Chemical Properties of 1,5-Hexadiene (CAS 592-42-7)

InChI

InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2

InChI Key

PYGSKMBEVAICCR-UHFFFAOYSA-N

Formula

C6H10

SMILES

C=CCCC=C

Molecular Weight¹

82.14

CAS

592-42-7

Other Names

• .alpha.,.omega.-hexadiene
• CH2=CHCH2CH2CH=CH2
• Hexa-1,5-diene
• Hexadiene
• biallyl
• diallyl
• «alpha»,«OMEGA»-Hexadiene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• 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	[0.1600; 0.2417]
ω	0.2417		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.1600		KDB
ΔcH°liquid	[-3881.00; -3844.30]	kJ/mol
ΔcH°liquid	-3844.30 ± 0.30	kJ/mol	NIST
ΔcH°liquid	-3881.00	kJ/mol	NIST
ΔcH°solid	-3874.00	kJ/mol	NIST
ΔfG°	175.32	kJ/mol	Joback Calculated Property
Δc,grossH	3849.28	kJ/mol	KDB
Δc,netH	3629.202	kJ/mol	KDB
ΔfH°gas	[83.74; 85.00]	kJ/mol
ΔfH°gas	83.74	kJ/mol	KDB
ΔfH°gas	85.00 ± 2.00	kJ/mol	NIST
ΔfusH°	8.74	kJ/mol	Joback Calculated Property
ΔvapH°	32.22	kJ/mol	Relay (1.0) Calculated Property
IE	[9.25; 9.59]	eV
IE	9.27 ± 0.05	eV	NIST
IE	9.29 ± 0.05	eV	NIST
IE	9.29	eV	NIST
IE	9.25	eV	NIST
IE	9.59 ± 0.02	eV	NIST
log10WS	[-2.68; -2.68]
log10WS	-2.68		Aq. Solubility Prediction
log10WS	-2.68		Estimated Solubility
logPoct/wat	2.139		Crippen Calculated Property
McVol	86.800	ml/mol	McGowan Calculated Property
Pc	[3440.00; 3445.05]	kPa
Pc	3445.05	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3440.00	kPa	KDB
Inp	[560.70; 581.60]
Inp	575.00		NIST
Inp	575.00		NIST
Inp	562.80		NIST
Inp	562.70		NIST
Inp	562.80		NIST
Inp	563.30		NIST
Inp	560.70		NIST
Inp	563.00		NIST
Inp	564.00		NIST
Inp	563.00		NIST
Inp	564.00		NIST
Inp	566.00		NIST
Inp	566.00		NIST
Inp	576.00		NIST
Inp	565.00		NIST
Inp	567.00		NIST
Inp	564.00		NIST
Inp	563.00		NIST
Inp	565.00		NIST
Inp	564.00		NIST
Inp	564.00		NIST
Inp	564.00		NIST
Inp	564.00		NIST
Inp	564.00		NIST
Inp	567.00		NIST
Inp	566.00		NIST
Inp	567.00		NIST
Inp	565.00		NIST
Inp	565.00		NIST
Inp	565.00		NIST
Inp	Outlier 581.60		NIST
Inp	568.00		NIST
Inp	Outlier 578.00		NIST
Inp	575.00		NIST
Inp	575.00		NIST
Inp	563.30		NIST
Inp	564.00		NIST
Inp	567.00		NIST
Inp	566.00		NIST
Tboil	[332.00; 334.00]	K
Tboil	332.60	K	KDB
Tboil	333.00	K	NIST
Tboil	332.60	K	NIST
Tboil	332.65 ± 0.20	K	NIST
Tboil	332.67 ± 0.20	K	NIST
Tboil	332.61 ± 0.30	K	NIST
Tboil	332.70 ± 0.40	K	NIST
Tboil	332.30 ± 0.50	K	NIST
Tboil	332.55 ± 0.50	K	NIST
Tboil	332.40 ± 1.00	K	NIST
Tboil	332.00 ± 4.00	K	NIST
Tboil	332.82 ± 1.00	K	NIST
Tboil	333.00 ± 3.00	K	NIST
Tboil	333.65 ± 1.50	K	NIST
Tboil	Outlier 334.00 ± 2.00	K	NIST
Tc	[507.00; 508.00]	K
Tc	508.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 6 Compiled value
Tc	507.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	508.00	K	KDB
Tc	508.00	K	NIST
Tfus	[132.00; 132.50]	K
Tfus	132.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	132.40	K	KDB
Tfus	132.25	K	Aq. Solubility Prediction
Tfus	132.50 ± 0.20	K	NIST
Tfus	132.50 ± 0.20	K	NIST
Tfus	132.44 ± 0.04	K	NIST
Tfus	132.40 ± 0.50	K	NIST
Tfus	132.10 ± 0.50	K	NIST
Tfus	132.00 ± 0.50	K	NIST
Vc	0.328	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[133.10; 180.00]	J/mol×K	[298.00; 310.00]
Cp,liquid	133.10	J/mol×K	298.00	NIST
Cp,liquid	176.00	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	180.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔvapH	[28.60; 30.50]	kJ/mol	[303.00; 316.00]
ΔvapH	30.50	kJ/mol	303.00	NIST
ΔvapH	28.60	kJ/mol	309.50	NIST
ΔvapH	29.40	kJ/mol	316.00	NIST
Pvap	[56.00; 316.61]	kPa	[313.05; 373.10]
Pvap	56.00	kPa	313.05	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	78.00	kPa	322.92	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	109.00	kPa	333.00	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	103.15	kPa	333.15	Vapor-Liquid Equilibria on Seven Binary Systems: Ethylene Oxide + 2-Methylpropane; Acetophenone + Phenol; cis-1,3-Dichloropropene + 1,2-Dichloropropane; 1,5-Hexadiene + Allyl Chloride; Isopropyl Acetate + Acetonitrile; Vinyl Chloride + Methyl Chloride; and 1,4-Butanediol + c-Butyrolactone
