- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [290.08; 644.89] | 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 | 3.42750e+01 | |||
| Coefficient B | 1.07966e+00 | |||
| Coefficient C | -5.42500e-04 | |||
| Coefficient D | 7.34600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 290.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 351.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 407.03 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 456.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 500.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 539.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 572.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 601.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 625.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 644.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0051492; 0.0002055] | Pa×s | [317.18; 566.17] |
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 | -1.25936e+01 | |||
| Coefficient B | 2.32323e+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. | 317.18 | |||
| Temperature range, max. | 566.17 | |||
| η | 0.0051492 | Pa×s | 317.18 | Calculated Property |
| η | 0.0028612 | Pa×s | 344.85 | Calculated Property |
| η | 0.0017348 | Pa×s | 372.51 | Calculated Property |
| η | 0.0011272 | Pa×s | 400.18 | Calculated Property |
| η | 0.0007744 | Pa×s | 427.84 | Calculated Property |
| η | 0.0005568 | Pa×s | 455.51 | Calculated Property |
| η | 0.0004158 | Pa×s | 483.17 | Calculated Property |
| η | 0.0003205 | Pa×s | 510.84 | Calculated Property |
| η | 0.0002537 | Pa×s | 538.50 | Calculated Property |
| η | 0.0002055 | Pa×s | 566.17 | 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
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