Chemical Properties of 2,6-Dimethylcyclohexanone (CAS 2816-57-1)

InChI

InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3

InChI Key

AILVYPLQKCQNJC-UHFFFAOYSA-N

Formula

C8H14O

SMILES

CC1CCCC(C)C1=O

Molecular Weight¹

126.20

CAS

2816-57-1

Other Names

• 2,6-Dimethylcyclohexanone cis + trans
• 2,6-Dimethylcyclohexanone,c&t
• 2,6-dimethylcyclohexan-1-one

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.3339		Relay (1.0) Calculated Property
ΔcH°liquid	-4765.60	kJ/mol	NIST
ΔfG°	-89.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-276.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.89	kJ/mol	Joback Calculated Property
ΔvapH°	49.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-1.29		Relay (1.0) Calculated Property
logPoct/wat	2.012		Crippen Calculated Property
McVol	114.290	ml/mol	McGowan Calculated Property
Pc	3159.72	kPa	Joback Calculated Property
Inp	[985.00; 994.00]
Inp	994.00		NIST
Inp	985.00		NIST
Ip	[1322.00; 1322.00]
Ip	1322.00		NIST
Ip	1322.00		NIST
Tboil	448.20	K	NIST
Tc	656.13	K	Relay (1.0) Calculated Property
Tfus	260.62	K	Relay (1.0) Calculated Property
Vc	0.394	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.71; 422.92]	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			-2.76200e+01
Coefficient B			6.91140e-01
Coefficient C			-1.93000e-04
Coefficient D			-4.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.71	J/mol×K	273.00	Calculated Property
Cp,gas	190.63	J/mol×K	353.78	Calculated Property
Cp,gas	232.37	J/mol×K	434.56	Calculated Property
Cp,gas	270.78	J/mol×K	515.33	Calculated Property
Cp,gas	305.71	J/mol×K	596.11	Calculated Property
Cp,gas	337.01	J/mol×K	676.89	Calculated Property
Cp,gas	364.54	J/mol×K	757.67	Calculated Property
Cp,gas	388.13	J/mol×K	838.44	Calculated Property
Cp,gas	407.64	J/mol×K	919.22	Calculated Property
Cp,gas	422.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[331.12; 477.26]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44348e+01
Coefficient B			-3.75444e+03
Coefficient C			-6.57360e+01
Temperature range, min.			331.12
Temperature range, max.			477.26
Pvap	1.33	kPa	331.12	Calculated Property
Pvap	3.01	kPa	347.36	Calculated Property
Pvap	6.23	kPa	363.60	Calculated Property
Pvap	11.96	kPa	379.83	Calculated Property
Pvap	21.53	kPa	396.07	Calculated Property
Pvap	36.66	kPa	412.31	Calculated Property
Pvap	59.54	kPa	428.55	Calculated Property
Pvap	92.75	kPa	444.78	Calculated Property
Pvap	139.32	kPa	461.02	Calculated Property
Pvap	202.66	kPa	477.26	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Dimethylcyclohexanone.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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