- InChI
- InChI=1S/C22H41NO4/c1-3-5-7-8-9-10-11-12-13-19-26-21(24)20-14-16-23(17-15-20)22(25)27-18-6-4-2/h20H,3-19H2,1-2H3
- InChI Key
- MPSDLNDWIVSWQV-UHFFFAOYSA-N
- Formula
- C22H41NO4
- SMILES
-
CCCCCCCCCCCOC(=O)C1CCN(C(=O)OC
CCC)CC1 - Molecular Weight1
- 383.57
- 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 | 1.0475 | Relay (... Calculated Property | |
| ΔfG° | -223.29 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1011.77 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 111.31 | kJ/mol | Relay (... Calculated Property |
| IE | 9.09 | eV | Relay (... Calculated Property |
| log10WS | -5.07 | Relay (... Calculated Property | |
| logPoct/wat | 5.709 | Crippen Calculated Property | |
| McVol | 334.840 | ml/mol | McGowan Calculated Property |
| Pc | 928.98 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2791.00; 2791.00] |
|
|
| Inp | 2791.00 | NIST | |
| Inp | 2791.00 | NIST | |
| Tboil | 659.05 | K | Relay (... Calculated Property |
| Tc | 860.24 | K | Relay (... Calculated Property |
| Tfus | 292.29 | K | Relay (... Calculated Property |
| Vc | 1.262 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, n-butoxycarbonyl-, undecyl ester.
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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