- InChI
- InChI=1S/C12H23NO4/c1-5-16-12(15)13-10(4)11(14)17-8-6-7-9(2)3/h9-10H,5-8H2,1-4H3,(H,13,15)
- InChI Key
- QVNNZMLPTQZXQR-UHFFFAOYSA-N
- Formula
- C12H23NO4
- SMILES
- CCOC(O)=NC(C)C(=O)OCCCC(C)C
- Molecular Weight1
- 245.32
- 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 | 0.8545 | Relay (... Calculated Property | |
| ΔfG° | -341.76 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -938.30 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 88.79 | kJ/mol | Relay (... Calculated Property |
| IE | 9.24 | eV | Relay (... Calculated Property |
| log10WS | -2.17 | Relay (... Calculated Property | |
| logPoct/wat | 2.305 | Crippen Calculated Property | |
| McVol | 204.800 | ml/mol | McGowan Calculated Property |
| Pc | 1837.26 | kPa | Joback Calculated Property |
| Inp | [1603.00; 1603.00] |
|
|
| Inp | 1603.00 | NIST | |
| Inp | 1603.00 | NIST | |
| Tboil | 545.86 | K | Relay (... Calculated Property |
| Tc | 724.20 | K | Relay (... Calculated Property |
| Tfus | 298.18 | K | Relay (... Calculated Property |
| Vc | 0.745 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-ethoxycarbonyl-, 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
- Joback Method
- McGowan Method
- NIST Webbook
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