- InChI
- InChI=1S/C15H22O/c1-10-5-6-11(2)14-9-12(15(3,4)16)7-8-13(10)14/h5-6,12,16H,7-9H2,1-4H3
- InChI Key
- AFBBWQXTLZVDEE-UHFFFAOYSA-N
- Formula
- C15H22O
- SMILES
- Cc1ccc(C)c2c1CCC(C(C)(C)O)C2
- Molecular Weight1
- 218.33
- CAS
- 5986-36-7
- 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 | -222.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.59 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.179 | Crippen Calculated Property | |
| McVol | 193.460 | ml/mol | McGowan Calculated Property |
| Inp | [1794.00; 1860.00] |
|
|
| Inp | 1824.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1860.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1844.00 | NIST | |
| Inp | Outlier 1794.00 | NIST | |
| Inp | 1822.00 | NIST | |
| Inp | 1822.00 | NIST | |
| Inp | 1822.00 | NIST | |
| I | [2653.00; 2658.00] |
|
|
| I | 2653.00 | NIST | |
| I | 2658.00 | NIST | |
| Tboil | 589.92 | K | Relay (1.0) Calculated Property |
| Tfus | 371.56 | 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 | [256.79; 667.20] | 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 | -7.63000e+01 | |||
| Coefficient B | 1.47258e+00 | |||
| Coefficient C | -9.98280e-04 | |||
| Coefficient D | 2.69200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 256.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 331.64 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 397.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 454.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 503.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 546.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 583.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 615.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 642.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 667.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020299; 0.0001072] | Pa×s | [400.45; 626.94] |
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 | -1.43409e+01 | |||
| Coefficient B | 3.26014e+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. | 400.45 | |||
| Temperature range, max. | 626.94 | |||
| η | 0.0020299 | Pa×s | 400.45 | Calculated Property |
| η | 0.0012544 | Pa×s | 425.62 | Calculated Property |
| η | 0.0008179 | Pa×s | 450.78 | Calculated Property |
| η | 0.0005580 | Pa×s | 475.95 | Calculated Property |
| η | 0.0003956 | Pa×s | 501.11 | Calculated Property |
| η | 0.0002898 | Pa×s | 526.28 | Calculated Property |
| η | 0.0002185 | Pa×s | 551.44 | Calculated Property |
| η | 0.0001688 | Pa×s | 576.61 | Calculated Property |
| η | 0.0001332 | Pa×s | 601.77 | Calculated Property |
| η | 0.0001072 | Pa×s | 626.94 | Calculated Property |
Similar Compounds
Find more compounds similar to occidol.
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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