- InChI
- InChI=1S/C12H20ClNO4/c1-2-8-17-10(15)12(5-3-4-6-12)14-11(16)18-9-7-13/h2-9H2,1H3,(H,14,16)
- InChI Key
- GUYPNUZOKUGBQL-UHFFFAOYSA-N
- Formula
- C12H20ClNO4
- SMILES
- CCCOC(=O)C1(N=C(O)OCCCl)CCCC1
- Molecular Weight1
- 277.75
- 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 | 0.8662 | Relay (... Calculated Property | |
| ΔfG° | -337.85 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -876.62 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 94.90 | kJ/mol | Relay (... Calculated Property |
| IE | 9.47 | eV | Relay (... Calculated Property |
| log10WS | -2.92 | Relay (... Calculated Property | |
| logPoct/wat | 2.422 | Crippen Calculated Property | |
| McVol | 206.180 | ml/mol | McGowan Calculated Property |
| Pc | 2141.36 | kPa | Joback Calculated Property |
| Inp | [1873.00; 1873.00] |
|
|
| Inp | 1873.00 | NIST | |
| Inp | 1873.00 | NIST | |
| Tboil | 584.54 | K | Relay (... Calculated Property |
| Tc | 807.64 | K | Relay (... Calculated Property |
| Tfus | 339.11 | K | Relay (... Calculated Property |
| Vc | 0.714 | 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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