- 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
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -219.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.325 | Crippen Calculated Property | |
| McVol | 223.620 | ml/mol | McGowan Calculated Property |
| Inp | [1873.00; 1873.00] |
|
|
| Inp | 1873.00 | NIST | |
| Inp | 1873.00 | NIST | |
| Tboil | 581.06 | K | Relay (1.0) Calculated Property |
| Tfus | 285.21 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [302.41; 679.55] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.12320e+01 | |||
| Coefficient B | 1.19946e+00 | |||
| Coefficient C | -6.50820e-04 | |||
| Coefficient D | 1.09680e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 302.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 368.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 428.56 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 481.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 528.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 568.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 604.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 634.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 659.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 679.55 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobenzoic acid, 2-methyloct-5-yn-4-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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