- InChI
- InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
- InChI Key
- DCXXKSXLKWAZNO-UHFFFAOYSA-N
- Formula
- C12H20O2
- SMILES
- C=CC(=C)CCCC(C)(C)OC(C)=O
- Molecular Weight1
- 196.29
- CAS
- 1118-39-4
- 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.
- Ip : 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 | -444.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.16 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.241 | Crippen Calculated Property | |
| McVol | 178.780 | ml/mol | McGowan Calculated Property |
| Inp | [1246.00; 1261.00] |
|
|
| Inp | 1261.00 | NIST | |
| Inp | 1247.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1261.00 | NIST | |
| Ip | [1571.00; 1595.00] |
|
|
| Ip | 1595.00 | NIST | |
| Ip | 1571.00 | NIST | |
| Ip | 1574.00 | NIST | |
| Tboil | 484.02 | 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 | [255.46; 590.70] | 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 | -1.27570e+01 | |||
| Coefficient B | 1.17476e+00 | |||
| Coefficient C | -7.54300e-04 | |||
| Coefficient D | 1.83000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 255.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 316.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 370.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 417.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 458.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 493.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 523.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 549.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 571.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 590.70 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Myrcenyl acetate.
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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