- InChI
- InChI=1S/C24H37N3O3/c1-15(25-28-4)19-9-10-20-18-8-7-16-13-17(26-29-5)11-12-23(16,2)22(18)21(27-30-6)14-24(19,20)3/h13,18-20,22H,7-12,14H2,1-6H3/b25-15-,26-17+,27-21+/t18?,19-,20?,22?,23+,24-/m0/s1
- InChI Key
- VHOQRAHXASWUEU-VXPSNPRFSA-N
- Formula
- C24H37N3O3
- SMILES
-
CON=C1C=C2CCC3C(C(=NOC)CC4(C)C
(C(C)=NOC)CCC34)C2(C)CC1 - Molecular Weight1
- 415.57
- 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 | 0.7608 | Relay (1.0) Calculated Property | |
| ΔfG° | 383.71 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -70.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 119.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.202 | Crippen Calculated Property | |
| McVol | 335.930 | ml/mol | McGowan Calculated Property |
| Pc | 953.19 | kPa | Joback Calculated Property |
| Inp | [2869.00; 2869.00] |
|
|
| Inp | 2869.00 | NIST | |
| Inp | 2869.00 | NIST | |
| Tboil | 670.05 | K | Relay (1.0) Calculated Property |
| Tc | 953.76 | K | Relay (1.0) Calculated Property |
| Tfus | 379.26 | K | Relay (1.0) Calculated Property |
| Vc | 1.169 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pregnen-3,11,20-trione, 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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