- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [516.64; 594.78] | J/mol×K | [620.01; 812.02] |
|
| Cp,gas | 516.64 | J/mol×K | 620.01 | Joback Calculated Property |
| Cp,gas | 531.75 | J/mol×K | 652.01 | Joback Calculated Property |
| Cp,gas | 545.99 | J/mol×K | 684.01 | Joback Calculated Property |
| Cp,gas | 559.38 | J/mol×K | 716.02 | Joback Calculated Property |
| Cp,gas | 571.96 | J/mol×K | 748.02 | Joback Calculated Property |
| Cp,gas | 583.75 | J/mol×K | 780.02 | Joback Calculated Property |
| Cp,gas | 594.78 | J/mol×K | 812.02 | Joback Calculated Property |
| η | [0.0001338; 0.0043205] | Pa×s | [334.60; 620.01] |
|
| η | 0.0043205 | Pa×s | 334.60 | Joback Calculated Property |
| η | 0.0016883 | Pa×s | 382.17 | Joback Calculated Property |
| η | 0.0008123 | Pa×s | 429.74 | Joback Calculated Property |
| η | 0.0004522 | Pa×s | 477.31 | Joback Calculated Property |
| η | 0.0002799 | Pa×s | 524.87 | Joback Calculated Property |
| η | 0.0001876 | Pa×s | 572.44 | Joback Calculated Property |
| η | 0.0001338 | Pa×s | 620.01 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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