Chemical Properties of Cyclohexane-1,4-dione

InChI

InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

InChI Key

DCZFGQYXRKMVFG-UHFFFAOYSA-N

Formula

C6H8O2

SMILES

O=C1CCC(=O)CC1

Molecular Weight¹

112.13

Other Names

• 1,4-Dioxocyclohexane
• 1,4-cyclohexadione
• 1,4-cyclohexanedione
• Tetrahydroquinone

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (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).
• 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).
• 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).
• I_p : 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4307		Relay (1.0) Calculated Property
PAff	812.50	kJ/mol	NIST
BasG	782.70	kJ/mol	NIST
ΔcH°solid	-3096.80 ± 0.60	kJ/mol	NIST
ΔfG°	-213.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-332.60 ± 1.20	kJ/mol	NIST
ΔfH°solid	-407.60 ± 1.00	kJ/mol	NIST
ΔfusH°	1.08	kJ/mol	Joback Calculated Property
ΔsubH°	[75.00; 84.20]	kJ/mol
ΔsubH°	75.00 ± 1.00	kJ/mol	NIST
ΔsubH°	75.00 ± 1.00	kJ/mol	NIST
ΔsubH°	84.20	kJ/mol	NIST
ΔvapH°	57.02	kJ/mol	Relay (1.0) Calculated Property
IE	[9.65; 9.85]	eV
IE	9.85	eV	NIST
IE	9.65	eV	NIST
log10WS	0.07		Relay (1.0) Calculated Property
logPoct/wat	0.699		Crippen Calculated Property
McVol	87.680	ml/mol	McGowan Calculated Property
Pc	4528.58	kPa	Joback Calculated Property
Ip	[1975.00; 1975.00]
Ip	1975.00		NIST
Ip	1975.00		NIST
Tboil	472.58	K	Relay (1.0) Calculated Property
Tc	688.18	K	Relay (1.0) Calculated Property
Tfus	[350.00; 351.15]	K
Tfus	351.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	350.00 ± 1.00	K	NIST
Tfus	351.15 ± 1.00	K	NIST
Ttriple	351.60 ± 0.20	K	NIST
Vc	0.301	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	161.40	J/mol×K	300.00	NIST
ΔfusH	[0.96; 11.26]	kJ/mol	[322.20; 351.50]
ΔfusH	6.15	kJ/mol	322.20	NIST
ΔfusH	0.96	kJ/mol	339.20	NIST
ΔfusH	10.04	kJ/mol	348.20	NIST
ΔfusH	10.04	kJ/mol	348.20	NIST
ΔfusH	11.26	kJ/mol	351.50	NIST
ΔsubH	[75.00; 84.40]	kJ/mol	[289.00; 298.15]
ΔsubH	84.40	kJ/mol	289.00	NIST
ΔsubH	75.00	kJ/mol	298.15	NIST
ΔfusS	[2.83; 28.84]	J/mol×K	[322.20; 348.20]
ΔfusS	19.09	J/mol×K	322.20	NIST
ΔfusS	2.83	J/mol×K	339.20	NIST
ΔfusS	28.84	J/mol×K	348.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[105.12; 305.55]	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			-1.25000e+00
Coefficient B			3.85800e-01
Coefficient C			4.90000e-05
Coefficient D			-1.28000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	105.12	J/mol×K	273.00	Calculated Property
Cp,gas	135.70	J/mol×K	353.78	Calculated Property
Cp,gas	165.15	J/mol×K	434.56	Calculated Property
Cp,gas	193.06	J/mol×K	515.33	Calculated Property
Cp,gas	219.03	J/mol×K	596.11	Calculated Property
Cp,gas	242.65	J/mol×K	676.89	Calculated Property
Cp,gas	263.51	J/mol×K	757.67	Calculated Property
Cp,gas	281.22	J/mol×K	838.44	Calculated Property
Cp,gas	295.37	J/mol×K	919.22	Calculated Property
Cp,gas	305.55	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane-1,4-dione.

Mixtures

• Cyclohexane-1,4-dione + Water

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)
• Crippen Method
• Crippen Method
• Partial molar volumes of organic solutes in water. XXIII. Cyclic ketones at T = (298 to 573) K and pressures up to 30 MPa
• Partial Molar Volumes of Cyclic Ketones at Infinite Dilution in Water at Temperatures T = (278 to 373) K and Low Pressure
• Joback Method
• McGowan Method
• NIST Webbook

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