Chemical Properties of 1,3,5-Hexatriene, (Z)- (CAS 2612-46-6)

InChI

InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5-

InChI Key

AFVDZBIIBXWASR-WAYWQWQTSA-N

Formula

C6H8

SMILES

C=CC=CC=C

Molecular Weight¹

80.13

CAS

2612-46-6

Other Names

• (Z)-1,3,5-Hexatriene
• (Z)-CH2=CHCH=CHCH=CH2
• 1,3,5-Hexatriene, cis-
• cis-1,3,5-Hexatriene
• cis-Hexatriene

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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	0.2293		Relay (1.0) Calculated Property
ΔfG°	255.54	kJ/mol	Joback Calculated Property
ΔfH°gas	172.00 ± 3.00	kJ/mol	NIST
ΔfusH°	8.94	kJ/mol	Joback Calculated Property
ΔvapH°	26.66	kJ/mol	Relay (1.0) Calculated Property
IE	[8.30; 8.32]	eV
IE	8.31 ± 0.02	eV	NIST
IE	8.32 ± 0.02	eV	NIST
IE	8.30 ± 0.10	eV	NIST
IE	8.32	eV	NIST
log10WS	-2.44		Relay (1.0) Calculated Property
logPoct/wat	1.915		Crippen Calculated Property
McVol	82.500	ml/mol	McGowan Calculated Property
Pc	3637.73	kPa	Joback Calculated Property
Tboil	[351.20; 356.00]	K
Tboil	351.20	K	NIST
Tboil	356.00 ± 3.00	K	NIST
Tboil	356.00 ± 2.00	K	NIST
Tboil	352.00 ± 10.00	K	NIST
Tc	515.66	K	Relay (1.0) Calculated Property
Tfus	261.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.308	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[99.14; 241.27]	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			-2.27300e+01
Coefficient B			5.53800e-01
Coefficient C			-4.32200e-04
Coefficient D			1.42400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	99.14	J/mol×K	273.00	Calculated Property
Cp,gas	125.40	J/mol×K	353.78	Calculated Property
Cp,gas	148.00	J/mol×K	434.56	Calculated Property
Cp,gas	167.37	J/mol×K	515.33	Calculated Property
Cp,gas	183.98	J/mol×K	596.11	Calculated Property
Cp,gas	198.27	J/mol×K	676.89	Calculated Property
Cp,gas	210.69	J/mol×K	757.67	Calculated Property
Cp,gas	221.70	J/mol×K	838.44	Calculated Property
Cp,gas	231.74	J/mol×K	919.22	Calculated Property
Cp,gas	241.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003029; 0.0001418]	Pa×s	[261.15; 360.07]	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			-1.08643e+01
Coefficient B			7.21320e+02
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.			261.15
Temperature range, max.			360.07
η	0.0003029	Pa×s	261.15	Calculated Property
η	0.0002709	Pa×s	272.14	Calculated Property
η	0.0002444	Pa×s	283.13	Calculated Property
η	0.0002222	Pa×s	294.12	Calculated Property
η	0.0002034	Pa×s	305.11	Calculated Property
η	0.0001874	Pa×s	316.11	Calculated Property
η	0.0001735	Pa×s	327.10	Calculated Property
η	0.0001615	Pa×s	338.09	Calculated Property
η	0.0001510	Pa×s	349.08	Calculated Property
η	0.0001418	Pa×s	360.07	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[259.14; 373.59]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49850e+01
Coefficient B			-3.23886e+03
Coefficient C			-3.87700e+01
Temperature range, min.			259.14
Temperature range, max.			373.59
Pvap	1.33	kPa	259.14	Calculated Property
Pvap	2.97	kPa	271.86	Calculated Property
Pvap	6.10	kPa	284.57	Calculated Property
Pvap	11.66	kPa	297.29	Calculated Property
Pvap	20.99	kPa	310.01	Calculated Property
Pvap	35.83	kPa	322.72	Calculated Property
Pvap	58.42	kPa	335.44	Calculated Property
Pvap	91.50	kPa	348.16	Calculated Property
Pvap	138.33	kPa	360.87	Calculated Property
Pvap	202.66	kPa	373.59	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Hexatriene, (Z)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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