Chemical Properties of 1,3,5-Hexatriene (CAS 2235-12-3)

InChI

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

InChI Key

AFVDZBIIBXWASR-UHFFFAOYSA-N

Formula

C6H8

SMILES

C=CC=CC=C

Molecular Weight¹

80.13

CAS

2235-12-3

Other Names

• Divinylethylene
• Hexa-1,3,5-triene
• Hexatriene
• hexa-1,3,5-triene, mixed isomers

• 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.
• 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	153.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.94	kJ/mol	Joback Calculated Property
ΔvapH°	26.66	kJ/mol	Relay (1.0) Calculated Property
IE	[8.27; 8.42]	eV
IE	8.42 ± 0.05	eV	NIST
IE	8.27 ± 0.05	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
Inp	[629.00; 648.00]
Inp	648.00		NIST
Inp	647.00		NIST
Inp	629.00		NIST
Inp	648.00		NIST
Tboil	[350.70; 356.00]	K
Tboil	350.70	K	NIST
Tboil	353.00 ± 2.00	K	NIST
Tboil	353.00 ± 2.00	K	NIST
Tboil	353.00 ± 3.00	K	NIST
Tboil	353.00 ± 3.00	K	NIST
Tboil	Outlier 356.00 ± 3.00	K	NIST
Tboil	354.00 ± 5.00	K	NIST
Tboil	353.00 ± 3.00	K	NIST
Tboil	353.00 ± 3.00	K	NIST
Tboil	354.90 ± 2.00	K	NIST
Tboil	353.00 ± 2.00	K	NIST
Tboil	352.90 ± 1.00	K	NIST
Tboil	351.00 ± 6.00	K	NIST
Tboil	351.50 ± 3.00	K	NIST
Tc	515.66	K	Relay (1.0) Calculated Property
Tfus	261.45 ± 0.30	K	NIST
Vc	0.308	m3/kmol	Relay (1.0) Calculated Property

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	[0.0003019; 0.0001418]	Pa×s	[261.45; 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.			261.45
Temperature range, max.			360.07
η	0.0003019	Pa×s	261.45	Calculated Property
η	0.0002702	Pa×s	272.41	Calculated Property
η	0.0002439	Pa×s	283.37	Calculated Property
η	0.0002218	Pa×s	294.32	Calculated Property
η	0.0002032	Pa×s	305.28	Calculated Property
η	0.0001872	Pa×s	316.24	Calculated Property
η	0.0001734	Pa×s	327.20	Calculated Property
η	0.0001615	Pa×s	338.15	Calculated Property
η	0.0001510	Pa×s	349.11	Calculated Property
η	0.0001418	Pa×s	360.07	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[260.03; 375.67]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49077e+01
Coefficient B			-3.22923e+03
Coefficient C			-3.91590e+01
Temperature range, min.			260.03
Temperature range, max.			375.67
Pvap	1.33	kPa	260.03	Calculated Property
Pvap	2.98	kPa	272.88	Calculated Property
Pvap	6.12	kPa	285.73	Calculated Property
Pvap	11.70	kPa	298.58	Calculated Property
Pvap	21.06	kPa	311.43	Calculated Property
Pvap	35.93	kPa	324.27	Calculated Property
Pvap	58.56	kPa	337.12	Calculated Property
Pvap	91.66	kPa	349.97	Calculated Property
Pvap	138.45	kPa	362.82	Calculated Property
Pvap	202.65	kPa	375.67	Calculated Property

Similar Compounds

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

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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