- InChI
- InChI=1S/C8H15ClO2/c1-5-6(9)7(10)11-8(2,3)4/h6H,5H2,1-4H3
- InChI Key
- VAUWEPUIEVLFSB-UHFFFAOYSA-N
- Formula
- C8H15ClO2
- SMILES
- CCC(Cl)C(=O)OC(C)(C)C
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Ip : 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 | -613.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.21 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.345 | Crippen Calculated Property | |
| McVol | 143.260 | ml/mol | McGowan Calculated Property |
| Inp | [992.00; 1012.00] |
|
|
| Inp | 997.00 | NIST | |
| Inp | 992.00 | NIST | |
| Inp | 1012.00 | NIST | |
| Inp | 1008.00 | NIST | |
| Inp | 1003.00 | NIST | |
| Ip | [1287.00; 1327.00] |
|
|
| Ip | 1299.00 | NIST | |
| Ip | 1327.00 | NIST | |
| Ip | 1292.00 | NIST | |
| Ip | 1287.00 | NIST | |
| Tboil | 433.65 | 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 | [203.16; 450.44] | 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 | 7.76100e+00 | |||
| Coefficient B | 8.47580e-01 | |||
| Coefficient C | -5.12200e-04 | |||
| Coefficient D | 1.07300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 203.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 288.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 323.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 353.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 380.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 402.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 421.58 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 437.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 450.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0118635; 0.0002471] | Pa×s | [239.59; 467.37] |
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 | -1.23775e+01 | |||
| Coefficient B | 1.90312e+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. | 239.59 | |||
| Temperature range, max. | 467.37 | |||
| η | 0.0118635 | Pa×s | 239.59 | Calculated Property |
| η | 0.0055542 | Pa×s | 264.90 | Calculated Property |
| η | 0.0029684 | Pa×s | 290.21 | Calculated Property |
| η | 0.0017541 | Pa×s | 315.52 | Calculated Property |
| η | 0.0011208 | Pa×s | 340.83 | Calculated Property |
| η | 0.0007619 | Pa×s | 366.14 | Calculated Property |
| η | 0.0005445 | Pa×s | 391.44 | Calculated Property |
| η | 0.0004053 | Pa×s | 416.75 | Calculated Property |
| η | 0.0003120 | Pa×s | 442.06 | Calculated Property |
| η | 0.0002471 | Pa×s | 467.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-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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