- InChI
- InChI=1S/C23H36N2O2/c1-6-15-8-10-19-18-9-7-16-13-17(24-26-4)11-12-22(16,2)21(18)20(25-27-5)14-23(15,19)3/h13,15,18-19,21H,6-12,14H2,1-5H3/b24-17+,25-20+/t15-,18?,19?,21?,22-,23+/m1/s1
- InChI Key
- RMSHLJBTFSFPCM-ZCPDDAHHSA-N
- Formula
- C23H36N2O2
- SMILES
-
CCC1CCC2C3CCC4=CC(=NOC)CCC4(C)
C3C(=NOC)CC12C - Molecular Weight1
- 372.54
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- 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 |
|---|---|---|---|
| ω | 0.6564 | Relay (1.0) Calculated Property | |
| ΔfG° | 336.53 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -88.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 109.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.590 | Crippen Calculated Property | |
| McVol | 310.290 | ml/mol | McGowan Calculated Property |
| Pc | 1092.10 | kPa | Joback Calculated Property |
| Inp | [2655.00; 2655.00] |
|
|
| Inp | 2655.00 | NIST | |
| Inp | 2655.00 | NIST | |
| Tboil | 654.37 | K | Relay (1.0) Calculated Property |
| Tc | 928.67 | K | Relay (1.0) Calculated Property |
| Tfus | 366.93 | K | Relay (1.0) Calculated Property |
| Vc | 1.082 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pregnen-3,11-dione, MO.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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