- InChI
- InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
- InChI Key
- BKATZVAUANSCKN-UHFFFAOYSA-N
- Formula
- C12H18O2
- SMILES
- CC(=O)OCC1=CCC2CC1C2(C)C
- Molecular Weight1
- 194.27
- CAS
- 1079-01-2
- Other Names
-
- 2-Pinen-10-ol, acetate
- Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S)-
- (1S)-6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanol acetate
- (+)-Myrtenyl acetate
- myrtenalacetate
- (1S)-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl acetate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 20.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.542 | Crippen Calculated Property | |
| McVol | 161.360 | ml/mol | McGowan Calculated Property |
| Inp | [1284.00; 1336.90] |
|
|
| Inp | 1284.00 | NIST | |
| Inp | 1322.00 | NIST | |
| Inp | 1325.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Inp | 1299.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1328.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1307.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1326.80 | NIST | |
| Inp | 1336.90 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1324.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1324.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1323.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1310.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1299.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1293.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1324.00 | NIST | |
| Inp | 1297.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1290.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Inp | 1316.00 | NIST | |
| Inp | 1316.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Inp | 1307.00 | NIST | |
| Inp | 1320.00 | NIST | |
| Inp | 1297.00 | NIST | |
| Inp | 1316.00 | NIST | |
| Inp | 1322.00 | NIST | |
| Ip | [1677.00; 1720.00] |
|
|
| Ip | Outlier 1720.00 | NIST | |
| Ip | 1683.00 | NIST | |
| Ip | 1684.00 | NIST | |
| Ip | 1677.00 | NIST | |
| Ip | 1680.00 | NIST | |
| Ip | 1680.00 | NIST | |
| Ip | 1700.00 | NIST | |
| Ip | 1701.00 | NIST | |
| Ip | 1707.00 | NIST | |
| Ip | 1685.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1700.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1704.00 | NIST | |
| Ip | 1704.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1704.00 | NIST | |
| Ip | 1704.00 | NIST | |
| Ip | 1701.00 | NIST | |
| Ip | 1683.00 | NIST | |
| Ip | 1700.00 | NIST | |
| Ip | Outlier 1720.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Tboil | 509.39 | K | Relay (1.0) Calculated Property |
| Tfus | 282.76 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 | [219.02; 587.43] | 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 | -1.10189e+02 | |||
| Coefficient B | 1.53116e+00 | |||
| Coefficient C | -1.32584e-03 | |||
| Coefficient D | 4.92300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 219.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 287.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 345.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 394.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 435.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 471.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 502.93 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 531.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 559.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 587.43 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Myrtenyl 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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