- 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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 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 |
| ΔfG° | -141.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -363.13 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 9.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.61 | kJ/mol | Joback Calculated Property |
| log10WS | -1.93 | Crippen Calculated Property | |
| logPoct/wat | 1.667 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 3018.96 | kPa | Joback 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 | 1260.00 | NIST | |
| Inp | 1252.00 | NIST | |
| Inp | 1250.00 | NIST | |
| Inp | 1220.00 | NIST | |
| Tboil | 505.20 | K | NIST |
| Tc | 835.62 | K | Joback Calculated Property |
| Tfus | [316.70; 316.70] | K |
|
| Tfus | 316.70 | K | Solubil... |
| Tfus | 316.70 | K | Solubil... |
| Vc | 0.509 | m3/kmol | Joback Calculated Property |
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
- 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
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that the value is more than 2 standard deviations away from the
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