- InChI
- InChI=1S/C24H31NO6/c1-16(2)24(29,17(3)31-21(27)10-9-18-7-5-4-6-8-18)23(28)30-15-19-11-13-25-14-12-20(26)22(19)25/h4-11,16-17,20,22,26,29H,12-15H2,1-3H3/b10-9+/t17-,20+,22+,24+/m1/s1
- InChI Key
- PJJDXGUZICJPQG-FVRWTDGISA-N
- Formula
- C24H31NO6
- SMILES
-
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)
C12)C(C)OC(=O)C=Cc1ccccc1 - Molecular Weight1
- 429.51
- 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 | 0.9891 | Relay (1.0) Calculated Property | |
| ΔfG° | -332.36 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -848.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 142.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.937 | Crippen Calculated Property | |
| McVol | 331.540 | ml/mol | McGowan Calculated Property |
| Pc | 860.22 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2995.00 | NIST | |
| Tboil | 703.25 | K | Relay (1.0) Calculated Property |
| Tc | 995.95 | K | Relay (1.0) Calculated Property |
| Tfus | 442.50 | K | Relay (1.0) Calculated Property |
| Vc | 1.163 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3'-trans-cinnamoylindicine.
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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