- InChI
- InChI=1S/C7H13ClO2/c1-4-7(2,3)10-6(9)5-8/h4-5H2,1-3H3
- InChI Key
- KPFTZXFNGNJOQM-UHFFFAOYSA-N
- Formula
- C7H13ClO2
- SMILES
- CCC(C)(C)OC(=O)CCl
- Molecular Weight1
- 164.63
- 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).
- 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 | -568.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.07 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.957 | Crippen Calculated Property | |
| McVol | 129.170 | ml/mol | McGowan Calculated Property |
| Inp | [995.00; 995.00] |
|
|
| Inp | 995.00 | NIST | |
| Inp | 995.00 | NIST | |
| I | 1382.00 | NIST | |
| Tboil | 445.88 | K | Relay (1.0) Calculated Property |
| Tfus | 231.64 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [182.26; 398.31] | 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 | 1.03520e+01 | |||
| Coefficient B | 7.46660e-01 | |||
| Coefficient C | -4.54600e-04 | |||
| Coefficient D | 9.59000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 182.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 256.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 287.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 314.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 337.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 356.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 373.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 387.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 398.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0078501; 0.0002770] | Pa×s | [243.32; 450.14] |
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 | -1.21263e+01 | |||
| Coefficient B | 1.77114e+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. | 243.32 | |||
| Temperature range, max. | 450.14 | |||
| η | 0.0078501 | Pa×s | 243.32 | Calculated Property |
| η | 0.0041887 | Pa×s | 266.30 | Calculated Property |
| η | 0.0024696 | Pa×s | 289.28 | Calculated Property |
| η | 0.0015738 | Pa×s | 312.26 | Calculated Property |
| η | 0.0010668 | Pa×s | 335.24 | Calculated Property |
| η | 0.0007601 | Pa×s | 358.22 | Calculated Property |
| η | 0.0005642 | Pa×s | 381.20 | Calculated Property |
| η | 0.0004332 | Pa×s | 404.18 | Calculated Property |
| η | 0.0003422 | Pa×s | 427.16 | Calculated Property |
| η | 0.0002770 | Pa×s | 450.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, chloro, 1,1-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
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