | 999.91 | Joback Calculated Property |
| Cp,gas | 1069.57 | J/mol×K | 1038.86 | Joback Calculated Property |
| Cp,gas | 1097.78 | J/mol×K | 1077.82 | Joback Calculated Property |
| Cp,gas | 1127.47 | J/mol×K | 1116.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregn-4-en-3-one, 20-hydroxy-, (20S)-.
Sources
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