- InChI
- InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
- InChI Key
- SMQUXKIIXFOJKI-UHFFFAOYSA-N
- Formula
- C14H24O2
- SMILES
- CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1
- Molecular Weight1
- 224.34
- CAS
- 7774-65-4
- Other Names
-
- «alpha»-Terpinyl ester of isobutanoic acid
- Terpinyl isobutyrate
- 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 2-methylpropanoate
- «alpha»-Terpinyl isobutyrate
- p-Menth-1-en-8-yl isobutyrate
- 1-methyl-1-(4-methylcyclohex-3-enyl)ethyl isobutyrate
- 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.
- I : 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 |
|---|---|---|---|
| ΔfH°gas | -499.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.93 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.711 | Crippen Calculated Property | |
| McVol | 200.400 | ml/mol | McGowan Calculated Property |
| Inp | [1462.40; 1467.00] |
|
|
| Inp | 1462.40 | NIST | |
| Inp | 1467.00 | NIST | |
| Inp | 1467.00 | NIST | |
| Inp | 1462.40 | NIST | |
| I | [1748.00; 1751.00] |
|
|
| I | 1751.00 | NIST | |
| I | 1748.00 | NIST | |
| I | 1751.00 | NIST | |
| I | 1748.00 | NIST | |
| Tboil | 516.11 | K | Relay (1.0) Calculated Property |
| Tfus | 241.10 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [275.00; 702.45] | 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 | -5.41100e+01 | |||
| Coefficient B | 1.41740e+00 | |||
| Coefficient C | -8.19440e-04 | |||
| Coefficient D | 1.58600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 275.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 351.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 420.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 480.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 533.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 579.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 618.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 651.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 679.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 702.45 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0057611; 0.0001558] | Pa×s | [297.95; 565.39] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.27888e+01 | |||
| Coefficient B | 2.27401e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 297.95 | |||
| Temperature range, max. | 565.39 | |||
| η | 0.0057611 | Pa×s | 297.95 | Calculated Property |
| η | 0.0028834 | Pa×s | 327.67 | Calculated Property |
| η | 0.0016192 | Pa×s | 357.38 | Calculated Property |
| η | 0.0009935 | Pa×s | 387.10 | Calculated Property |
| η | 0.0006536 | Pa×s | 416.81 | Calculated Property |
| η | 0.0004546 | Pa×s | 446.53 | Calculated Property |
| η | 0.0003308 | Pa×s | 476.24 | Calculated Property |
| η | 0.0002499 | Pa×s | 505.96 | Calculated Property |
| η | 0.0001948 | Pa×s | 535.67 | Calculated Property |
| η | 0.0001558 | Pa×s | 565.39 | Calculated Property |
Similar Compounds
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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