- InChI
- InChI=1S/C19H16ClN/c20-19-9-5-14(6-10-19)11-18(13-21)17-8-7-15-3-1-2-4-16(15)12-17/h5-12H,1-4H2/b18-11+
- InChI Key
- HEXLRYKATIMRRB-WOJGMQOQSA-N
- Formula
- C19H16ClN
- SMILES
-
N#CC(=Cc1ccc(Cl)cc1)c1ccc2c(c1
)CCCC2 - Molecular Weight1
- 293.79
- CAS
- 21848-14-6
- 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).
- 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 | 0.6266 | Relay (1.0) Calculated Property | |
| ΔfG° | 554.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 251.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.283 | Crippen Calculated Property | |
| McVol | 229.510 | ml/mol | McGowan Calculated Property |
| Pc | 1989.43 | kPa | Joback Calculated Property |
| Tboil | 695.41 | K | Relay (1.0) Calculated Property |
| Tc | 974.04 | K | Relay (1.0) Calculated Property |
| Tfus | 413.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.807 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [640.62; 715.00] | J/mol×K | [861.65; 1127.21] | 
|
| Cp,gas | 640.62 | J/mol×K | 861.65 | Joback Calculated Property |
| Cp,gas | 654.87 | J/mol×K | 905.91 | Joback Calculated Property |
| Cp,gas | 668.15 | J/mol×K | 950.17 | Joback Calculated Property |
| Cp,gas | 680.62 | J/mol×K | 994.43 | Joback Calculated Property |
| Cp,gas | 692.47 | J/mol×K | 1038.69 | Joback Calculated Property |
| Cp,gas | 703.87 | J/mol×K | 1082.95 | Joback Calculated Property |
| Cp,gas | 715.00 | J/mol×K | 1127.21 | Joback Calculated Property |
Similar Compounds
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Sources
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