Chemical Properties of 3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)- (CAS 38274-01-0)

InChI

InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+

InChI Key

VYKLRWGPNUVKNC-AATRIKPKSA-N

Formula

C13H20O3

SMILES

CC(=O)C=CC12OC1(C)CC(O)CC2(C)C

Molecular Weight¹

224.30

CAS

38274-01-0

Other Names

• 3-Hydroxy-5,6-epoxy-«beta»-ionone
• 4-(4-Hydroxy-2.2.6-trimethyl-7-oxabicyclo[4.1.0]-hept-1-yl)-3-buten-2-one
• 4-(1,2-Epoxy-4-hydroxy-2,6,6-trimethylcyclohexyl)-trans-3-buten-2-one

• 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°	-135.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-446.76	kJ/mol	Joback Calculated Property
ΔfusH°	20.71	kJ/mol	Joback Calculated Property
ΔvapH°	68.35	kJ/mol	Joback Calculated Property
log10WS	-2.63		Crippen Calculated Property
logPoct/wat	1.840		Crippen Calculated Property
McVol	181.320	ml/mol	McGowan Calculated Property
Pc	2729.71	kPa	Joback Calculated Property
Inp	[1683.00; 1737.00]
Inp	1737.00		NIST
Inp	1690.20		NIST
Inp	1715.00		NIST
Inp	1683.00		NIST
I	[2739.00; 2747.00]
I	2739.00		NIST
I	2739.00		NIST
I	2739.00		NIST
I	2741.00		NIST
I	2747.00		NIST
I	2747.00		NIST
Tboil	683.13	K	Joback Calculated Property
Tc	896.22	K	Joback Calculated Property
Tfus	464.09	K	Joback Calculated Property
Vc	0.688	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[531.14; 624.07]	J/mol×K	[683.13; 896.22]
Cp,gas	531.14	J/mol×K	683.13	Joback Calculated Property
Cp,gas	546.08	J/mol×K	718.64	Joback Calculated Property
Cp,gas	560.81	J/mol×K	754.16	Joback Calculated Property
Cp,gas	575.66	J/mol×K	789.67	Joback Calculated Property
Cp,gas	590.94	J/mol×K	825.19	Joback Calculated Property
Cp,gas	606.97	J/mol×K	860.70	Joback Calculated Property
Cp,gas	624.07	J/mol×K	896.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 4-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-.

Sources

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

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