- InChI
- InChI=1S/C16H13ClN2O2/c1-18-14-5-3-2-4-13(14)16(21)19(10-15(18)20)12-8-6-11(17)7-9-12/h2-9H,10H2,1H3
- InChI Key
- JNLDODBGVIFIPV-UHFFFAOYSA-N
- Formula
- C16H13ClN2O2
- SMILES
-
CN1C(=O)CN(c2ccc(Cl)cc2)C(=O)c
2ccccc21 - Molecular Weight1
- 300.74
- CAS
- 1036-16-4
- 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 | 0.6724 | Relay (1.0) Calculated Property | |
| ΔfG° | 130.73 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -97.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 106.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.963 | Crippen Calculated Property | |
| McVol | 213.260 | ml/mol | McGowan Calculated Property |
| Pc | 2603.11 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 690.90 | K | Relay (1.0) Calculated Property |
| Tc | 1020.20 | K | Relay (1.0) Calculated Property |
| Tfus | 435.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.761 | 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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