- InChI
- InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
- InChI Key
- KEQHJBNSCLWCAE-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- CC1=CC(=O)C(C(C)C)=CC1=O
- Molecular Weight1
- 164.20
- CAS
- 490-91-5
- Other Names
-
- 2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
- 2,5-Cyclohexadiene-1,4-dione, 5-isopropyl-2-methyl-
- 2-Isopropyl-5-methyl-p-benzoquinone
- 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione
- 2-Methyl-5-isopropyl-1,4-benzoquinone
- 2-Methyl-5-isopropyl-p-benzoquinone
- 2-isopropyl-5-methyl-1,4-benzoquinone
- 2-isopropyl-5-methylbenzoquinone
- 2-isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione
- 5-Isopropyl-2-methyl-1,4-benzoquinone
- 5-Isopropyl-2-methyl-p-benzoquinone
- NSC 2228
- Thymoquinon
- p-Cymene-2,5-dione
- p-Mentha-3,6-diene-2,5-dione
- thymolquinone
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-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 |
|---|---|---|---|
| ΔcH°solid | -5319.10 | kJ/mol | NIST |
| EA | 1.76 ± 0.06 | eV | NIST |
| ΔfusH° | 9.58 | kJ/mol | Joback Calculated Property |
| IE | 9.50 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.667 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Inp | [1210.00; 1276.00] |
|
|
| Inp | 1260.00 | NIST | |
| Inp | 1216.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1251.00 | NIST | |
| Inp | 1249.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1222.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1253.00 | NIST | |
| Inp | 1239.00 | NIST | |
| Inp | 1250.00 | NIST | |
| Inp | 1250.00 | NIST | |
| Inp | 1250.00 | NIST | |
| Inp | 1236.00 | NIST | |
| Inp | 1258.00 | NIST | |
| Inp | 1248.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Inp | 1242.00 | NIST | |
| Inp | 1226.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1220.00 | NIST | |
| Inp | 1249.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | Outlier 1210.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1216.00 | NIST | |
| Inp | 1222.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1250.00 | NIST | |
| Inp | 1220.00 | NIST | |
| Inp | 1260.00 | NIST | |
| Tboil | 505.20 | K | NIST |
| Tfus | [316.70; 316.70] | K |
|
| Tfus | 316.70 | K | Solubility studies on the system of trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]amide) ionic liquid and pharmaceutical and bioactive compounds |
| Tfus | 316.70 | K | Solubilities of pharmaceutical and bioactive compounds in trihexyl(tetradecyl)phosphonium chloride ionic liquid |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [329.59; 409.53] | J/mol×K | [595.90; 835.62] |
|
| Cp,gas | 329.59 | J/mol×K | 595.90 | Joback Calculated Property |
| Cp,gas | 345.03 | J/mol×K | 635.85 | Joback Calculated Property |
| Cp,gas | 359.68 | J/mol×K | 675.81 | Joback Calculated Property |
| Cp,gas | 373.51 | J/mol×K | 715.76 | Joback Calculated Property |
| Cp,gas | 386.45 | J/mol×K | 755.71 | Joback Calculated Property |
| Cp,gas | 398.48 | J/mol×K | 795.67 | Joback Calculated Property |
| Cp,gas | 409.53 | J/mol×K | 835.62 | Joback Calculated Property |
| ΔfusH | 18.16 | kJ/mol | 323.20 | NIST |
Similar Compounds
Find more compounds similar to Thymoquinone.
Mixtures
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
- Solubility studies on the system of trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]amide) ionic liquid and pharmaceutical and bioactive compounds
- Solubilities of pharmaceutical and bioactive compounds in trihexyl(tetradecyl)phosphonium chloride ionic liquid
- Solubility of three natural compounds with insecticidal activity in supercritical carbon dioxide: Experimental measurements and predictive modeling with the GC-EoS
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.