- InChI
- InChI=1S/C18H20O4/c1-18-7-6-10-9(12(18)4-5-15(18)21)2-3-11-16(10)13(19)8-14(20)17(11)22/h8-10,12,20H,2-7H2,1H3
- InChI Key
- SDARQPHJTCICSI-UHFFFAOYSA-N
- Formula
- C18H20O4
- SMILES
-
CC12CCC3C4=C(CCC3C1CCC2=O)C(=O
)C(O)=CC4=O - Molecular Weight1
- 300.35
- CAS
- 94996-48-2
- 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).
- 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° | -195.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -623.39 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.01 | kJ/mol | Joback Calculated Property |
| log10WS | -3.34 | Crippen Calculated Property | |
| logPoct/wat | 2.682 | Crippen Calculated Property | |
| McVol | 223.020 | ml/mol | McGowan Calculated Property |
| Pc | 2421.88 | kPa | Joback Calculated Property |
| Tboil | 968.69 | K | Joback Calculated Property |
| Tc | 1222.95 | K | Joback Calculated Property |
| Tfus | 675.24 | K | Joback Calculated Property |
| Vc | 0.842 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [813.48; 922.58] | J/mol×K | [968.69; 1222.95] | 
|
| Cp,gas | 813.48 | J/mol×K | 968.69 | Joback Calculated Property |
| Cp,gas | 832.36 | J/mol×K | 1011.07 | Joback Calculated Property |
| Cp,gas | 850.74 | J/mol×K | 1053.44 | Joback Calculated Property |
| Cp,gas | 868.80 | J/mol×K | 1095.82 | Joback Calculated Property |
| Cp,gas | 886.68 | J/mol×K | 1138.20 | Joback Calculated Property |
| Cp,gas | 904.56 | J/mol×K | 1180.57 | Joback Calculated Property |
| Cp,gas | 922.58 | J/mol×K | 1222.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hydroxyestra-2,5(10)-diene-1,4,17-trione.
Sources
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