Chemical Properties of 4-Hexen-2-one, 3-methyl- (CAS 72189-24-3)

InChI

InChI=1S/C7H12O/c1-4-5-6(2)7(3)8/h4-6H,1-3H3/b5-4+

InChI Key

KXOKGQNYBFVWOX-SNAWJCMRSA-N

Formula

C7H12O

SMILES

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

Molecular Weight¹

112.17

CAS

72189-24-3

Other Names

• 3-Methyl-4-hexen-2-one

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_p : 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	0.3235		Relay (1.0) Calculated Property
ΔfG°	-43.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-231.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.16	kJ/mol	Joback Calculated Property
ΔvapH°	43.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-1.15		Relay (1.0) Calculated Property
logPoct/wat	1.788		Crippen Calculated Property
McVol	106.760	ml/mol	McGowan Calculated Property
Pc	3202.78	kPa	Joback Calculated Property
Ip	[1260.00; 1260.00]
Ip	1260.00		NIST
Ip	1260.00		NIST
Tboil	415.96	K	Relay (1.0) Calculated Property
Tc	588.56	K	Relay (1.0) Calculated Property
Tfus	225.15	K	Relay (1.0) Calculated Property
Vc	0.378	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[140.59; 339.44]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.19800e+01
Coefficient B			6.66760e-01
Coefficient C			-4.25300e-04
Coefficient D			1.09960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	140.59	J/mol×K	273.00	Calculated Property
Cp,gas	175.54	J/mol×K	353.78	Calculated Property
Cp,gas	206.47	J/mol×K	434.56	Calculated Property
Cp,gas	233.73	J/mol×K	515.33	Calculated Property
Cp,gas	257.65	J/mol×K	596.11	Calculated Property
Cp,gas	278.58	J/mol×K	676.89	Calculated Property
Cp,gas	296.88	J/mol×K	757.67	Calculated Property
Cp,gas	312.89	J/mol×K	838.44	Calculated Property
Cp,gas	326.96	J/mol×K	919.22	Calculated Property
Cp,gas	339.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0061552; 0.0002264]	Pa×s	[198.50; 425.12]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.12860e+01
Coefficient B			1.22981e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			198.50
Temperature range, max.			425.12
η	0.0061552	Pa×s	198.50	Calculated Property
η	0.0030644	Pa×s	223.68	Calculated Property
η	0.0017569	Pa×s	248.86	Calculated Property
η	0.0011157	Pa×s	274.04	Calculated Property
η	0.0007648	Pa×s	299.22	Calculated Property
η	0.0005559	Pa×s	324.40	Calculated Property
η	0.0004231	Pa×s	349.58	Calculated Property
η	0.0003340	Pa×s	374.76	Calculated Property
η	0.0002717	Pa×s	399.94	Calculated Property
η	0.0002264	Pa×s	425.12	Calculated Property

Similar Compounds

Find more compounds similar to 4-Hexen-2-one, 3-methyl-.

Sources

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

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