- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [347.67; 422.99] | J/mol×K | [499.85; 687.39] |
|
| Cp,gas | 347.67 | J/mol×K | 499.85 | Joback Calculated Property |
| Cp,gas | 361.79 | J/mol×K | 531.11 | Joback Calculated Property |
| Cp,gas | 375.28 | J/mol×K | 562.36 | Joback Calculated Property |
| Cp,gas | 388.13 | J/mol×K | 593.62 | Joback Calculated Property |
| Cp,gas | 400.36 | J/mol×K | 624.88 | Joback Calculated Property |
| Cp,gas | 411.98 | J/mol×K | 656.14 | Joback Calculated Property |
| Cp,gas | 422.99 | J/mol×K | 687.39 | Joback Calculated Property |
| η | [0.0001899; 0.0213553] | Pa×s | [218.44; 499.85] |
|
| η | 0.0213553 | Pa×s | 218.44 | Joback Calculated Property |
| η | 0.0048479 | Pa×s | 265.34 | Joback Calculated Property |
| η | 0.0017182 | Pa×s | 312.24 | Joback Calculated Property |
| η | 0.0007984 | Pa×s | 359.14 | Joback Calculated Property |
| η | 0.0004429 | Pa×s | 406.05 | Joback Calculated Property |
| η | 0.0002776 | Pa×s | 452.95 | Joback Calculated Property |
| η | 0.0001899 | Pa×s | 499.85 | Joback 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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