- InChI
- InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3
- InChI Key
- LHNVKVKZPHUYQO-UHFFFAOYSA-N
- Formula
- C21H28O3
- SMILES
-
CC(=O)C12OC1CC1C3CCC4=CC(=O)CC
C4(C)C3CCC12C - Molecular Weight1
- 328.45
- CAS
- 1097-51-4
- Other Names
-
- Pregn-4-ene-3,20-dione, 16-«alpha»,17-epoxy-
- 16-«alpha»,17-Epoxypregn-4-ene-3,20-dione
- 16«alpha»,17«alpha»-Epoxypregn-4-ene-3,20-dione
- 16«alpha»,17«alpha»-epoxyprogesterone
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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 | 0.5187 | Relay (1.0) Calculated Property | |
| ΔfG° | 44.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -466.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.855 | Crippen Calculated Property | |
| McVol | 257.160 | ml/mol | McGowan Calculated Property |
| Pc | 1841.99 | kPa | Joback Calculated Property |
| Tboil | 638.89 | K | Relay (1.0) Calculated Property |
| Tc | 949.92 | K | Relay (1.0) Calculated Property |
| Tfus | 440.77 | K | Relay (1.0) Calculated Property |
| Vc | 0.958 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [921.39; 1132.72] | J/mol×K | [870.55; 1126.69] | 
|
| Cp,gas | 921.39 | J/mol×K | 870.55 | Joback Calculated Property |
| Cp,gas | 950.56 | J/mol×K | 913.24 | Joback Calculated Property |
| Cp,gas | 981.32 | J/mol×K | 955.93 | Joback Calculated Property |
| Cp,gas | 1014.29 | J/mol×K | 998.62 | Joback Calculated Property |
| Cp,gas | 1050.10 | J/mol×K | 1041.31 | Joback Calculated Property |
| Cp,gas | 1089.37 | J/mol×K | 1084.00 | Joback Calculated Property |
| Cp,gas | 1132.72 | J/mol×K | 1126.69 | Joback Calculated Property |
| ΔfusH | 26.40 | kJ/mol | 328.50 | NIST |
Similar Compounds
Find more compounds similar to Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16«alpha»)-.
Sources
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