- InChI
- InChI=1S/C15H26O3/c1-7-12(6)15(17)18-9-13(10(2)3)8-14(16)11(4)5/h12-14,16H,2,4,7-9H2,1,3,5-6H3
- InChI Key
- YQYGOUBLFZCTSE-UHFFFAOYSA-N
- Formula
- C15H26O3
- SMILES
-
C=C(C)C(O)CC(COC(=O)C(C)CC)C(=
C)C - Molecular Weight1
- 254.37
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -687.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.43 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.095 | Crippen Calculated Property | |
| McVol | 226.920 | ml/mol | McGowan Calculated Property |
| Inp | 1628.00 | NIST | |
| I | 2309.00 | NIST | |
| Tboil | 549.91 | 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 | [332.27; 764.02] | 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 | 9.54300e+00 | |||
| Coefficient B | 1.38558e+00 | |||
| Coefficient C | -7.88000e-04 | |||
| Coefficient D | 1.56900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 332.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 408.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 475.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 535.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 588.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 635.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 675.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 709.80 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 739.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 764.02 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl 2-methylbutyrate.
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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