Chemical Properties of p-Benzoquinone, 2-methyl- (CAS 553-97-9)

InChI

InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3

InChI Key

VTWDKFNVVLAELH-UHFFFAOYSA-N

Formula

C7H6O2

SMILES

CC1=CC(=O)C=CC1=O

Molecular Weight¹

122.12

CAS

553-97-9

Other Names

• 1,4-Toluchinon
• 1,4-Toluquinone
• 2,5-Cyclohexadiene-1,4-dione, 2-methyl-
• 2,5-cyclohexadiene-1,4-dione, 2-methyl
• 2-Methyl-1,4-benzochinon
• 2-Methyl-1,4-quinone
• 2-Methyl-2,5-cyclohexadiene-1,4-dione
• 2-Methyl-p-benzoquinone
• 2-Methylbenzoquinone
• 2-Methylbenzoquinone-1,4
• 2-methyl-1,4-benzoquinone
• 2-methylquinone
• Methyl-1,4-benzoquinone
• NSC 405002
• Toluquinone
• Tolylquinone
• methyl-p-benzoquinone
• methylquinone
• p-toluquinone

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-3361.00	kJ/mol	NIST
EA	[1.85; 1.85]	eV
EA	1.85 ± 0.06	eV	NIST
EA	1.85 ± 0.05	eV	NIST
ΔfusH°	5.73	kJ/mol	Joback Calculated Property
IE	[9.78; 9.78]	eV
IE	9.78	eV	NIST
IE	9.78 ± 0.02	eV	NIST
log10WS	-0.74		Relay (1.0) Calculated Property
logPoct/wat	0.641		Crippen Calculated Property
McVol	93.170	ml/mol	McGowan Calculated Property
Inp	[1008.00; 1031.00]
Inp	1008.00		NIST
Inp	1015.00		NIST
Inp	1018.00		NIST
Inp	1025.00		NIST
Inp	1031.00		NIST
Ip	[1616.00; 1640.00]
Ip	1616.00		NIST
Ip	1624.00		NIST
Ip	1633.00		NIST
Ip	1640.00		NIST
Tfus	[341.15; 342.15]	K
Tfus	342.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	341.15 ± 2.00	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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 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
Psub	[3.18e-03; 0.73]	kPa	[282.20; 336.70]
Psub	3.18e-03	kPa	282.20	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	5.23e-03	kPa	285.60	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	5.10e-03	kPa	285.60	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	5.66e-03	kPa	286.80	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	6.64e-03	kPa	288.50	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	6.78e-03	kPa	288.50	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	9.10e-03	kPa	290.80	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.01	kPa	295.20	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.02	kPa	300.40	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.04	kPa	305.30	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.06	kPa	310.20	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.09	kPa	312.90	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.11	kPa	315.20	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.13	kPa	317.90	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.18	kPa	320.10	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.20	kPa	322.00	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.28	kPa	325.10	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.34	kPa	327.80	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.43	kPa	330.10	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.45	kPa	331.60	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.50	kPa	332.10	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.63	kPa	335.20	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
Psub	0.73	kPa	336.70	Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[115.94; 291.50]	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			2.77000e+01
Coefficient B			3.09320e-01
Coefficient C			8.70800e-05
Coefficient D			-1.32600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	115.94	J/mol×K	273.00	Calculated Property
Cp,gas	142.16	J/mol×K	353.78	Calculated Property
Cp,gas	167.68	J/mol×K	434.56	Calculated Property
Cp,gas	192.08	J/mol×K	515.33	Calculated Property
Cp,gas	214.94	J/mol×K	596.11	Calculated Property
Cp,gas	235.85	J/mol×K	676.89	Calculated Property
Cp,gas	254.38	J/mol×K	757.67	Calculated Property
Cp,gas	270.11	J/mol×K	838.44	Calculated Property
Cp,gas	282.62	J/mol×K	919.22	Calculated Property
Cp,gas	291.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to p-Benzoquinone, 2-methyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Thermodynamic Properties of 1,4-Benzoquinones in Gaseous and Condensed Phases: Experimental and Theoretical Studies
• Joback Method
• McGowan Method
• NIST Webbook

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