- InChI
- InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h7H,1,5H2,2-4H3
- InChI Key
- SMCDNXLLJDMHQF-UHFFFAOYSA-N
- Formula
- C8H14O2
- SMILES
- C=C(C)COC(=O)C(C)C
- Molecular Weight1
- 142.20
- Other Names
-
- 2-Methylpropanoic acid, 2-methyl-, 2-propenyl ester
- ω : Acentric Factor.
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4442 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -409.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.762 | Crippen Calculated Property | |
| McVol | 126.720 | ml/mol | McGowan Calculated Property |
| Pc | 2695.80 | kPa | Joback Calculated Property |
| Inp | [927.40; 927.40] |
|
|
| Inp | 927.40 | NIST | |
| Inp | 927.40 | NIST | |
| Tboil | 413.47 | K | Relay (1.0) Calculated Property |
| Tc | 605.45 | K | Relay (1.0) Calculated Property |
| Tfus | 207.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [181.56; 411.92] | 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 | 1.66610e+01 | |||
| Coefficient B | 6.94860e-01 | |||
| Coefficient C | -3.45200e-04 | |||
| Coefficient D | 4.56000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 257.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 289.31 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 317.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 342.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 364.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 383.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 399.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 411.92 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methylallyl isobutyrate.
Sources
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