Chemical Properties of p-Benzoquinone (CAS 106-51-4)

InChI

InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

InChI Key

AZQWKYJCGOJGHM-UHFFFAOYSA-N

Formula

C6H4O2

SMILES

O=C1C=CC(=O)C=C1

Molecular Weight¹

108.09

CAS

106-51-4

Other Names

• 1,4-Benzoquine
• 1,4-Benzoquinone
• 1,4-Cyclohexadiene dioxide
• 1,4-Cyclohexadienedione
• 1,4-Diossibenzene
• 1,4-Dioxy-benzol
• 2,5-Cyclohexadiene-1,4-dione
• Benzo-chinon
• Benzoquinone
• Chinon
• Chinone
• Cyclohexadienedione
• NCI-C55845
• NSC 36324
• Quinone
• Rcra waste number U197
• Steara PBQ
• UN 2587
• USAF P-220
• p-Chinon
• p-Quinone

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	799.10	kJ/mol	NIST
BasG	769.30	kJ/mol	NIST
ΔcH°gas	-2810.00 ± 4.00	kJ/mol	NIST
ΔcH°solid	[-2753.00; -2725.80]	kJ/mol
ΔcH°solid	-2725.80	kJ/mol	NIST
ΔcH°solid	-2745.90 ± 0.42	kJ/mol	NIST
ΔcH°solid	-2748.20	kJ/mol	NIST
ΔcH°solid	-2748.30	kJ/mol	NIST
ΔcH°solid	-2753.00	kJ/mol	NIST
EA	[1.37; 1.99]	eV
EA	1.85 ± 0.01	eV	NIST
EA	1.86 ± 0.01	eV	NIST
EA	1.91 ± 0.10	eV	NIST
EA	1.93 ± 0.05	eV	NIST
EA	1.99 ± 0.05	eV	NIST
EA	1.89 ± 0.30	eV	NIST
EA	Outlier 1.37 ± 0.08	eV	NIST
ΔfG°	-153.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-252.35	kJ/mol	Joback Calculated Property
ΔfH°solid	[-186.80; -184.50]	kJ/mol
ΔfH°solid	-186.80 ± 0.71	kJ/mol	NIST
ΔfH°solid	-184.50 ± 0.63	kJ/mol	NIST
ΔfH°solid	-184.50	kJ/mol	NIST
ΔfusH°	18.40	kJ/mol	Thermoc...
ΔsubH°	[62.76; 66.70]	kJ/mol
ΔsubH°	66.70 ± 1.60	kJ/mol	NIST
ΔsubH°	62.80	kJ/mol	NIST
ΔsubH°	62.76	kJ/mol	NIST
ΔvapH°	38.77	kJ/mol	Joback Calculated Property
IE	[9.67; 10.11]	eV
IE	10.00 ± 0.10	eV	NIST
IE	10.11	eV	NIST
IE	10.01	eV	NIST
IE	9.96 ± 0.01	eV	NIST
IE	9.96 ± 0.01	eV	NIST
IE	9.95	eV	NIST
IE	9.70	eV	NIST
IE	Outlier 9.67 ± 0.02	eV	NIST
IE	10.10	eV	NIST
IE	9.99 ± 0.05	eV	NIST
IE	10.03	eV	NIST
log10WS	-0.72		Aq. Sol...
logPoct/wat	0.251		Crippen Calculated Property
McVol	79.080	ml/mol	McGowan Calculated Property
Pc	5001.51	kPa	Joback Calculated Property
Inp	[143.19; 923.00]
Inp	905.00		NIST
Inp	912.00		NIST
Inp	919.00		NIST
Inp	923.00		NIST
Inp	888.00		NIST
Inp	143.19		NIST
Inp	147.33		NIST
I	[1562.00; 1587.00]
I	1562.00		NIST
I	1570.00		NIST
I	1579.00		NIST
I	1587.00		NIST
Tboil	494.86	K	Joback Calculated Property
Tc	747.03	K	Joback Calculated Property
Tfus	[386.00; 387.57]	K
Tfus	387.57	K	Aq. Sol...
Tfus	386.00 ± 0.30	K	NIST
Vc	0.291	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.54; 210.53]	J/mol×K	[494.86; 747.03]
Cp,gas	153.54	J/mol×K	494.86	Joback Calculated Property
Cp,gas	164.26	J/mol×K	536.89	Joback Calculated Property
Cp,gas	174.56	J/mol×K	578.92	Joback Calculated Property
Cp,gas	184.39	J/mol×K	620.95	Joback Calculated Property
Cp,gas	193.70	J/mol×K	662.97	Joback Calculated Property
Cp,gas	202.43	J/mol×K	705.00	Joback Calculated Property
Cp,gas	210.53	J/mol×K	747.03	Joback Calculated Property
Cp,solid	[126.40; 132.20]	J/mol×K	[291.20; 298.15]
Cp,solid	129.70	J/mol×K	291.20	NIST
Cp,solid	132.20	J/mol×K	298.00	NIST
Cp,solid	126.40	J/mol×K	298.15	NIST
ΔfusH	[18.40; 18.45]	kJ/mol	[385.10; 388.00]
ΔfusH	18.40 ± 0.10	kJ/mol	385.10	NIST
ΔfusH	18.40 ± 0.30	kJ/mol	385.70	NIST
ΔfusH	18.45	kJ/mol	386.00	NIST
ΔfusH	18.45	kJ/mol	388.00	NIST
ΔfusH	18.45	kJ/mol	388.00	NIST
ΔsubH	[62.80; 68.00]	kJ/mol	[262.00; 269.00]
ΔsubH	68.00 ± 0.50	kJ/mol	262.00	NIST
ΔsubH	62.80	kJ/mol	269.00	NIST
ΔvapH	47.80	kJ/mol	395.00	NIST
ΔfusS	47.80	J/mol×K	386.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.68]	kPa	[350.46; 455.30]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.71753e+01
Coefficient B			-4.18082e+03
Coefficient C			-1.02894e+02
Temperature range, min.			350.46
Temperature range, max.			455.30
Pvap	1.33	kPa	350.46	Calculated Property
Pvap	2.85	kPa	362.11	Calculated Property
Pvap	5.70	kPa	373.76	Calculated Property
Pvap	10.77	kPa	385.41	Calculated Property
Pvap	19.35	kPa	397.06	Calculated Property
Pvap	33.25	kPa	408.70	Calculated Property
Pvap	54.91	kPa	420.35	Calculated Property
Pvap	87.52	kPa	432.00	Calculated Property
Pvap	135.11	kPa	443.65	Calculated Property
Pvap	202.68	kPa	455.30	Calculated Property

Similar Compounds

Find more compounds similar to p-Benzoquinone.

Sources

• Crippen Method
• Thermochemistry of benzoquinones
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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