- InChI
- InChI=1S/C28H35NO4/c1-6-32-26(31)24(16-20-8-11-22(12-9-20)33-19(2)30)29-17-21-10-13-25-27(3,4)14-7-15-28(25,5)23(21)18-29/h8-13,17-18,24-25H,6-7,14-16H2,1-5H3/t24-,25?,28+/m1/s1
- InChI Key
- NZYKEFNDAKGIFI-CTGOOGPZSA-N
- Formula
- C28H35NO4
- SMILES
-
CCOC(=O)C(Cc1ccc(OC(C)=O)cc1)n
1cc2c(c1)C1(C)CCCC(C)(C)C1C=C2 - Molecular Weight1
- 449.58
- 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 | 0.8685 | Relay (1.0) Calculated Property | |
| ΔfG° | -35.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -668.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 133.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.871 | Crippen Calculated Property | |
| McVol | 361.000 | ml/mol | McGowan Calculated Property |
| Pc | 700.55 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3096.00; 3096.00] |
|
|
| Inp | 3096.00 | NIST | |
| Inp | 3096.00 | NIST | |
| Tboil | 726.44 | K | Relay (1.0) Calculated Property |
| Tc | 1040.31 | K | Relay (1.0) Calculated Property |
| Tfus | 393.81 | K | Relay (1.0) Calculated Property |
| Vc | 1.300 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Poligodial + p-Tyr (ethyl ester) adduct (S), acetylated, # 2.
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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