- InChI
- InChI=1S/C12H13ClO2/c1-3-4-9(2)15-12(14)10-5-7-11(13)8-6-10/h3,5-9H,1,4H2,2H3
- InChI Key
- RRBRGAXTEHCQAZ-UHFFFAOYSA-N
- Formula
- C12H13ClO2
- SMILES
- C=CCC(C)OC(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 224.68
- 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.
- Ip : 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 | -322.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.461 | Crippen Calculated Property | |
| McVol | 171.560 | ml/mol | McGowan Calculated Property |
| Inp | [1518.00; 1539.00] |
|
|
| Inp | 1519.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1529.00 | NIST | |
| Inp | 1539.00 | NIST | |
| Inp | 1534.00 | NIST | |
| Inp | 1518.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1534.00 | NIST | |
| Ip | [2059.00; 2096.00] |
|
|
| Ip | 2059.00 | NIST | |
| Ip | 2077.00 | NIST | |
| Ip | 2093.00 | NIST | |
| Ip | 2096.00 | NIST | |
| Ip | 2065.00 | NIST | |
| Ip | 2070.00 | NIST | |
| Ip | 2059.00 | NIST | |
| Ip | 2096.00 | NIST | |
| Tboil | 546.91 | K | Relay (1.0) Calculated Property |
| Tfus | 268.70 | 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 | [224.96; 505.26] | 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 | 6.00100e+00 | |||
| Coefficient B | 9.43320e-01 | |||
| Coefficient C | -5.45060e-04 | |||
| Coefficient D | 1.01000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 224.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 275.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 321.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 361.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 396.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 426.11 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 451.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 473.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 491.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 505.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026341; 0.0001779] | Pa×s | [319.43; 570.53] |
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 | -1.20633e+01 | |||
| Coefficient B | 1.95622e+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. | 319.43 | |||
| Temperature range, max. | 570.53 | |||
| η | 0.0026341 | Pa×s | 319.43 | Calculated Property |
| η | 0.0016106 | Pa×s | 347.33 | Calculated Property |
| η | 0.0010595 | Pa×s | 375.23 | Calculated Property |
| η | 0.0007386 | Pa×s | 403.13 | Calculated Property |
| η | 0.0005395 | Pa×s | 431.03 | Calculated Property |
| η | 0.0004094 | Pa×s | 458.93 | Calculated Property |
| η | 0.0003207 | Pa×s | 486.83 | Calculated Property |
| η | 0.0002579 | Pa×s | 514.73 | Calculated Property |
| η | 0.0002121 | Pa×s | 542.63 | Calculated Property |
| η | 0.0001779 | Pa×s | 570.53 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-chloro, 1-methyl-3-butenyl 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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