Chemical Properties of 2-(3-Hydroxybut-1-enyl)-2,6,6-trimethylcyclohex-3-en-1-one

InChI

InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3/b9-6+

InChI Key

MGSBKWPNOWBJCU-RMKNXTFCSA-N

Formula

C13H20O2

SMILES

CC(O)C=CC1(C)C=CCC(C)(C)C1=O

Molecular Weight¹

208.30

• 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 : 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°	-87.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-367.40	kJ/mol	Joback Calculated Property
ΔfusH°	11.23	kJ/mol	Joback Calculated Property
ΔvapH°	63.14	kJ/mol	Joback Calculated Property
log10WS	-3.04		Crippen Calculated Property
logPoct/wat	2.485		Crippen Calculated Property
McVol	182.010	ml/mol	McGowan Calculated Property
Pc	2548.19	kPa	Joback Calculated Property
I	[2140.00; 2140.00]
I	2140.00		NIST
I	2140.00		NIST
Tboil	675.08	K	Joback Calculated Property
Tc	892.97	K	Joback Calculated Property
Tfus	396.93	K	Joback Calculated Property
Vc	0.677	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[509.76; 603.80]	J/mol×K	[675.08; 892.97]
Cp,gas	509.76	J/mol×K	675.08	Joback Calculated Property
Cp,gas	526.16	J/mol×K	711.39	Joback Calculated Property
Cp,gas	542.01	J/mol×K	747.71	Joback Calculated Property
Cp,gas	557.51	J/mol×K	784.02	Joback Calculated Property
Cp,gas	572.85	J/mol×K	820.34	Joback Calculated Property
Cp,gas	588.21	J/mol×K	856.65	Joback Calculated Property
Cp,gas	603.80	J/mol×K	892.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-(3-Hydroxybut-1-enyl)-2,6,6-trimethylcyclohex-3-en-1-one.

Sources

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

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