Chemical Properties of 1-Hexen-3-one

InChI

InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3

InChI Key

JTHNLKXLWOXOQK-UHFFFAOYSA-N

Formula

C6H10O

SMILES

C=CC(=O)CCC

Molecular Weight¹

98.14

Other Names

• Propyl vinyl ketone
• Vinyl propyl ketone
• hex-1-en-3-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_np : Non-polar retention indices.
• 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	0.3800		Relay (1.0) Calculated Property
ΔfG°	-41.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-172.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.61	kJ/mol	Joback Calculated Property
ΔvapH°	39.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-0.83		Aq. Solubility Prediction
logPoct/wat	1.542		Crippen Calculated Property
McVol	92.670	ml/mol	McGowan Calculated Property
Pc	3505.43	kPa	Joback Calculated Property
Inp	[747.00; 790.00]
Inp	763.00		NIST
Inp	790.00		NIST
Inp	Outlier 747.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	775.00		NIST
Inp	784.00		NIST
Inp	770.00		NIST
Inp	769.00		NIST
Inp	777.00		NIST
Inp	777.00		NIST
Inp	777.00		NIST
Inp	776.00		NIST
Inp	774.00		NIST
Inp	784.00		NIST
Inp	Outlier 747.00		NIST
Inp	Outlier 747.00		NIST
Inp	775.00		NIST
Inp	774.00		NIST
Inp	775.00		NIST
Inp	775.00		NIST
Inp	775.00		NIST
Inp	775.00		NIST
Inp	770.00		NIST
Inp	763.00		NIST
Inp	775.00		NIST
Ip	[1081.00; 1120.00]
Ip	1087.00		NIST
Ip	1095.00		NIST
Ip	1099.00		NIST
Ip	1093.00		NIST
Ip	1091.00		NIST
Ip	1096.00		NIST
Ip	1096.00		NIST
Ip	1100.00		NIST
Ip	1081.00		NIST
Ip	1081.00		NIST
Ip	1096.00		NIST
Ip	1106.00		NIST
Ip	1086.00		NIST
Ip	1091.00		NIST
Ip	1086.00		NIST
Ip	1101.00		NIST
Ip	1101.00		NIST
Ip	1092.00		NIST
Ip	1103.00		NIST
Ip	Outlier 1120.00		NIST
Ip	1087.00		NIST
Ip	1096.00		NIST
Tboil	366.45	K	Relay (1.0) Calculated Property
Tc	581.34	K	Relay (1.0) Calculated Property
Tfus	202.50	K	Relay (1.0) Calculated Property
Vc	0.348	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[123.88; 289.38]	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			1.80200e+00
Coefficient B			5.25820e-01
Coefficient C			-3.06800e-04
Coefficient D			6.85600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	123.88	J/mol×K	273.00	Calculated Property
Cp,gas	152.46	J/mol×K	353.78	Calculated Property
Cp,gas	177.99	J/mol×K	434.56	Calculated Property
Cp,gas	200.68	J/mol×K	515.33	Calculated Property
Cp,gas	220.75	J/mol×K	596.11	Calculated Property
Cp,gas	238.42	J/mol×K	676.89	Calculated Property
Cp,gas	253.90	J/mol×K	757.67	Calculated Property
Cp,gas	267.41	J/mol×K	838.44	Calculated Property
Cp,gas	279.16	J/mol×K	919.22	Calculated Property
Cp,gas	289.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032665; 0.0002718]	Pa×s	[205.55; 398.19]	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			-1.08636e+01
Coefficient B			1.05643e+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.			205.55
Temperature range, max.			398.19
η	0.0032665	Pa×s	205.55	Calculated Property
η	0.0020118	Pa×s	226.95	Calculated Property
η	0.0013470	Pa×s	248.36	Calculated Property
η	0.0009611	Pa×s	269.76	Calculated Property
η	0.0007207	Pa×s	291.17	Calculated Property
η	0.0005621	Pa×s	312.57	Calculated Property
η	0.0004527	Pa×s	333.98	Calculated Property
η	0.0003741	Pa×s	355.38	Calculated Property
η	0.0003160	Pa×s	376.78	Calculated Property
η	0.0002718	Pa×s	398.19	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexen-3-one.

Sources

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

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