- InChI
- InChI=1S/C14H24O3/c1-9(2)12(7-13(15)10(3)4)8-17-14(16)11(5)6/h11-13,15H,1,3,7-8H2,2,4-6H3
- InChI Key
- JRPNUBRUVFUHGJ-UHFFFAOYSA-N
- Formula
- C14H24O3
- SMILES
-
C=C(C)C(O)CC(COC(=O)C(C)C)C(=C
)C - Molecular Weight1
- 240.34
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 | -656.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.63 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.705 | Crippen Calculated Property | |
| McVol | 212.830 | ml/mol | McGowan Calculated Property |
| Pc | 1815.41 | kPa | Joback Calculated Property |
| Inp | 1539.00 | NIST | |
| I | 2229.00 | NIST | |
| Tboil | 540.76 | K | Relay (1.0) Calculated Property |
| Tc | 728.39 | K | Relay (1.0) Calculated Property |
| Tfus | 281.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [311.06; 712.43] | 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 | 1.04520e+01 | |||
| Coefficient B | 1.29058e+00 | |||
| Coefficient C | -7.33600e-04 | |||
| Coefficient D | 1.45000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 311.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 381.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 444.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 500.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 549.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 592.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 630.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 662.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 689.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 712.43 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate.
Sources
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