- InChI
- InChI=1S/C19H31NO4/c1-3-5-7-8-9-12-16-23-17(21)19(13-10-11-14-19)20-18(22)24-15-6-4-2/h2H,3,5-16H2,1H3,(H,20,22)
- InChI Key
- MUWBUTAAFDQSCM-UHFFFAOYSA-N
- Formula
- C19H31NO4
- SMILES
-
C#CCCOC(O)=NC1(C(=O)OCCCCCCCC)
CCCC1 - Molecular Weight1
- 337.45
- 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 | 0.9938 | Relay (... Calculated Property | |
| ΔfG° | -81.77 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -741.25 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 116.05 | kJ/mol | Relay (... Calculated Property |
| IE | 8.97 | eV | Relay (... Calculated Property |
| log10WS | -4.78 | Relay (... Calculated Property | |
| logPoct/wat | 4.157 | Crippen Calculated Property | |
| McVol | 283.970 | ml/mol | McGowan Calculated Property |
| Pc | 1426.15 | kPa | Joback Calculated Property |
| Tboil | 646.22 | K | Relay (... Calculated Property |
| Tc | 853.60 | K | Relay (... Calculated Property |
| Tfus | 347.95 | K | Relay (... Calculated Property |
| Vc | 1.000 | 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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