Chemical Properties of 1,2-Cyclohexanedione (CAS 765-87-7)

InChI

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

InChI Key

OILAIQUEIWYQPH-UHFFFAOYSA-N

Formula

C6H8O2

SMILES

O=C1CCCCC1=O

Molecular Weight¹

112.13

CAS

765-87-7

Other Names

• 1,2-Cyclohexadione
• 1,2-Dioxocyclohexane
• Cyclohexane-1,2-dione
• c-hexane-1,2-dione

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas 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_fusH° : Enthalpy of fusion at standard conditions (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.
• 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
ω	0.4171		Relay (1.0) Calculated Property
PAff	849.60	kJ/mol	NIST
BasG	818.90	kJ/mol	NIST
ΔfG°	-213.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-288.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	1.08	kJ/mol	Joback Calculated Property
ΔvapH°	57.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-0.67		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	[1668.00; 1668.00]
Ip	1668.00		NIST
Ip	1668.00		NIST
Tboil	467.20	K	NIST
Tc	717.60	K	Relay (1.0) Calculated Property
Tfus	311.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.307	m3/kmol	Relay (1.0) Calculated Property

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 1,2-Cyclohexanedione.

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
• Joback Method
• McGowan Method
• NIST Webbook

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