- InChI
- InChI=1S/C16H21ClO4/c1-11(2)9-20-15(18)6-7-16(19)21-10-13-4-5-14(17)8-12(13)3/h4-5,8,11H,6-7,9-10H2,1-3H3
- InChI Key
- HBOAPSJXKWSMJI-UHFFFAOYSA-N
- Formula
- C16H21ClO4
- SMILES
-
Cc1cc(Cl)ccc1COC(=O)CCC(=O)OCC
(C)C - Molecular Weight1
- 312.79
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -791.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.62 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.671 | Crippen Calculated Property | |
| McVol | 239.660 | ml/mol | McGowan Calculated Property |
| Pc | 1636.45 | kPa | Joback Calculated Property |
| Inp | [2184.00; 2184.00] |
|
|
| Inp | 2184.00 | NIST | |
| Inp | 2184.00 | NIST | |
| Tboil | 618.21 | K | Relay (1.0) Calculated Property |
| Tc | 814.53 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [338.51; 745.20] | 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 | 4.50640e+01 | |||
| Coefficient B | 1.22906e+00 | |||
| Coefficient C | -5.78120e-04 | |||
| Coefficient D | 4.92000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 338.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 409.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 474.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 531.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 582.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 627.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 665.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 698.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 724.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 745.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010697; 0.0000942] | Pa×s | [421.12; 672.61] |
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 | -1.33385e+01 | |||
| Coefficient B | 2.73648e+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. | 421.12 | |||
| Temperature range, max. | 672.61 | |||
| η | 0.0010697 | Pa×s | 421.12 | Calculated Property |
| η | 0.0007139 | Pa×s | 449.06 | Calculated Property |
| η | 0.0004996 | Pa×s | 477.01 | Calculated Property |
| η | 0.0003637 | Pa×s | 504.95 | Calculated Property |
| η | 0.0002737 | Pa×s | 532.89 | Calculated Property |
| η | 0.0002120 | Pa×s | 560.83 | Calculated Property |
| η | 0.0001681 | Pa×s | 588.78 | Calculated Property |
| η | 0.0001362 | Pa×s | 616.72 | Calculated Property |
| η | 0.0001124 | Pa×s | 644.66 | Calculated Property |
| η | 0.0000942 | Pa×s | 672.61 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, 4-chloro-2-methylbenzyl isobutyl ester.
Sources
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