Chemical Properties of 3-Hexenal, (z)- (CAS 6789-80-6)

InChI

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-

InChI Key

GXANMBISFKBPEX-ARJAWSKDSA-N

Formula

C6H10O

SMILES

CC/C=C\CC=O

Molecular Weight¹

98.14

CAS

6789-80-6

Other Names

• (3Z)-3-Hexenal
• (Z)-3-Hexen-1-al
• (Z)-Hex-3enal
• 3-(Z)-Hexenal
• Hex-cis-3-enal
• cis-3-Hexenal
• cis-«beta»,«gamma»-Hexylenic aldehyde
• (Z)-3-Hexenal

• 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	0.3134		Relay (1.0) Calculated Property
ΔfG°	-19.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-164.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.79	kJ/mol	Joback Calculated Property
ΔvapH°	41.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-1.09		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	[764.00; 834.00]
Inp	769.00		NIST
Inp	799.00		NIST
Inp	Outlier 764.00		NIST
Inp	803.00		NIST
Inp	810.00		NIST
Inp	808.00		NIST
Inp	806.00		NIST
Inp	782.00		NIST
Inp	804.00		NIST
Inp	805.00		NIST
Inp	800.00		NIST
Inp	804.00		NIST
Inp	801.00		NIST
Inp	784.00		NIST
Inp	795.00		NIST
Inp	795.00		NIST
Inp	801.00		NIST
Inp	778.00		NIST
Inp	800.00		NIST
Inp	803.00		NIST
Inp	799.00		NIST
Inp	803.00		NIST
Inp	803.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	796.00		NIST
Inp	797.00		NIST
Inp	785.00		NIST
Inp	798.00		NIST
Inp	793.00		NIST
Inp	798.00		NIST
Inp	798.00		NIST
Inp	800.00		NIST
Inp	795.00		NIST
Inp	802.00		NIST
Inp	799.00		NIST
Inp	796.00		NIST
Inp	802.00		NIST
Inp	797.00		NIST
Inp	Outlier 834.00		NIST
Inp	798.00		NIST
Inp	Outlier 829.00		NIST
Inp	800.00		NIST
Inp	770.00		NIST
Inp	766.00		NIST
Inp	800.00		NIST
Inp	769.00		NIST
Inp	765.00		NIST
Inp	769.00		NIST
Inp	Outlier 834.00		NIST
Inp	820.00		NIST
Inp	779.00		NIST
Inp	775.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	799.00		NIST
Inp	796.00		NIST
Inp	803.00		NIST
Inp	Outlier 764.00		NIST
Inp	798.00		NIST
Inp	800.00		NIST
Inp	773.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	800.00		NIST
Inp	810.00		NIST
Inp	805.00		NIST
Inp	784.00		NIST
Inp	802.00		NIST
Inp	Outlier 834.00		NIST
Inp	770.00		NIST
Inp	765.00		NIST
Inp	775.00		NIST
Inp	803.00		NIST
Inp	800.00		NIST
Inp	799.00		NIST
Ip	[1111.00; 1191.00]
Ip	1137.00		NIST
Ip	1139.00		NIST
Ip	1152.00		NIST
Ip	1146.00		NIST
Ip	1138.00		NIST
Ip	1142.00		NIST
Ip	1135.00		NIST
Ip	1153.00		NIST
Ip	1146.00		NIST
Ip	1142.00		NIST
Ip	1120.00		NIST
Ip	1124.00		NIST
Ip	1126.00		NIST
Ip	1118.00		NIST
Ip	1126.00		NIST
Ip	1124.00		NIST
Ip	1151.00		NIST
Ip	1132.00		NIST
Ip	1165.00		NIST
Ip	1160.00		NIST
Ip	1165.00		NIST
Ip	1148.00		NIST
Ip	Outlier 1111.00		NIST
Ip	1148.00		NIST
Ip	1121.00		NIST
Ip	1125.00		NIST
Ip	1160.00		NIST
Ip	1146.00		NIST
Ip	1132.00		NIST
Ip	1135.00		NIST
Ip	1147.00		NIST
Ip	1135.00		NIST
Ip	1154.00		NIST
Ip	1149.00		NIST
Ip	1148.00		NIST
Ip	1138.00		NIST
Ip	1158.00		NIST
Ip	1137.00		NIST
Ip	1133.00		NIST
Ip	1126.00		NIST
Ip	1147.00		NIST
Ip	1130.00		NIST
Ip	1160.00		NIST
Ip	1114.00		NIST
Ip	1134.00		NIST
Ip	1138.00		NIST
Ip	1139.00		NIST
Ip	1161.00		NIST
Ip	1131.00		NIST
Ip	1139.00		NIST
Ip	1131.00		NIST
Ip	1135.00		NIST
Ip	1135.00		NIST
Ip	1147.00		NIST
Ip	1145.00		NIST
Ip	1146.00		NIST
Ip	1138.00		NIST
Ip	1145.00		NIST
Ip	1138.00		NIST
Ip	1142.00		NIST
Ip	Outlier 1176.00		NIST
Ip	1144.00		NIST
Ip	1115.00		NIST
Ip	Outlier 1191.00		NIST
Ip	1134.00		NIST
Ip	1145.00		NIST
Ip	1135.00		NIST
Ip	1142.00		NIST
Ip	1140.00		NIST
Ip	1143.00		NIST
Ip	1147.00		NIST
Ip	1145.00		NIST
Ip	1120.00		NIST
Ip	1144.00		NIST
Ip	1135.00		NIST
Ip	1147.00		NIST
Ip	1124.00		NIST
Ip	1151.00		NIST
Ip	1138.00		NIST
Ip	1137.00		NIST
Ip	1146.00		NIST
Tboil	398.84	K	Relay (1.0) Calculated Property
Tc	593.03	K	Relay (1.0) Calculated Property
Tfus	189.59	K	Relay (1.0) Calculated Property
Vc	0.333	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; 202.66]	kPa	[292.32; 436.06]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37556e+01
Coefficient B			-3.25383e+03
Coefficient C			-5.07240e+01
Temperature range, min.			292.32
Temperature range, max.			436.06
Pvap	1.33	kPa	292.32	Calculated Property
Pvap	3.07	kPa	308.29	Calculated Property
Pvap	6.43	kPa	324.26	Calculated Property
Pvap	12.39	kPa	340.23	Calculated Property
Pvap	22.29	kPa	356.20	Calculated Property
Pvap	37.84	kPa	372.18	Calculated Property
Pvap	61.10	kPa	388.15	Calculated Property
Pvap	94.47	kPa	404.12	Calculated Property
Pvap	140.67	kPa	420.09	Calculated Property
Pvap	202.66	kPa	436.06	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexenal, (z)-.

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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