Chemical Properties of 2,6,6-trimethyl-3-oxo-1-cyclohexene-1-carboxaldehyde

InChI

InChI=1S/C10H14O2/c1-7-8(6-11)10(2,3)5-4-9(7)12/h6H,4-5H2,1-3H3

InChI Key

FRKQOTHZPTXCJI-UHFFFAOYSA-N

Formula

C10H14O2

SMILES

CC1=C(C=O)C(C)(C)CCC1=O

Molecular Weight¹

166.22

Other Names

• 2,6,6-Trimethyl-3-oxocyclohex-1-ene-1-carbaldehyde
• Oxo-«beta»-cyclocitral

• 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).
• 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_np : Non-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
ΔfG°	-159.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-368.61	kJ/mol	Joback Calculated Property
ΔfusH°	9.44	kJ/mol	Joback Calculated Property
ΔvapH°	49.72	kJ/mol	Joback Calculated Property
log10WS	-2.08		Crippen Calculated Property
logPoct/wat	1.891		Crippen Calculated Property
McVol	139.740	ml/mol	McGowan Calculated Property
Pc	3042.32	kPa	Joback Calculated Property
Inp	[1226.00; 1304.00]
Inp	1299.00		NIST
Inp	1299.00		NIST
Inp	1304.00		NIST
Inp	1226.00		NIST
Tboil	573.59	K	Joback Calculated Property
Tc	803.68	K	Joback Calculated Property
Tfus	369.76	K	Joback Calculated Property
Vc	0.536	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[341.38; 422.17]	J/mol×K	[573.59; 803.68]
Cp,gas	341.38	J/mol×K	573.59	Joback Calculated Property
Cp,gas	356.53	J/mol×K	611.94	Joback Calculated Property
Cp,gas	370.89	J/mol×K	650.29	Joback Calculated Property
Cp,gas	384.55	J/mol×K	688.64	Joback Calculated Property
Cp,gas	397.59	J/mol×K	726.99	Joback Calculated Property
Cp,gas	410.10	J/mol×K	765.33	Joback Calculated Property
Cp,gas	422.17	J/mol×K	803.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6,6-trimethyl-3-oxo-1-cyclohexene-1-carboxaldehyde.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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