- InChI
- InChI=1S/C19H28ClNO7/c1-11-9-19(26,12(2)20)17(24)28-14-6-8-21(4)7-5-13(15(14)22)10-27-16(23)18(11,3)25/h5,11-12,14,25-26H,6-10H2,1-4H3/b13-5-/t11-,12?,14-,18-,19?/m1/s1
- InChI Key
- OMHSMPLRLNEBIB-KLVGJWEWSA-N
- Formula
- C19H28ClNO7
- SMILES
-
CC1CC(O)(C(C)Cl)C(=O)OC2CCN(C)
CC=C(COC(=O)C1(C)O)C2=O - Molecular Weight1
- 417.88
- 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 | 0.8389 | Relay (1.0) Calculated Property | |
| ΔfG° | -651.96 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1218.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 132.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.422 | Crippen Calculated Property | |
| McVol | 302.960 | ml/mol | McGowan Calculated Property |
| Pc | 1323.78 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2660.00; 2676.00] |
|
|
| Inp | 2660.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Inp | 2660.00 | NIST | |
| Tboil | 686.47 | K | Relay (1.0) Calculated Property |
| Tc | 1018.17 | K | Relay (1.0) Calculated Property |
| Tfus | 438.80 | K | Relay (1.0) Calculated Property |
| Vc | 1.026 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Desacetyldoronine (otonecin-jaconine).
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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