- InChI
- InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3+/t13-,14+,17?,18?/m0/s1
- InChI Key
- NOQVBHHOUTTZGE-FFIQDWLQSA-N
- Formula
- C18H23NO6
- SMILES
-
CC=C1CC2(CO)OC2(C)C(=O)OCC2=CC
N3CCC(OC1=O)C23 - Molecular Weight1
- 349.38
- 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 | 0.7026 | Relay (... Calculated Property | |
| ΔfG° | -431.76 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -857.04 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 135.54 | kJ/mol | Relay (... Calculated Property |
| IE | 8.00 | eV | Relay (... Calculated Property |
| log10WS | -1.43 | Relay (... Calculated Property | |
| logPoct/wat | 0.326 | Crippen Calculated Property | |
| McVol | 249.040 | ml/mol | McGowan Calculated Property |
| Pc | 1443.66 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2478.00; 2560.00] |
|
|
| Inp | 2478.00 | NIST | |
| Inp | 2560.00 | NIST | |
| Inp | 2478.00 | NIST | |
| Tboil | 688.45 | K | Relay (... Calculated Property |
| Tc | 984.56 | K | Relay (... Calculated Property |
| Tfus | 482.09 | K | Relay (... Calculated Property |
| Vc | 0.902 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Erucifoline (E).
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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