- InChI
- InChI=1S/C11H8ClNO2/c12-6-1-7-15-11(14)10-4-2-9(8-13)3-5-10/h1-6H,7H2/b6-1+
- InChI Key
- XVSJUDNOFHITQB-LZCJLJQNSA-N
- Formula
- C11H8ClNO2
- SMILES
- N#Cc1ccc(C(=O)OCC=CCl)cc1
- Molecular Weight1
- 221.64
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 112.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -23.75 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.00 | kJ/mol | Joback Calculated Property |
| log10WS | -3.41 | Crippen Calculated Property | |
| logPoct/wat | 2.468 | Crippen Calculated Property | |
| McVol | 158.850 | ml/mol | McGowan Calculated Property |
| Pc | 2707.03 | kPa | Joback Calculated Property |
| Inp | 1723.00 | NIST | |
| Tboil | 702.70 | K | Joback Calculated Property |
| Tc | 938.91 | K | Joback Calculated Property |
| Tfus | 414.66 | K | Joback Calculated Property |
| Vc | 0.623 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [369.36; 418.01] | J/mol×K | [702.70; 938.91] | 
|
| Cp,gas | 369.36 | J/mol×K | 702.70 | Joback Calculated Property |
| Cp,gas | 379.24 | J/mol×K | 742.07 | Joback Calculated Property |
| Cp,gas | 388.36 | J/mol×K | 781.44 | Joback Calculated Property |
| Cp,gas | 396.75 | J/mol×K | 820.80 | Joback Calculated Property |
| Cp,gas | 404.47 | J/mol×K | 860.17 | Joback Calculated Property |
| Cp,gas | 411.54 | J/mol×K | 899.54 | Joback Calculated Property |
| Cp,gas | 418.01 | J/mol×K | 938.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, 3-chloroprop-2-enyl ester.
Sources
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