- InChI
- InChI=1S/C10H16O3/c1-8(11)5-6-10(2,3)7-9(12)13-4/h5-6H,7H2,1-4H3/b6-5+
- InChI Key
- DSMOCXGKAYMOCG-AATRIKPKSA-N
- Formula
- C10H16O3
- SMILES
- COC(=O)CC(C)(C)C=CC(C)=O
- Molecular Weight1
- 184.23
- CAS
- 89722-21-4
- Other Names
-
- Methyl (4E)-3,3-dimethyl-6-oxo-4-heptenoate
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -591.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.60 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.721 | Crippen Calculated Property | |
| McVol | 156.470 | ml/mol | McGowan Calculated Property |
| Inp | [1233.00; 1233.00] |
|
|
| Inp | 1233.00 | NIST | |
| Inp | 1233.00 | NIST | |
| Tboil | 482.96 | 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 | [219.42; 503.25] | 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 | -1.20890e+01 | |||
| Coefficient B | 1.01688e+00 | |||
| Coefficient C | -6.62500e-04 | |||
| Coefficient D | 1.60960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 219.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 271.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 317.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 358.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 392.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 422.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 448.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 469.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 487.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 503.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047610; 0.0002075] | Pa×s | [292.06; 516.68] |
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 | -1.25538e+01 | |||
| Coefficient B | 2.10473e+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. | 292.06 | |||
| Temperature range, max. | 516.68 | |||
| η | 0.0047610 | Pa×s | 292.06 | Calculated Property |
| η | 0.0026996 | Pa×s | 317.02 | Calculated Property |
| η | 0.0016629 | Pa×s | 341.98 | Calculated Property |
| η | 0.0010941 | Pa×s | 366.93 | Calculated Property |
| η | 0.0007593 | Pa×s | 391.89 | Calculated Property |
| η | 0.0005505 | Pa×s | 416.85 | Calculated Property |
| η | 0.0004139 | Pa×s | 441.81 | Calculated Property |
| η | 0.0003208 | Pa×s | 466.77 | Calculated Property |
| η | 0.0002552 | Pa×s | 491.72 | Calculated Property |
| η | 0.0002075 | Pa×s | 516.68 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Heptenoic acid, 3,3-dimethyl-6-oxo-, methyl 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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