- InChI
- InChI=1S/C21H29NO4/c1-13(2)5-6-14-9-15(10-19(25-4)20(14)23)21(24)26-18-11-16-7-8-17(12-18)22(16)3/h5,9-10,16-18,23H,6-8,11-12H2,1-4H3/t16-,17+,18-
- InChI Key
- ONGAXCZYCQUMSY-BCDXTJNWSA-N
- Formula
- C21H29NO4
- SMILES
-
COc1cc(C(=O)OC2CC3CCC(C2)N3C)c
c(CC=C(C)C)c1O - Molecular Weight1
- 359.46
- 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 | 0.8659 | Relay (... Calculated Property | |
| ΔfG° | -120.06 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -648.94 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 121.69 | kJ/mol | Relay (... Calculated Property |
| IE | 7.31 | eV | Relay (... Calculated Property |
| log10WS | -3.25 | Relay (... Calculated Property | |
| logPoct/wat | 3.691 | Crippen Calculated Property | |
| McVol | 286.130 | ml/mol | McGowan Calculated Property |
| Pc | 1396.23 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2813.00; 2813.00] |
|
|
| Inp | 2813.00 | NIST | |
| Inp | 2813.00 | NIST | |
| Tboil | 668.34 | K | Relay (... Calculated Property |
| Tc | 960.72 | K | Relay (... Calculated Property |
| Tfus | 422.62 | K | Relay (... Calculated Property |
| Vc | 1.024 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3«beta»-Merresectine D.
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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