- InChI
- InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
- InChI Key
- IUDFNNHFARLIPF-UHFFFAOYSA-N
- Formula
- C9H6ClNO
- SMILES
- N#CCC(=O)c1cccc(Cl)c1
- Molecular Weight1
- 179.60
- CAS
- 21667-62-9
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 120.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 32.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.18 | kJ/mol | Joback Calculated Property |
| log10WS | -3.10 | Crippen Calculated Property | |
| logPoct/wat | 2.436 | Crippen Calculated Property | |
| McVol | 129.100 | ml/mol | McGowan Calculated Property |
| Pc | 3210.04 | kPa | Joback Calculated Property |
| Tboil | 630.36 | K | Joback Calculated Property |
| Tc | 870.27 | K | Joback Calculated Property |
| Tfus | 374.97 | K | Joback Calculated Property |
| Vc | 0.512 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [275.38; 320.08] | J/mol×K | [630.36; 870.27] | 
|
| Cp,gas | 275.38 | J/mol×K | 630.36 | Joback Calculated Property |
| Cp,gas | 284.47 | J/mol×K | 670.34 | Joback Calculated Property |
| Cp,gas | 292.85 | J/mol×K | 710.33 | Joback Calculated Property |
| Cp,gas | 300.57 | J/mol×K | 750.31 | Joback Calculated Property |
| Cp,gas | 307.66 | J/mol×K | 790.30 | Joback Calculated Property |
| Cp,gas | 314.15 | J/mol×K | 830.28 | Joback Calculated Property |
| Cp,gas | 320.08 | J/mol×K | 870.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chlorobenzoylacetonitrile.
Sources
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