Chemical Properties of 3-Hexen-2-one (CAS 763-93-9)

InChI

InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3

InChI Key

LPCWMYHBLXLJJQ-UHFFFAOYSA-N

Formula

C6H10O

SMILES

CCC=CC(C)=O

Molecular Weight¹

98.14

CAS

763-93-9

Other Names

• 1-Butenyl methyl ketone
• Hex-3-en-2-one
• Methyl 1-butenyl ketone

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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	0.3386		Relay (1.0) Calculated Property
ΔfG°	-49.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-207.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.10	kJ/mol	Joback Calculated Property
ΔvapH°	42.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
logPoct/wat	1.542		Crippen Calculated Property
McVol	92.670	ml/mol	McGowan Calculated Property
Pc	3547.31	kPa	Joback Calculated Property
Inp	[813.00; 862.00]
Inp	819.00		NIST
Inp	862.00		NIST
Inp	813.00		NIST
Inp	834.00		NIST
Inp	845.00		NIST
Inp	862.00		NIST
Inp	819.00		NIST
Inp	834.00		NIST
I	[1209.00; 1218.00]
I	1209.00		NIST
I	1211.00		NIST
I	1218.00		NIST
I	1209.00		NIST
I	1209.00		NIST
I	1218.00		NIST
Tboil	403.55	K	Relay (1.0) Calculated Property
Tc	593.85	K	Relay (1.0) Calculated Property
Tfus	222.13	K	Relay (1.0) Calculated Property
Vc	0.346	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[119.69; 287.31]	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			-9.38900e+00
Coefficient B			5.65840e-01
Coefficient C			-3.67700e-04
Coefficient D			9.85600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	119.69	J/mol×K	273.00	Calculated Property
Cp,gas	149.14	J/mol×K	353.78	Calculated Property
Cp,gas	175.15	J/mol×K	434.56	Calculated Property
Cp,gas	198.05	J/mol×K	515.33	Calculated Property
Cp,gas	218.13	J/mol×K	596.11	Calculated Property
Cp,gas	235.72	J/mol×K	676.89	Calculated Property
Cp,gas	251.12	J/mol×K	757.67	Calculated Property
Cp,gas	264.64	J/mol×K	838.44	Calculated Property
Cp,gas	276.60	J/mol×K	919.22	Calculated Property
Cp,gas	287.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034897; 0.0002269]	Pa×s	[202.23; 407.29]	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			-1.10866e+01
Coefficient B			1.09783e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			202.23
Temperature range, max.			407.29
η	0.0034897	Pa×s	202.23	Calculated Property
η	0.0020140	Pa×s	225.01	Calculated Property
η	0.0012860	Pa×s	247.80	Calculated Property
η	0.0008856	Pa×s	270.58	Calculated Property
η	0.0006462	Pa×s	293.37	Calculated Property
η	0.0004934	Pa×s	316.15	Calculated Property
η	0.0003907	Pa×s	338.94	Calculated Property
η	0.0003186	Pa×s	361.72	Calculated Property
η	0.0002662	Pa×s	384.51	Calculated Property
η	0.0002269	Pa×s	407.29	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[305.52; 437.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47830e+01
Coefficient B			-3.61681e+03
Coefficient C			-5.60060e+01
Temperature range, min.			305.52
Temperature range, max.			437.87
Pvap	1.33	kPa	305.52	Calculated Property
Pvap	2.99	kPa	320.23	Calculated Property
Pvap	6.15	kPa	334.93	Calculated Property
Pvap	11.77	kPa	349.64	Calculated Property
Pvap	21.18	kPa	364.34	Calculated Property
Pvap	36.12	kPa	379.05	Calculated Property
Pvap	58.81	kPa	393.75	Calculated Property
Pvap	91.94	kPa	408.46	Calculated Property
Pvap	138.68	kPa	423.16	Calculated Property
Pvap	202.66	kPa	437.87	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexen-2-one.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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