- InChI
- InChI=1S/C16H15ClO2/c1-2-5-12-6-3-4-7-15(12)19-16(18)13-8-10-14(17)11-9-13/h3-4,6-11H,2,5H2,1H3
- InChI Key
- OGXMTXCERAZEAE-UHFFFAOYSA-N
- Formula
- C16H15ClO2
- SMILES
- CCCc1ccccc1OC(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 274.75
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -264.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.48 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.512 | Crippen Calculated Property | |
| McVol | 208.460 | ml/mol | McGowan Calculated Property |
| Inp | [2101.00; 2101.00] |
|
|
| Inp | 2101.00 | NIST | |
| Inp | 2101.00 | NIST | |
| Tboil | 627.16 | K | Relay (1.0) Calculated Property |
| Tfus | 309.05 | 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 | [265.23; 618.03] | 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 | -1.25680e+01 | |||
| Coefficient B | 1.19902e+00 | |||
| Coefficient C | -7.00720e-04 | |||
| Coefficient D | 1.32300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 265.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 329.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 387.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 437.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 481.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 519.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 551.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 578.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 600.27 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 618.03 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010313; 0.0001277] | Pa×s | [420.21; 672.12] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.24511e+01 | |||
| Coefficient B | 2.34236e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 420.21 | |||
| Temperature range, max. | 672.12 | |||
| η | 0.0010313 | Pa×s | 420.21 | Calculated Property |
| η | 0.0007281 | Pa×s | 448.20 | Calculated Property |
| η | 0.0005356 | Pa×s | 476.19 | Calculated Property |
| η | 0.0004076 | Pa×s | 504.18 | Calculated Property |
| η | 0.0003192 | Pa×s | 532.17 | Calculated Property |
| η | 0.0002562 | Pa×s | 560.16 | Calculated Property |
| η | 0.0002100 | Pa×s | 588.15 | Calculated Property |
| η | 0.0001752 | Pa×s | 616.14 | Calculated Property |
| η | 0.0001485 | Pa×s | 644.13 | Calculated Property |
| η | 0.0001277 | Pa×s | 672.12 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobenzoic acid, 2-propylphenyl 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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