Chemical Properties of Thymoquinone (CAS 490-91-5)

Thymoquinone

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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-1,4-benzoquinone
  • 2-Isopropyl-5-methyl-p-benzoquinone
  • 2-Isopropyl-5-methylbenzoquinone
  • 2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione
  • 2-Methyl-5-isopropyl-1,4-benzoquinone
  • 2-Methyl-5-isopropyl-p-benzoquinone
  • 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
Sources

Physical Properties

Property Value Unit Source
Δcsolid -5319.10 kJ/mol NIST
EA 1.76 ± 0.06 eV NIST
Δf -141.48 kJ/mol Joback Calculated Property
Δfgas -363.13 kJ/mol Joback Calculated Property
Δfus 9.58 kJ/mol Joback Calculated Property
Δvap 48.61 kJ/mol Joback Calculated Property
logPoct/wat 1.67 Crippen Calculated Property
Pc 3018.96 kPa Joback Calculated Property
Tboil 505.20 K NIST
Tc 835.62 K Joback Calculated Property
Tfus 362.08 K Joback Calculated Property
Vc 0.51 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 329.59 J/mol×K 595.9 Joback Calculated Property
ΔfusH 18.16 kJ/mol 323.2 NIST

Molecular Descriptors

Joback and Reid Groups
>CH- 1
=C< (ring) 2
-CH3 3
=CH- (ring) 2
>C=O (ring) 2

Similar Compounds

2,5-di-tert-Butyl-1,4-benzoquinone. Tert-butyl-p-benzoquinone. 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-. Senkyunone. 1,4-p-Menthadien-7-al. Plastoquinone 3. 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-. 2,5-Cyclohexadiene-1,4-dione, 2,6-dimethyl-. p-Benzoquinone, 2,3,5,6-tetramethyl-. p-Benzoquinone, 2-methyl-. 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-. trans-«beta»-Damascone. 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 2,6-di-t-Butyl-4-methylene-2,5-cyclohexadiene-1-one. Isomethyl-.alpha.-damascone.

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