- InChI
- InChI=1S/C20H27NO3/c1-13(2)4-5-14-10-15(6-9-19(14)22)20(23)24-18-11-16-7-8-17(12-18)21(16)3/h4,6,9-10,16-18,22H,5,7-8,11-12H2,1-3H3/t16-,17+,18+
- InChI Key
- WDYARZUQOMDODE-PIIMJCKOSA-N
- Formula
- C20H27NO3
- SMILES
-
CC(C)=CCc1cc(C(=O)OC2CC3CCC(C2
)N3C)ccc1O - Molecular Weight1
- 329.43
- 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 | 0.7890 | Relay (1.0) Calculated Property | |
| ΔfG° | -35.18 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -511.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 114.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.683 | Crippen Calculated Property | |
| McVol | 266.170 | ml/mol | McGowan Calculated Property |
| Pc | 1773.18 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2685.00 | NIST | |
| Tboil | 662.05 | K | Relay (1.0) Calculated Property |
| Tc | 946.22 | K | Relay (1.0) Calculated Property |
| Tfus | 431.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.948 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Merresectine E.
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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