- InChI
- InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-7H,1H2,2-4H3/b9-7-
- InChI Key
- XUINKEIPBTYUJP-CLFYSBASSA-N
- Formula
- C10H14O
- SMILES
- C=CC(C)=CC(=O)C=C(C)C
- Molecular Weight1
- 150.22
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 | -113.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.654 | Crippen Calculated Property | |
| McVol | 140.430 | ml/mol | McGowan Calculated Property |
| Pc | 2605.74 | kPa | Joback Calculated Property |
| Inp | 1230.00 | NIST | |
| Tboil | 473.49 | K | Relay (1.0) Calculated Property |
| Tc | 676.15 | K | Relay (1.0) Calculated Property |
| Tfus | 278.04 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 | [181.03; 434.04] | 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 | -2.95800e+01 | |||
| Coefficient B | 9.45660e-01 | |||
| Coefficient C | -6.96600e-04 | |||
| Coefficient D | 2.14560e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 227.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 267.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 302.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 332.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 357.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 380.35 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 400.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 417.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 434.04 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Ocimenone.
Sources
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