- InChI
- InChI=1S/C17H31NO4/c1-13(2)6-5-11-21-16(19)15-7-9-18(10-8-15)17(20)22-12-14(3)4/h13-15H,5-12H2,1-4H3
- InChI Key
- SEADBZKFPDPYKC-UHFFFAOYSA-N
- Formula
- C17H31NO4
- SMILES
-
CC(C)CCCOC(=O)C1CCN(C(=O)OCC(C
)C)CC1 - Molecular Weight1
- 313.43
- 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 | 0.8099 | Relay (... Calculated Property | |
| ΔfG° | -266.27 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -950.02 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 86.61 | kJ/mol | Relay (... Calculated Property |
| IE | 9.00 | eV | Relay (... Calculated Property |
| log10WS | -3.29 | Relay (... Calculated Property | |
| logPoct/wat | 3.470 | Crippen Calculated Property | |
| McVol | 264.390 | ml/mol | McGowan Calculated Property |
| Pc | 1283.22 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2170.00; 2170.00] |
|
|
| Inp | 2170.00 | NIST | |
| Inp | 2170.00 | NIST | |
| Tboil | 624.91 | K | Relay (... Calculated Property |
| Tc | 811.86 | K | Relay (... Calculated Property |
| Tfus | 293.23 | K | Relay (... Calculated Property |
| Vc | 0.979 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-isobutoxycarbonyl-, isohexyl 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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