- InChI
- InChI=1S/C12H21ClO3/c1-9(12(2,3)4)16-11(15)8-6-5-7-10(13)14/h9H,5-8H2,1-4H3
- InChI Key
- HYCAONTXXYAGCB-UHFFFAOYSA-N
- Formula
- C12H21ClO3
- SMILES
- CC(OC(=O)CCCCC(=O)Cl)C(C)(C)C
- Molecular Weight1
- 248.75
- 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).
- 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 | -789.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.38 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.290 | Crippen Calculated Property | |
| McVol | 201.190 | ml/mol | McGowan Calculated Property |
| Inp | [1557.00; 1557.00] |
|
|
| Inp | 1557.00 | NIST | |
| Inp | 1557.00 | NIST | |
| Tboil | 524.97 | K | Relay (1.0) Calculated Property |
| Tfus | 290.94 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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 | [288.94; 645.82] | 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 | 1.14840e+01 | |||
| Coefficient B | 1.19958e+00 | |||
| Coefficient C | -7.11100e-04 | |||
| Coefficient D | 1.45860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 288.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 353.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 410.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 460.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 504.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 542.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 575.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 603.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 626.60 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 645.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043205; 0.0001936] | Pa×s | [334.60; 568.42] |
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 | -1.29936e+01 | |||
| Coefficient B | 2.52595e+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. | 334.60 | |||
| Temperature range, max. | 568.42 | |||
| η | 0.0043205 | Pa×s | 334.60 | Calculated Property |
| η | 0.0025079 | Pa×s | 360.58 | Calculated Property |
| η | 0.0015662 | Pa×s | 386.56 | Calculated Property |
| η | 0.0010378 | Pa×s | 412.54 | Calculated Property |
| η | 0.0007221 | Pa×s | 438.52 | Calculated Property |
| η | 0.0005232 | Pa×s | 464.50 | Calculated Property |
| η | 0.0003923 | Pa×s | 490.48 | Calculated Property |
| η | 0.0003027 | Pa×s | 516.46 | Calculated Property |
| η | 0.0002395 | Pa×s | 542.44 | Calculated Property |
| η | 0.0001936 | Pa×s | 568.42 | Calculated Property |
Similar Compounds
Find more compounds similar to Adipic acid, monochloride 3,3-dimethylbut-2-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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