- InChI
- InChI=1S/C18H21ClO2/c1-5-6-14(4)17(12-7-13(2)3)21-18(20)15-8-10-16(19)11-9-15/h8-11,14,17H,2,5-6H2,1,3-4H3
- InChI Key
- VSKMPLKDSXMUOU-UHFFFAOYSA-N
- Formula
- C18H21ClO2
- SMILES
-
C=C(C)C#CC(OC(=O)c1ccc(Cl)cc1)
C(C)CCC - Molecular Weight1
- 304.81
- 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 | 0.6007 | Relay (... Calculated Property | |
| ΔfG° | 234.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -161.44 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 36.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.47 | kJ/mol | Relay (... Calculated Property |
| IE | 8.82 | eV | Relay (... Calculated Property |
| log10WS | -5.70 | Relay (... Calculated Property | |
| logPoct/wat | 4.881 | Crippen Calculated Property | |
| McVol | 247.500 | ml/mol | McGowan Calculated Property |
| Pc | 1739.01 | kPa | Joback Calculated Property |
| Tboil | 599.99 | K | Relay (... Calculated Property |
| Tc | 808.53 | K | Relay (... Calculated Property |
| Tfus | 303.65 | K | Relay (... Calculated Property |
| Vc | 0.848 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [668.84; 750.19] | J/mol×K | [761.30; 988.45] | 
|
| Cp,gas | 668.84 | J/mol×K | 761.30 | Joback Calculated Property |
| Cp,gas | 685.10 | J/mol×K | 799.16 | Joback Calculated Property |
| Cp,gas | 700.22 | J/mol×K | 837.02 | Joback Calculated Property |
| Cp,gas | 714.24 | J/mol×K | 874.88 | Joback Calculated Property |
| Cp,gas | 727.21 | J/mol×K | 912.74 | Joback Calculated Property |
| Cp,gas | 739.18 | J/mol×K | 950.59 | Joback Calculated Property |
| Cp,gas | 750.19 | J/mol×K | 988.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester.
Sources
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