- InChI
- InChI=1S/C12H21ClO3/c1-4-10(9(2)3)16-12(15)8-6-5-7-11(13)14/h9-10H,4-8H2,1-3H3
- InChI Key
- JFCJPOAVRSQYAA-UHFFFAOYSA-N
- Formula
- C12H21ClO3
- SMILES
- CCC(OC(=O)CCCCC(=O)Cl)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 | -776.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.41 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.290 | Crippen Calculated Property | |
| McVol | 201.190 | ml/mol | McGowan Calculated Property |
| Inp | [1578.00; 1578.00] |
|
|
| Inp | 1578.00 | NIST | |
| Inp | 1578.00 | NIST | |
| Tboil | 535.13 | K | Relay (1.0) Calculated Property |
| Tfus | 248.19 | 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 | [514.01; 591.49] | J/mol×K | [622.80; 808.81] |
|
| Cp,gas | 514.01 | J/mol×K | 622.80 | Joback Calculated Property |
| Cp,gas | 528.79 | J/mol×K | 653.80 | Joback Calculated Property |
| Cp,gas | 542.81 | J/mol×K | 684.80 | Joback Calculated Property |
| Cp,gas | 556.08 | J/mol×K | 715.80 | Joback Calculated Property |
| Cp,gas | 568.61 | J/mol×K | 746.81 | Joback Calculated Property |
| Cp,gas | 580.41 | J/mol×K | 777.81 | Joback Calculated Property |
| Cp,gas | 591.49 | J/mol×K | 808.81 | Joback Calculated Property |
| η | [0.0001415; 0.0051492] | Pa×s | [317.18; 622.80] |
|
| η | 0.0051492 | Pa×s | 317.18 | Joback Calculated Property |
| η | 0.0018689 | Pa×s | 368.12 | Joback Calculated Property |
| η | 0.0008678 | Pa×s | 419.05 | Joback Calculated Property |
| η | 0.0004759 | Pa×s | 469.99 | Joback Calculated Property |
| η | 0.0002935 | Pa×s | 520.93 | Joback Calculated Property |
| η | 0.0001973 | Pa×s | 571.86 | Joback Calculated Property |
| η | 0.0001415 | Pa×s | 622.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Adipic acid, monochloride 2-methylpent-3-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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