- InChI
- InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18?,20-,21-/m1/s1
- InChI Key
- XWFWMYFLNHTEBF-NLPWGACESA-N
- Formula
- C21H30O3
- SMILES
-
COC(=O)C1CCC2C3CCC4=CC(=O)CCC4
(C)C3CCC12C - Molecular Weight1
- 330.46
- CAS
- 2681-55-2
- Other Names
-
- Methyl 3-keto-4-etiocholenate
- 4-Androstene-17-carboxylic acid, 3-oxo-, methyl ester
- Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17«beta»)-
- Methyl 3-oxo-4-androstene-17beta-carboxylate
- Methyl-3-oxoandrost-4-ene-17B-carboxylate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -54.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -562.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.29 | kJ/mol | Joback Calculated Property |
| log10WS | -4.74 | Crippen Calculated Property | |
| logPoct/wat | 4.307 | Crippen Calculated Property | |
| McVol | 268.020 | ml/mol | McGowan Calculated Property |
| Pc | 1648.43 | kPa | Joback Calculated Property |
| Inp | 2730.00 | NIST | |
| Tboil | 867.58 | K | Joback Calculated Property |
| Tc | 1115.31 | K | Joback Calculated Property |
| Tfus | 573.57 | K | Joback Calculated Property |
| Vc | 1.010 | m3/kmol | Joback 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
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)
Find more compounds similar to 17beta-Acetoxy-10-isoandrost-4-en-3-one.
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