- InChI
- InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2
- InChI Key
- MEUGUMOVYNSGEW-UHFFFAOYSA-N
- Formula
- C17H16ClN3O2
- SMILES
-
Oc1ccc2c(c1)Oc1ccc(Cl)cc1C(N1C
CNCC1)=N2 - Molecular Weight1
- 329.78
- 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 | 0.8324 | Relay (... Calculated Property | |
| ΔfG° | 177.03 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 5.56 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 135.14 | kJ/mol | Relay (... Calculated Property |
| IE | 7.51 | eV | Relay (... Calculated Property |
| log10WS | -4.00 | Relay (... Calculated Property | |
| logPoct/wat | 3.135 | Crippen Calculated Property | |
| McVol | 230.770 | ml/mol | McGowan Calculated Property |
| Pc | 3113.26 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2900.00 | NIST | |
| Tboil | 721.66 | K | Relay (... Calculated Property |
| Tc | 1084.73 | K | Relay (... Calculated Property |
| Tfus | 470.14 | K | Relay (... Calculated Property |
| Vc | 0.803 | m3/kmol | Relay (... 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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