- InChI
- InChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3
- InChI Key
- NMIYZQVNXZOOPF-UHFFFAOYSA-N
- Formula
- C8H13ClO2
- SMILES
- C=C(Cl)CC(C)(C)C(=O)OC
- Molecular Weight1
- 176.64
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -426.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.328 | Crippen Calculated Property | |
| McVol | 138.960 | ml/mol | McGowan Calculated Property |
| Tboil | 448.26 | K | Relay (1.0) Calculated Property |
| Tfus | 227.97 | 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 | [193.82; 421.12] | 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 | 6.76100e+00 | |||
| Coefficient B | 8.21560e-01 | |||
| Coefficient C | -5.34200e-04 | |||
| Coefficient D | 1.27000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 236.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 273.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 305.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 333.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 357.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 377.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 394.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 409.22 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 421.12 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 4-chloro-2,2-dimethyl-4-pentenoate.
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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