- InChI
- InChI=1S/C19H25NO7/c1-5-19-11(2)18(3,27-17(19)24)15(22)25-10-12-6-8-20(4)9-7-13(14(12)21)26-16(19)23/h6,11,13H,5,7-10H2,1-4H3/b12-6-/t11-,13-,18-,19?/m1/s1
- InChI Key
- DEVNDOKWQVKIND-MMTOQGCZSA-N
- Formula
- C19H25NO7
- SMILES
-
CCC12C(=O)OC3CCN(C)CC=C(COC(=O
)C(C)(OC1=O)C2C)C3=O - Molecular Weight1
- 379.40
- 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 | 0.6187 | Relay (... Calculated Property | |
| ΔfG° | -621.22 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1112.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 108.34 | kJ/mol | Relay (... Calculated Property |
| IE | 8.68 | eV | Relay (... Calculated Property |
| log10WS | -1.69 | Relay (... Calculated Property | |
| logPoct/wat | 0.634 | Crippen Calculated Property | |
| McVol | 275.560 | ml/mol | McGowan Calculated Property |
| Pc | 1392.49 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2709.00; 2709.00] |
|
|
| Inp | 2709.00 | NIST | |
| Inp | 2709.00 | NIST | |
| Tboil | 672.96 | K | Relay (... Calculated Property |
| Tc | 981.90 | K | Relay (... Calculated Property |
| Tfus | 461.37 | K | Relay (... Calculated Property |
| Vc | 0.956 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Retusamine.
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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