- InChI
- InChI=1S/C19H20ClN3O2/c1-22-8-10-23(11-9-22)19-14-12-13(20)6-7-15(14)25-17-5-3-4-16(24-2)18(17)21-19/h3-7,12H,8-11H2,1-2H3
- InChI Key
- VSQGILJVCFFROT-UHFFFAOYSA-N
- Formula
- C19H20ClN3O2
- SMILES
-
COc1cccc2c1N=C(N1CCN(C)CC1)c1c
c(Cl)ccc1O2 - Molecular Weight1
- 357.83
- 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 | 0.7662 | Relay (1.0) Calculated Property | |
| ΔfG° | 244.12 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 41.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 111.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.780 | Crippen Calculated Property | |
| McVol | 258.950 | ml/mol | McGowan Calculated Property |
| Pc | 1856.63 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2810.00; 2810.00] |
|
|
| Inp | 2810.00 | NIST | |
| Inp | 2810.00 | NIST | |
| Tboil | 719.24 | K | Relay (1.0) Calculated Property |
| Tc | 1012.58 | K | Relay (1.0) Calculated Property |
| Tfus | 407.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.927 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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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