- InChI
- InChI=1S/C21H41NO4/c1-6-10-12-18(8-3)15-25-20(23)14-17(5)22-21(24)26-16-19(9-4)13-11-7-2/h17-19H,6-16H2,1-5H3,(H,22,24)
- InChI Key
- URVNUTJHEVPINU-UHFFFAOYSA-N
- Formula
- C21H41NO4
- SMILES
-
CCCCC(CC)COC(=O)CC(C)N=C(O)OCC
(CC)CCCC - Molecular Weight1
- 371.55
- 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 | 1.1143 | Relay (... Calculated Property | |
| ΔfG° | -267.54 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1150.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 118.74 | kJ/mol | Relay (... Calculated Property |
| IE | 9.14 | eV | Relay (... Calculated Property |
| log10WS | -4.89 | Relay (... Calculated Property | |
| logPoct/wat | 5.672 | Crippen Calculated Property | |
| McVol | 331.610 | ml/mol | McGowan Calculated Property |
| Pc | 983.31 | kPa | Joback Calculated Property |
| Inp | [2502.00; 2502.00] |
|
|
| Inp | 2502.00 | NIST | |
| Inp | 2502.00 | NIST | |
| Tboil | 615.88 | K | Relay (... Calculated Property |
| Tc | 816.90 | K | Relay (... Calculated Property |
| Tfus | 259.19 | K | Relay (... Calculated Property |
| Vc | 1.204 | 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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