- InChI
- InChI=1S/C13H17ClO3/c1-16-11-6-8-12(9-7-11)17-13(15)5-3-2-4-10-14/h6-9H,2-5,10H2,1H3
- InChI Key
- WIUNAWMQMZCBAR-UHFFFAOYSA-N
- Formula
- C13H17ClO3
- SMILES
- COc1ccc(OC(=O)CCCCCCl)cc1
- Molecular Weight1
- 256.73
- 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 | -534.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.400 | Crippen Calculated Property | |
| McVol | 195.820 | ml/mol | McGowan Calculated Property |
| Inp | [1968.00; 1968.00] |
|
|
| Inp | 1968.00 | NIST | |
| Inp | 1968.00 | NIST | |
| Tboil | 594.23 | K | Relay (1.0) Calculated Property |
| Tfus | 304.35 | 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 | [271.70; 603.33] | 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 | 3.52650e+01 | |||
| Coefficient B | 9.89220e-01 | |||
| Coefficient C | -4.62360e-04 | |||
| Coefficient D | 4.12000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 271.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 329.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 381.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 427.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 469.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 505.79 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 537.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 563.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 585.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 603.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014052; 0.0001474] | Pa×s | [369.69; 595.25] |
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 | -1.25180e+01 | |||
| Coefficient B | 2.19981e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 369.69 | |||
| Temperature range, max. | 595.25 | |||
| η | 0.0014052 | Pa×s | 369.69 | Calculated Property |
| η | 0.0009631 | Pa×s | 394.75 | Calculated Property |
| η | 0.0006906 | Pa×s | 419.81 | Calculated Property |
| η | 0.0005140 | Pa×s | 444.88 | Calculated Property |
| η | 0.0003949 | Pa×s | 469.94 | Calculated Property |
| η | 0.0003116 | Pa×s | 495.00 | Calculated Property |
| η | 0.0002515 | Pa×s | 520.06 | Calculated Property |
| η | 0.0002071 | Pa×s | 545.12 | Calculated Property |
| η | 0.0001734 | Pa×s | 570.19 | Calculated Property |
| η | 0.0001474 | Pa×s | 595.25 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Chlorohexanoic acid, 4-methoxyphenyl 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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