- InChI
- InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3
- InChI Key
- NCMZQTLCXHGLOK-UHFFFAOYSA-N
- Formula
- C21H30O3
- SMILES
-
CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=
O)C4(C)CCC32)C1 - Molecular Weight1
- 330.47
- 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 | 0.5268 | Relay (... Calculated Property | |
| ΔfG° | -54.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -607.94 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 24.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.38 | kJ/mol | Relay (... Calculated Property |
| IE | 8.24 | eV | Relay (... Calculated Property |
| log10WS | -4.46 | Aq. Sol... | |
| logPoct/wat | 4.450 | Crippen Calculated Property | |
| McVol | 268.020 | ml/mol | McGowan Calculated Property |
| Pc | 1648.43 | kPa | Joback Calculated Property |
| Tboil | 633.55 | K | Relay (... Calculated Property |
| Tc | 916.03 | K | Relay (... Calculated Property |
| Tfus | 412.21 | K | Relay (... Calculated Property |
| Vc | 0.958 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [945.49; 1111.01] | J/mol×K | [867.58; 1115.31] | 
|
| Cp,gas | 945.49 | J/mol×K | 867.58 | Joback Calculated Property |
| Cp,gas | 971.99 | J/mol×K | 908.87 | Joback Calculated Property |
| Cp,gas | 998.46 | J/mol×K | 950.16 | Joback Calculated Property |
| Cp,gas | 1025.25 | J/mol×K | 991.45 | Joback Calculated Property |
| Cp,gas | 1052.70 | J/mol×K | 1032.74 | Joback Calculated Property |
| Cp,gas | 1081.18 | J/mol×K | 1074.03 | Joback Calculated Property |
| Cp,gas | 1111.01 | J/mol×K | 1115.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5,6-dehydroisoandrosterone acetate.
Sources
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