- InChI
- InChI=1S/C20H25NO7/c1-4-13-9-20(11-26-12(2)22)19(3,28-20)18(24)25-10-14-5-7-21-8-6-15(16(14)21)27-17(13)23/h4-5,15-16H,6-11H2,1-3H3/b13-4-/t15-,16-,19?,20?/m1/s1
- InChI Key
- PSLAXCVGXXVNFJ-VFCKIOPBSA-N
- Formula
- C20H25NO7
- SMILES
-
CC=C1CC2(COC(C)=O)OC2(C)C(=O)O
CC2=CCN3CCC(OC1=O)C23 - Molecular Weight1
- 391.42
- 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 | 0.6538 | Relay (1.0) Calculated Property | |
| ΔfG° | -523.94 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1048.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 126.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.81 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.897 | Crippen Calculated Property | |
| McVol | 278.790 | ml/mol | McGowan Calculated Property |
| Pc | 1150.56 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2610.00; 2680.00] |
|
|
| Inp | 2610.00 | NIST | |
| Inp | 2680.00 | NIST | |
| Inp | 2610.00 | NIST | |
| Tboil | 691.21 | K | Relay (1.0) Calculated Property |
| Tc | 955.10 | K | Relay (1.0) Calculated Property |
| Tfus | 436.36 | K | Relay (1.0) Calculated Property |
| Vc | 1.014 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Acetylerucifoline.
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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