- InChI
- InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-
- InChI Key
- VGRSISYREBBIAL-UUASQNMZSA-N
- Formula
- C21H30ClNO8
- SMILES
-
CC(=O)OC1(C)C(=O)OCC2=CCN(C)CC
C(OC(=O)C(O)(C(C)Cl)CC1C)C2=O - Molecular Weight1
- 459.92
- CAS
- 60367-00-2
- Other Names
-
- Doronine
- 4,8-Secosenecionan-8,11,16-trione, 12-(acetyloxy)-20-chloro-15,20-dihydro-15-hydroxy-4-methyl-, (15«alpha»,20R)-
- 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 | 0.8333 | Relay (1.0) Calculated Property | |
| ΔfG° | -760.51 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1437.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 126.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.992 | Crippen Calculated Property | |
| McVol | 332.710 | ml/mol | McGowan Calculated Property |
| Pc | 1121.48 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2849.00 | NIST | |
| Tboil | 700.18 | K | Relay (1.0) Calculated Property |
| Tc | 998.98 | K | Relay (1.0) Calculated Property |
| Tfus | 436.55 | K | Relay (1.0) Calculated Property |
| Vc | 1.121 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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
- McGowan Method
- NIST Webbook
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