- InChI
- InChI=1S/C9H17ClO2/c1-6(2)8(4)12-9(11)5-7(3)10/h6-8H,5H2,1-4H3
- InChI Key
- VVRYCRWOHNYBFY-UHFFFAOYSA-N
- Formula
- C9H17ClO2
- SMILES
- CC(Cl)CC(=O)OC(C)C(C)C
- Molecular Weight1
- 192.68
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -608.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.62 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.592 | Crippen Calculated Property | |
| McVol | 157.350 | ml/mol | McGowan Calculated Property |
| Inp | [1137.00; 1161.00] |
|
|
| Inp | 1141.00 | NIST | |
| Inp | 1137.00 | NIST | |
| Inp | 1161.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1146.00 | NIST | |
| Inp | 1141.00 | NIST | |
| I | [1490.00; 1514.00] |
|
|
| I | 1498.00 | NIST | |
| I | 1514.00 | NIST | |
| I | 1492.00 | NIST | |
| I | 1490.00 | NIST | |
| I | 1498.00 | NIST | |
| Tboil | 453.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [225.20; 501.64] | 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 | 2.79610e+01 | |||
| Coefficient B | 8.28580e-01 | |||
| Coefficient C | -4.01200e-04 | |||
| Coefficient D | 4.63000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 225.20 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 272.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 316.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 354.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 389.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 419.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 445.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 467.93 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 486.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 501.64 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0213553; 0.0002189] | Pa×s | [218.44; 481.18] |
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 | -1.22349e+01 | |||
| Coefficient B | 1.83238e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 218.44 | |||
| Temperature range, max. | 481.18 | |||
| η | 0.0213553 | Pa×s | 218.44 | Calculated Property |
| η | 0.0079439 | Pa×s | 247.63 | Calculated Property |
| η | 0.0036403 | Pa×s | 276.83 | Calculated Property |
| η | 0.0019360 | Pa×s | 306.02 | Calculated Property |
| η | 0.0011493 | Pa×s | 335.21 | Calculated Property |
| η | 0.0007417 | Pa×s | 364.40 | Calculated Property |
| η | 0.0005108 | Pa×s | 393.60 | Calculated Property |
| η | 0.0003704 | Pa×s | 422.79 | Calculated Property |
| η | 0.0002800 | Pa×s | 451.98 | Calculated Property |
| η | 0.0002189 | Pa×s | 481.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-chloro, 1,2-dimethylpropyl 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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