- 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [369.81; 442.27] | J/mol×K | [541.42; 738.12] |
|
| Cp,gas | 369.81 | J/mol×K | 541.42 | Joback Calculated Property |
| Cp,gas | 383.85 | J/mol×K | 574.20 | Joback Calculated Property |
| Cp,gas | 397.05 | J/mol×K | 606.99 | Joback Calculated Property |
| Cp,gas | 409.46 | J/mol×K | 639.77 | Joback Calculated Property |
| Cp,gas | 421.12 | J/mol×K | 672.55 | Joback Calculated Property |
| Cp,gas | 432.04 | J/mol×K | 705.33 | Joback Calculated Property |
| Cp,gas | 442.27 | J/mol×K | 738.12 | Joback Calculated Property |
| η | [0.0001723; 0.0047610] | Pa×s | [292.06; 541.42] |
|
| η | 0.0047610 | Pa×s | 292.06 | Joback Calculated Property |
| η | 0.0019401 | Pa×s | 333.62 | Joback Calculated Property |
| η | 0.0009645 | Pa×s | 375.18 | Joback Calculated Property |
| η | 0.0005512 | Pa×s | 416.74 | Joback Calculated Property |
| η | 0.0003487 | Pa×s | 458.30 | Joback Calculated Property |
| η | 0.0002380 | Pa×s | 499.86 | Joback Calculated Property |
| η | 0.0001723 | Pa×s | 541.42 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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