- InChI
- InChI=1S/C26H33NO3/c1-5-30-24(29)21(15-18-9-6-7-10-22(18)28)27-16-19-11-12-23-25(2,3)13-8-14-26(23,4)20(19)17-27/h6-7,9-12,16-17,21,23,28H,5,8,13-15H2,1-4H3/t21?,23?,26-/m1/s1
- InChI Key
- IPINMWHPWYBHOL-GMLYINLCSA-N
- Formula
- C26H33NO3
- SMILES
-
CCOC(=O)C(Cc1ccccc1O)n1cc2c(c1
)C1(C)CCCC(C)(C)C1C=C2 - Molecular Weight1
- 407.55
- 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 | 0.8304 | Relay (1.0) Calculated Property | |
| ΔfG° | 65.45 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -479.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 136.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.651 | Crippen Calculated Property | |
| McVol | 331.250 | ml/mol | McGowan Calculated Property |
| Pc | 1410.02 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2985.00 | NIST | |
| Tboil | 699.46 | K | Relay (1.0) Calculated Property |
| Tc | 1042.45 | K | Relay (1.0) Calculated Property |
| Tfus | 417.85 | K | Relay (1.0) Calculated Property |
| Vc | 1.180 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Poligodial + o-Tyr (ethyl ester) adduct (R,S).
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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