- InChI
- InChI=1S/C21H35NO4/c1-3-5-7-8-9-10-11-14-18-25-19(23)21(15-12-13-16-21)22-20(24)26-17-6-4-2/h2H,3,5-18H2,1H3,(H,22,24)
- InChI Key
- GHAGDFNYBOJABL-UHFFFAOYSA-N
- Formula
- C21H35NO4
- SMILES
-
C#CCCOC(O)=NC1(C(=O)OCCCCCCCCC
C)CCCC1 - Molecular Weight1
- 365.51
- 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 | 1.0654 | Relay (... Calculated Property | |
| ΔfG° | -66.52 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -783.20 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 124.35 | kJ/mol | Relay (... Calculated Property |
| IE | 9.02 | eV | Relay (... Calculated Property |
| log10WS | -5.43 | Relay (... Calculated Property | |
| logPoct/wat | 4.937 | Crippen Calculated Property | |
| McVol | 312.150 | ml/mol | McGowan Calculated Property |
| Pc | 1239.83 | kPa | Joback Calculated Property |
| Inp | 2490.00 | NIST | |
| Tboil | 661.48 | K | Relay (... Calculated Property |
| Tc | 871.31 | K | Relay (... Calculated Property |
| Tfus | 351.35 | K | Relay (... Calculated Property |
| Vc | 1.108 | 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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