Chemical Properties of 2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone (CAS 72008-46-9)

InChI

InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-8H2,1-4H3

InChI Key

QUHPCHDTFDSTTL-UHFFFAOYSA-N

Formula

C13H20O2

SMILES

CC(=O)CCC1=C(C)C(=O)CCC1(C)C

Molecular Weight¹

208.30

CAS

72008-46-9

Other Names

• 3-Oxo-7,8-dihydro-«beta»-ionol

• 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.
• I : 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°	-163.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-457.53	kJ/mol	Joback Calculated Property
ΔfusH°	16.52	kJ/mol	Joback Calculated Property
ΔvapH°	56.42	kJ/mol	Joback Calculated Property
log10WS	-3.33		Crippen Calculated Property
logPoct/wat	3.061		Crippen Calculated Property
McVol	182.010	ml/mol	McGowan Calculated Property
Pc	2241.88	kPa	Joback Calculated Property
Inp	[1675.00; 1731.00]
Inp	1731.00		NIST
Inp	1675.00		NIST
Inp	1695.00		NIST
Inp	1695.00		NIST
Inp	1731.00		NIST
I	[2661.00; 2661.00]
I	2661.00		NIST
I	2661.00		NIST
Tboil	647.44	K	Joback Calculated Property
Tc	869.76	K	Joback Calculated Property
Tfus	411.50	K	Joback Calculated Property
Vc	0.694	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[490.30; 585.43]	J/mol×K	[647.44; 869.76]
Cp,gas	490.30	J/mol×K	647.44	Joback Calculated Property
Cp,gas	507.96	J/mol×K	684.49	Joback Calculated Property
Cp,gas	524.79	J/mol×K	721.55	Joback Calculated Property
Cp,gas	540.86	J/mol×K	758.60	Joback Calculated Property
Cp,gas	556.27	J/mol×K	795.65	Joback Calculated Property
Cp,gas	571.10	J/mol×K	832.70	Joback Calculated Property
Cp,gas	585.43	J/mol×K	869.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone.

Sources

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

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