Chemical Properties of 3-Hexenal (CAS 4440-65-7)

InChI

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3

InChI Key

GXANMBISFKBPEX-UHFFFAOYSA-N

Formula

C6H10O

SMILES

CCC=CCC=O

Molecular Weight¹

98.14

CAS

4440-65-7

Other Names

• Hex-3-enal

• 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).
• P_vap : Vapor 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	0.3079		Relay (1.0) Calculated Property
ΔfG°	-19.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-181.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.79	kJ/mol	Joback Calculated Property
ΔvapH°	41.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-1.10		Relay (1.0) Calculated Property
logPoct/wat	1.542		Crippen Calculated Property
McVol	92.670	ml/mol	McGowan Calculated Property
Pc	3594.25	kPa	Joback Calculated Property
Inp	[769.00; 818.00]
Inp	773.00		NIST
Inp	769.00		NIST
Inp	774.00		NIST
Inp	802.70		NIST
Inp	818.00		NIST
Inp	771.00		NIST
Inp	773.00		NIST
Ip	1146.00		NIST
Tboil	400.04	K	Relay (1.0) Calculated Property
Tc	591.29	K	Relay (1.0) Calculated Property
Tfus	199.68	K	Relay (1.0) Calculated Property
Vc	0.336	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[123.67; 289.07]	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			-5.34800e+00
Coefficient B			5.68320e-01
Coefficient C			-3.79400e-04
Coefficient D			1.05500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	123.67	J/mol×K	273.00	Calculated Property
Cp,gas	152.90	J/mol×K	353.78	Calculated Property
Cp,gas	178.63	J/mol×K	434.56	Calculated Property
Cp,gas	201.21	J/mol×K	515.33	Calculated Property
Cp,gas	220.96	J/mol×K	596.11	Calculated Property
Cp,gas	238.23	J/mol×K	676.89	Calculated Property
Cp,gas	253.34	J/mol×K	757.67	Calculated Property
Cp,gas	266.63	J/mol×K	838.44	Calculated Property
Cp,gas	278.43	J/mol×K	919.22	Calculated Property
Cp,gas	289.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038680; 0.0002441]	Pa×s	[194.30; 399.87]	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			-1.09296e+01
Coefficient B			1.04427e+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.			194.30
Temperature range, max.			399.87
η	0.0038680	Pa×s	194.30	Calculated Property
η	0.0021976	Pa×s	217.14	Calculated Property
η	0.0013905	Pa×s	239.98	Calculated Property
η	0.0009526	Pa×s	262.82	Calculated Property
η	0.0006933	Pa×s	285.67	Calculated Property
η	0.0005289	Pa×s	308.51	Calculated Property
η	0.0004189	Pa×s	331.35	Calculated Property
η	0.0003418	Pa×s	354.19	Calculated Property
η	0.0002859	Pa×s	377.03	Calculated Property
η	0.0002441	Pa×s	399.87	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[297.52; 434.07]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43248e+01
Coefficient B			-3.43895e+03
Coefficient C			-5.25310e+01
Temperature range, min.			297.52
Temperature range, max.			434.07
Pvap	1.33	kPa	297.52	Calculated Property
Pvap	3.02	kPa	312.69	Calculated Property
Pvap	6.26	kPa	327.86	Calculated Property
Pvap	12.02	kPa	343.04	Calculated Property
Pvap	21.64	kPa	358.21	Calculated Property
Pvap	36.84	kPa	373.38	Calculated Property
Pvap	59.77	kPa	388.55	Calculated Property
Pvap	93.00	kPa	403.73	Calculated Property
Pvap	139.51	kPa	418.90	Calculated Property
Pvap	202.63	kPa	434.07	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexenal.

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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