- InChI
- InChI=1S/C21H31NO3/c1-18-6-3-13-12-20(13,18)17(22-23)11-14-15(18)4-7-19(2)16(14)5-8-21(19)24-9-10-25-21/h13-16,23H,3-12H2,1-2H3/b22-17+
- InChI Key
- PSPXJIQWKGPYMD-OQKWZONESA-N
- Formula
- C21H31NO3
- SMILES
-
CC12CCC3C(CC(=NO)C45CC4CCC35C)
C1CCC21OCCO1 - Molecular Weight1
- 345.48
- CAS
- 2777-12-0
- 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).
- 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 | 0.6479 | Relay (... Calculated Property | |
| ΔfG° | 126.77 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -369.26 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 127.65 | kJ/mol | Relay (... Calculated Property |
| IE | 8.28 | eV | Relay (... Calculated Property |
| log10WS | -4.31 | Relay (... Calculated Property | |
| logPoct/wat | 4.212 | Crippen Calculated Property | |
| McVol | 264.880 | ml/mol | McGowan Calculated Property |
| Pc | 1859.51 | kPa | Joback Calculated Property |
| Tboil | 657.39 | K | Relay (... Calculated Property |
| Tc | 991.29 | K | Relay (... Calculated Property |
| Tfus | 422.16 | K | Relay (... Calculated Property |
| Vc | 1.032 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 17-Ethylenedioxy-3alpha, 5alpha-cycloandrostan-6-one oxime.
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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