- InChI
- InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6-,13-10+/t14-,15-/m1/s1
- InChI Key
- PXMCURAOQSNMOZ-ZDYWMRFRSA-N
- Formula
- C15H26O
- SMILES
-
C/C1=C/[C@@H](O)[C@@H](C(C)C)C
C/C(C)=C/CC1 - Molecular Weight1
- 222.37
- 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.
- 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 | -225.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.88 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.086 | Crippen Calculated Property | |
| McVol | 208.620 | ml/mol | McGowan Calculated Property |
| Inp | [1705.00; 1711.00] |
|
|
| Inp | 1711.00 | NIST | |
| Inp | 1705.00 | NIST | |
| Ip | [2326.00; 2326.00] |
|
|
| Ip | 2326.00 | NIST | |
| Ip | 2326.00 | NIST | |
| Tboil | 576.65 | 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 | [272.61; 742.57] | 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 | -4.31300e+01 | |||
| Coefficient B | 1.29498e+00 | |||
| Coefficient C | -5.06280e-04 | |||
| Coefficient D | -3.00000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 272.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 351.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 423.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 489.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 548.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 600.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 646.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 684.96 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 717.12 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 742.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0102052; 0.0000285] | Pa×s | [320.25; 616.93] |
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 | -1.68136e+01 | |||
| Coefficient B | 3.91627e+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. | 320.25 | |||
| Temperature range, max. | 616.93 | |||
| η | 0.0102052 | Pa×s | 320.25 | Calculated Property |
| η | 0.0032597 | Pa×s | 353.21 | Calculated Property |
| η | 0.0012651 | Pa×s | 386.18 | Calculated Property |
| η | 0.0005699 | Pa×s | 419.14 | Calculated Property |
| η | 0.0002883 | Pa×s | 452.11 | Calculated Property |
| η | 0.0001600 | Pa×s | 485.07 | Calculated Property |
| η | 0.0000957 | Pa×s | 518.04 | Calculated Property |
| η | 0.0000609 | Pa×s | 551.00 | Calculated Property |
| η | 0.0000408 | Pa×s | 583.97 | Calculated Property |
| η | 0.0000285 | Pa×s | 616.93 | Calculated Property |
Similar Compounds
Find more compounds similar to Kunzeaol.
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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