- InChI
- InChI=1S/C16H19ClO2/c1-4-5-6-15(11-12(2)3)19-16(18)13-7-9-14(17)10-8-13/h7-10,12,15H,4,11H2,1-3H3
- InChI Key
- HTRZUGYDEBUERV-UHFFFAOYSA-N
- Formula
- C16H19ClO2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1ccc(Cl)c
c1 - Molecular Weight1
- 278.77
- 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 | 0.5664 | Relay (... Calculated Property | |
| ΔfG° | 138.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -219.64 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 33.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.82 | kJ/mol | Relay (... Calculated Property |
| IE | 9.12 | eV | Relay (... Calculated Property |
| log10WS | -5.40 | Relay (... Calculated Property | |
| logPoct/wat | 4.325 | Crippen Calculated Property | |
| McVol | 223.620 | ml/mol | McGowan Calculated Property |
| Pc | 1970.05 | kPa | Joback Calculated Property |
| Inp | [1873.00; 1873.00] |
|
|
| Inp | 1873.00 | NIST | |
| Inp | 1873.00 | NIST | |
| Tboil | 581.06 | K | Relay (... Calculated Property |
| Tc | 792.96 | K | Relay (... Calculated Property |
| Tfus | 291.66 | K | Relay (... Calculated Property |
| Vc | 0.773 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [584.87; 665.17] | J/mol×K | [718.98; 946.36] |
|
| Cp,gas | 584.87 | J/mol×K | 718.98 | Joback Calculated Property |
| Cp,gas | 600.89 | J/mol×K | 756.88 | Joback Calculated Property |
| Cp,gas | 615.80 | J/mol×K | 794.77 | Joback Calculated Property |
| Cp,gas | 629.65 | J/mol×K | 832.67 | Joback Calculated Property |
| Cp,gas | 642.48 | J/mol×K | 870.57 | Joback Calculated Property |
| Cp,gas | 654.30 | J/mol×K | 908.46 | Joback Calculated Property |
| Cp,gas | 665.17 | J/mol×K | 946.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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