- InChI
- InChI=1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
- InChI Key
- CSSPKOOFFDJUJC-UHFFFAOYSA-N
- Formula
- C17H14ClN3O2
- SMILES
-
CC(=O)Nc1ccc2c(c1)C(c1ccccc1Cl
)=NCC(=O)N2 - Molecular Weight1
- 327.76
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.7801 | Relay (1.0) Calculated Property | |
| ΔfG° | 383.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -113.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 124.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.088 | Crippen Calculated Property | |
| McVol | 233.030 | ml/mol | McGowan Calculated Property |
| Pc | 2773.00 | kPa | Joback Calculated Property |
| Inp | [3263.00; 3263.00] |
|
|
| Inp | 3263.00 | NIST | |
| Inp | 3263.00 | NIST | |
| Tboil | 708.56 | K | Relay (1.0) Calculated Property |
| Tc | 1115.64 | K | Relay (1.0) Calculated Property |
| Tfus | 505.62 | K | Relay (1.0) Calculated Property |
| Vc | 0.803 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [709.99; 735.70] | J/mol×K | [992.29; 1269.36] |
|
| Cp,gas | 709.99 | J/mol×K | 992.29 | Joback Calculated Property |
| Cp,gas | 719.20 | J/mol×K | 1038.47 | Joback Calculated Property |
| Cp,gas | 726.37 | J/mol×K | 1084.65 | Joback Calculated Property |
| Cp,gas | 731.50 | J/mol×K | 1130.82 | Joback Calculated Property |
| Cp,gas | 734.61 | J/mol×K | 1177.00 | Joback Calculated Property |
| Cp,gas | 735.70 | J/mol×K | 1223.18 | Joback Calculated Property |
| Cp,gas | 734.79 | J/mol×K | 1269.36 | Joback Calculated Property |
Similar Compounds
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Sources
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