- InChI
- InChI=1S/C14H8ClNO2/c15-12-5-3-11(4-6-12)14(17)18-13-7-1-10(9-16)2-8-13/h1-8H
- InChI Key
- PGPBOUBXPMLQLM-UHFFFAOYSA-N
- Formula
- C14H8ClNO2
- SMILES
-
N#Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc
1 - Molecular Weight1
- 257.67
- 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 | 0.6672 | Relay (... Calculated Property | |
| ΔfG° | 159.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -61.44 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 27.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.19 | kJ/mol | Relay (... Calculated Property |
| IE | 9.21 | eV | Relay (... Calculated Property |
| log10WS | -4.96 | Relay (... Calculated Property | |
| logPoct/wat | 3.431 | Crippen Calculated Property | |
| McVol | 181.660 | ml/mol | McGowan Calculated Property |
| Pc | 2640.67 | kPa | Joback Calculated Property |
| Inp | [2131.00; 2131.00] |
|
|
| Inp | 2131.00 | NIST | |
| Inp | 2131.00 | NIST | |
| Tboil | 641.45 | K | Relay (... Calculated Property |
| Tc | 913.85 | K | Relay (... Calculated Property |
| Tfus | 421.43 | K | Relay (... Calculated Property |
| Vc | 0.652 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [451.68; 497.90] | J/mol×K | [798.84; 1055.44] |
|
| Cp,gas | 451.68 | J/mol×K | 798.84 | Joback Calculated Property |
| Cp,gas | 461.84 | J/mol×K | 841.61 | Joback Calculated Property |
| Cp,gas | 470.96 | J/mol×K | 884.37 | Joback Calculated Property |
| Cp,gas | 479.08 | J/mol×K | 927.14 | Joback Calculated Property |
| Cp,gas | 486.24 | J/mol×K | 969.91 | Joback Calculated Property |
| Cp,gas | 492.50 | J/mol×K | 1012.67 | Joback Calculated Property |
| Cp,gas | 497.90 | J/mol×K | 1055.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobenzoic acid, 4-cyanophenyl ester.
Sources
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