- InChI
- InChI=1S/C23H38N2O2/c1-15(24-26-4)19-8-9-20-18-7-6-16-14-17(25-27-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h16,18-21H,6-14H2,1-5H3/b24-15+,25-17+/t16-,18?,19?,20?,21?,22?,23?/m0/s1
- InChI Key
- BRBZYVRSVCPKEU-QFSYNTFFSA-N
- Formula
- C23H38N2O2
- SMILES
-
CON=C1CCC2(C)C(CCC3C2CCC2(C)C(
C(C)=NOC)CCC32)C1 - Molecular Weight1
- 374.56
- 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 | 0.6603 | Relay (1.0) Calculated Property | |
| ΔfG° | 328.12 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -162.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.15 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.670 | Crippen Calculated Property | |
| McVol | 314.590 | ml/mol | McGowan Calculated Property |
| Pc | 1073.57 | kPa | Joback Calculated Property |
| Inp | 2868.00 | NIST | |
| Tboil | 657.61 | K | Relay (1.0) Calculated Property |
| Tc | 940.88 | K | Relay (1.0) Calculated Property |
| Tfus | 388.99 | K | Relay (1.0) Calculated Property |
| Vc | 1.112 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Pregnanedione, MO TMS.
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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