- InChI
- InChI=1S/C25H35NO3/c1-16(2)6-8-18-12-20(13-19(24(18)27)9-7-17(3)4)25(28)29-23-14-21-10-11-22(15-23)26(21)5/h6-7,12-13,21-23,27H,8-11,14-15H2,1-5H3/t21-,22+,23-
- InChI Key
- MYEROKWORYNFGZ-NUNAXRQHSA-N
- Formula
- C25H35NO3
- SMILES
-
CC(C)=CCc1cc(C(=O)OC2CC3CCC(C2
)N3C)cc(CC=C(C)C)c1O - Molecular Weight1
- 397.55
- 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 | 0.8729 | Relay (... Calculated Property | |
| ΔfG° | 31.39 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -563.09 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 131.69 | kJ/mol | Relay (... Calculated Property |
| IE | 7.24 | eV | Relay (... Calculated Property |
| log10WS | -4.50 | Relay (... Calculated Property | |
| logPoct/wat | 5.192 | Crippen Calculated Property | |
| McVol | 332.320 | ml/mol | McGowan Calculated Property |
| Pc | 1104.56 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 3070.00 | NIST | |
| Tboil | 687.66 | K | Relay (... Calculated Property |
| Tc | 979.37 | K | Relay (... Calculated Property |
| Tfus | 426.63 | K | Relay (... Calculated Property |
| Vc | 1.172 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3«beta»-Merresectine C.
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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