- InChI
- InChI=1S/C28H53NO4/c1-5-9-11-12-13-14-15-16-17-18-19-20-23-32-27(30)26(21-7-3)29-28(31)33-24-25(8-4)22-10-6-2/h7,25-26H,3,5-6,8-24H2,1-2,4H3,(H,29,31)
- InChI Key
- HGJAZJWOCPTHDY-UHFFFAOYSA-N
- Formula
- C28H53NO4
- SMILES
-
C=CCC(N=C(O)OCC(CC)CCCC)C(=O)O
CCCCCCCCCCCCCC - Molecular Weight1
- 467.72
- 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).
- 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 | 1.3596 | Relay (... Calculated Property | |
| ΔfG° | -136.80 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1142.61 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 140.90 | kJ/mol | Relay (... Calculated Property |
| IE | 9.24 | eV | Relay (... Calculated Property |
| log10WS | -7.24 | Relay (... Calculated Property | |
| logPoct/wat | 8.322 | Crippen Calculated Property | |
| McVol | 425.940 | ml/mol | McGowan Calculated Property |
| Pc | 682.78 | kPa | Joback Calculated Property |
| Tboil | 692.93 | K | Relay (... Calculated Property |
| Tc | 875.10 | K | Relay (... Calculated Property |
| Tfus | 294.88 | K | Relay (... Calculated Property |
| Vc | 1.540 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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
- Joback Method
- McGowan Method
- NIST Webbook
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