- InChI
- InChI=1S/C8H15ClO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
- InChI Key
- CRSVVUBCNZULGK-UHFFFAOYSA-N
- Formula
- C8H15ClO2
- SMILES
- CC(C)(C)OC(=O)CCCCl
- Molecular Weight1
- 178.66
- 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).
- IE : Ionization energy (eV).
- 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 | -583.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.347 | Crippen Calculated Property | |
| McVol | 143.260 | ml/mol | McGowan Calculated Property |
| Inp | [1074.00; 1097.00] |
|
|
| Inp | 1078.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1078.00 | NIST | |
| I | [1450.00; 1474.00] |
|
|
| I | 1458.00 | NIST | |
| I | 1474.00 | NIST | |
| I | 1453.00 | NIST | |
| I | 1450.00 | NIST | |
| Tboil | 454.53 | 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, 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 | [203.47; 449.90] | 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 | 9.44300e+00 | |||
| Coefficient B | 8.41660e-01 | |||
| Coefficient C | -5.09000e-04 | |||
| Coefficient D | 1.07800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 203.47 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 287.92 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 322.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 353.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 379.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 401.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 420.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 436.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 449.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0073222; 0.0002666] | Pa×s | [254.59; 464.73] |
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 | -1.22435e+01 | |||
| Coefficient B | 1.86530e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 254.59 | |||
| Temperature range, max. | 464.73 | |||
| η | 0.0073222 | Pa×s | 254.59 | Calculated Property |
| η | 0.0039567 | Pa×s | 277.94 | Calculated Property |
| η | 0.0023521 | Pa×s | 301.29 | Calculated Property |
| η | 0.0015069 | Pa×s | 324.64 | Calculated Property |
| η | 0.0010248 | Pa×s | 347.99 | Calculated Property |
| η | 0.0007316 | Pa×s | 371.34 | Calculated Property |
| η | 0.0005435 | Pa×s | 394.69 | Calculated Property |
| η | 0.0004174 | Pa×s | 418.03 | Calculated Property |
| η | 0.0003296 | Pa×s | 441.38 | Calculated Property |
| η | 0.0002666 | Pa×s | 464.73 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-chloro, 1,1-dimethylethyl 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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