Chemical Properties of 4-hydroxy-4-(3-oxo-1-butynyl)-3,5,5-trimethylcyclohex-2-en-1-one

InChI

InChI=1S/C13H16O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,16H,8H2,1-4H3

InChI Key

OIUCJUSKOSEUNB-UHFFFAOYSA-N

Formula

C13H16O3

SMILES

CC(=O)C#CC1(O)C(C)=CC(=O)CC1(C)C

Molecular Weight¹

220.26

• ω : Acentric Factor.
• 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_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
ω	0.5221		Relay (... Calculated Property
ΔfG°	-100.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-270.28	kJ/mol	Relay (... Calculated Property
ΔfusH°	18.89	kJ/mol	Joback Calculated Property
ΔvapH°	85.74	kJ/mol	Relay (... Calculated Property
IE	9.08	eV	Relay (... Calculated Property
log10WS	-1.50		Relay (... Calculated Property
logPoct/wat	1.255		Crippen Calculated Property
McVol	179.280	ml/mol	McGowan Calculated Property
Pc	2976.29	kPa	Joback Calculated Property
Inp	[1649.00; 1649.00]
Inp	1649.00		NIST
Inp	1649.00		NIST
Tboil	536.75	K	Relay (... Calculated Property
Tc	786.48	K	Relay (... Calculated Property
Tfus	403.10	K	Relay (... Calculated Property
Vc	0.609	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[502.46; 596.28]	J/mol×K	[739.21; 974.09]
Cp,gas	502.46	J/mol×K	739.21	Joback Calculated Property
Cp,gas	517.77	J/mol×K	778.36	Joback Calculated Property
Cp,gas	532.94	J/mol×K	817.50	Joback Calculated Property
Cp,gas	548.17	J/mol×K	856.65	Joback Calculated Property
Cp,gas	563.66	J/mol×K	895.80	Joback Calculated Property
Cp,gas	579.63	J/mol×K	934.95	Joback Calculated Property
Cp,gas	596.28	J/mol×K	974.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-hydroxy-4-(3-oxo-1-butynyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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