- InChI
- InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16?,17?,18?,19?,20?,21-/m1/s1
- InChI Key
- CHNXZKVNWQUJIB-XOFSEUKCSA-N
- Formula
- C21H28O2
- SMILES
-
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(
C)C3CCC21C - Molecular Weight1
- 312.45
- CAS
- 17554-63-1
- 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 | 0.5470 | Relay (1.0) Calculated Property | |
| ΔfG° | 260.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -184.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 124.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.883 | Crippen Calculated Property | |
| McVol | 257.850 | ml/mol | McGowan Calculated Property |
| Pc | 2021.76 | kPa | Joback Calculated Property |
| Tboil | 653.54 | K | Relay (1.0) Calculated Property |
| Tc | 956.07 | K | Relay (1.0) Calculated Property |
| Tfus | 473.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.903 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [902.56; 1099.10] | J/mol×K | [873.83; 1122.27] | 
|
| Cp,gas | 902.56 | J/mol×K | 873.83 | Joback Calculated Property |
| Cp,gas | 930.26 | J/mol×K | 915.24 | Joback Calculated Property |
| Cp,gas | 959.28 | J/mol×K | 956.64 | Joback Calculated Property |
| Cp,gas | 990.16 | J/mol×K | 998.05 | Joback Calculated Property |
| Cp,gas | 1023.41 | J/mol×K | 1039.46 | Joback Calculated Property |
| Cp,gas | 1059.55 | J/mol×K | 1080.87 | Joback Calculated Property |
| Cp,gas | 1099.10 | J/mol×K | 1122.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ethisterone.
Sources
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