- InChI
- InChI=1S/C11H11ClN2O2/c1-13-6-10(15)14(2)9-4-3-7(12)5-8(9)11(13)16/h3-5H,6H2,1-2H3
- InChI Key
- CIMPFYWWMSFTPB-UHFFFAOYSA-N
- Formula
- C11H11ClN2O2
- SMILES
- CN1CC(=O)N(C)c2ccc(Cl)cc2C1=O
- Molecular Weight1
- 238.67
- CAS
- 1018-72-0
- 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).
- 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 | 0.6041 | Relay (1.0) Calculated Property | |
| ΔfG° | 14.73 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -228.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 88.59 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.388 | Crippen Calculated Property | |
| McVol | 166.570 | ml/mol | McGowan Calculated Property |
| Pc | 3005.91 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 624.43 | K | Relay (1.0) Calculated Property |
| Tc | 902.23 | K | Relay (1.0) Calculated Property |
| Tfus | 418.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.602 | m3/kmol | Relay (1.0) 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
- McGowan Method
- NIST Webbook
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