Chemical Properties of 2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate

InChI

InChI=1S/C12H18O3/c1-8(2)11(7-15-10(5)13)6-12(14)9(3)4/h11H,1,3,6-7H2,2,4-5H3

InChI Key

YIMBTHHLSRBHFF-UHFFFAOYSA-N

Formula

C12H18O3

SMILES

C=C(C)C(=O)CC(COC(C)=O)C(=C)C

Molecular Weight¹

210.27

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• 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
ω	0.5487		Relay (1.0) Calculated Property
ΔfH°gas	-537.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.52	kJ/mol	Joback Calculated Property
ΔvapH°	69.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-2.04		Relay (1.0) Calculated Property
logPoct/wat	2.277		Crippen Calculated Property
McVol	180.350	ml/mol	McGowan Calculated Property
Pc	2145.33	kPa	Joback Calculated Property
Inp	[1388.00; 1388.00]
Inp	1388.00		NIST
Inp	1388.00		NIST
I	[1991.00; 1991.00]
I	1991.00		NIST
I	1991.00		NIST
Tboil	514.90	K	Relay (1.0) Calculated Property
Tc	694.72	K	Relay (1.0) Calculated Property
Tfus	258.83	K	Relay (1.0) Calculated Property
Vc	0.630	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[446.47; 521.69]	J/mol×K	[596.80; 789.73]
Cp,gas	446.47	J/mol×K	596.80	Joback Calculated Property
Cp,gas	460.76	J/mol×K	628.96	Joback Calculated Property
Cp,gas	474.33	J/mol×K	661.11	Joback Calculated Property
Cp,gas	487.18	J/mol×K	693.27	Joback Calculated Property
Cp,gas	499.35	J/mol×K	725.42	Joback Calculated Property
Cp,gas	510.85	J/mol×K	757.58	Joback Calculated Property
Cp,gas	521.69	J/mol×K	789.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate.

Sources

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

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