- InChI
- InChI=1S/C23H31NO6/c1-6-14(3)20(25)30-23(5)15(4)12-16(7-2)21(26)29-18-9-11-24-10-8-17(19(18)24)13-28-22(23)27/h6-8,15,18-19H,9-13H2,1-5H3/b14-6-,16-7-/t15-,18-,19?,23-/m1/s1
- InChI Key
- MGQIZYQQEVSTTF-YZMKKPCBSA-N
- Formula
- C23H31NO6
- SMILES
-
CC=C(C)C(=O)OC1(C)C(=O)OCC2=CC
N3CCC(OC(=O)C(=CC)CC1C)C23 - Molecular Weight1
- 417.50
- 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 | 0.6718 | Relay (1.0) Calculated Property | |
| ΔfG° | -342.21 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -923.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 124.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.710 | Crippen Calculated Property | |
| McVol | 321.750 | ml/mol | McGowan Calculated Property |
| Pc | 822.36 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2858.00 | NIST | |
| Tboil | 697.23 | K | Relay (1.0) Calculated Property |
| Tc | 967.03 | K | Relay (1.0) Calculated Property |
| Tfus | 434.50 | K | Relay (1.0) Calculated Property |
| Vc | 1.099 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 9-Angeloylanacrotine.
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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