- InChI
- InChI=1S/C25H31NO2/c1-24(2)13-8-14-25(3)20-17-26(16-19(20)11-12-22(24)25)21(23(27)28-4)15-18-9-6-5-7-10-18/h5-7,9-12,16-17,21-22H,8,13-15H2,1-4H3/t21-,22?,25+/m1/s1
- InChI Key
- XEQFDLHTNOKWPU-IYRGYZHQSA-N
- Formula
- C25H31NO2
- SMILES
-
COC(=O)C(Cc1ccccc1)n1cc2c(c1)C
1(C)CCCC(C)(C)C1C=C2 - Molecular Weight1
- 377.52
- 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 | 0.6596 | Relay (1.0) Calculated Property | |
| ΔfG° | 198.49 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -272.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 119.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.556 | Crippen Calculated Property | |
| McVol | 311.290 | ml/mol | McGowan Calculated Property |
| Pc | 1058.60 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2690.00 | NIST | |
| Tboil | 682.98 | K | Relay (1.0) Calculated Property |
| Tc | 999.34 | K | Relay (1.0) Calculated Property |
| Tfus | 384.96 | K | Relay (1.0) Calculated Property |
| Vc | 1.114 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Poligodial + Phe (methyl ester) adduct, (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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