Pvap	147.00	kPa	342.76	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	197.00	kPa	352.84	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	256.00	kPa	362.75	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	303.00	kPa	369.36	Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
Pvap	316.61	kPa	373.10	Vapor-Liquid Equilibria on Seven Binary Systems: Ethylene Oxide + 2-Methylpropane; Acetophenone + Phenol; cis-1,3-Dichloropropene + 1,2-Dichloropropane; 1,5-Hexadiene + Allyl Chloride; Isopropyl Acetate + Acetonitrile; Vinyl Chloride + Methyl Chloride; and 1,4-Butanediol + c-Butyrolactone
n0	1.40100		298.15	KDB
ρl	692.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[113.15; 271.85]	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			-8.54800e+00
Coefficient B			5.33800e-01
Coefficient C			-3.48400e-04
Coefficient D			9.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	113.15	J/mol×K	273.00	Calculated Property
Cp,gas	140.90	J/mol×K	353.78	Calculated Property
Cp,gas	165.42	J/mol×K	434.56	Calculated Property
Cp,gas	187.01	J/mol×K	515.33	Calculated Property
Cp,gas	205.98	J/mol×K	596.11	Calculated Property
Cp,gas	222.61	J/mol×K	676.89	Calculated Property
Cp,gas	237.21	J/mol×K	757.67	Calculated Property
Cp,gas	250.09	J/mol×K	838.44	Calculated Property
Cp,gas	261.53	J/mol×K	919.22	Calculated Property
Cp,gas	271.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0059644; 0.0001739]	Pa×s	[132.30; 355.42]	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			-1.07535e+01
Coefficient B			7.45080e+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.			132.30
Temperature range, max.			355.42
η	0.0059644	Pa×s	132.30	Calculated Property
η	0.0024525	Pa×s	157.10	Calculated Property
η	0.0012849	Pa×s	181.89	Calculated Property
η	0.0007861	Pa×s	206.68	Calculated Property
η	0.0005343	Pa×s	231.47	Calculated Property
η	0.0003913	Pa×s	256.26	Calculated Property
η	0.0003028	Pa×s	281.05	Calculated Property
η	0.0002442	Pa×s	305.84	Calculated Property
η	0.0002035	Pa×s	330.63	Calculated Property
η	0.0001739	Pa×s	355.42	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[237.99; 356.81]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41863e+01
Coefficient B			-2.91748e+03
Coefficient C			-2.80800e+01
Temperature range, min.			237.99
Temperature range, max.			356.81
Pvap	1.33	kPa	237.99	Calculated Property
Pvap	3.03	kPa	251.19	Calculated Property
Pvap	6.30	kPa	264.39	Calculated Property
Pvap	12.11	kPa	277.60	Calculated Property
Pvap	21.79	kPa	290.80	Calculated Property
Pvap	37.07	kPa	304.00	Calculated Property
Pvap	60.07	kPa	317.20	Calculated Property
Pvap	93.34	kPa	330.41	Calculated Property
Pvap	139.77	kPa	343.61	Calculated Property
Pvap	202.62	kPa	356.81	Calculated Property
Pvap	[9.96e-07; 3267.75]	kPa	[132.47; 507.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			5.38501e+01
Coefficient B			-5.15837e+03
Coefficient C			-5.89548e+00
Coefficient D			4.41960e-06
Coefficient E			0.00000e+00
Temperature range, min.			132.47
Temperature range, max.			507.00
Pvap	9.96e-07	kPa	132.47	Calculated Property
Pvap	2.32e-03	kPa	174.08	Calculated Property
Pvap	0.21	kPa	215.70	Calculated Property
Pvap	3.95	kPa	257.31	Calculated Property
Pvap	29.47	kPa	298.93	Calculated Property
Pvap	126.64	kPa	340.54	Calculated Property
Pvap	381.47	kPa	382.16	Calculated Property
Pvap	905.43	kPa	423.77	Calculated Property
Pvap	1822.85	kPa	465.39	Calculated Property
Pvap	3267.75	kPa	507.00	Calculated Property
Pvap	[9.59; 100.23]	kPa	[273.19; 332.40]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.30976e+01
Coefficient B			-2.32133e+03
Coefficient C			-5.89870e+01
Reference			Cummings and McLaughlin, 1955
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			273.19
Temperature range, max.			332.40
Pvap	9.59	kPa	273.19	Calculated Property
Pvap	13.24	kPa	279.77	Calculated Property
Pvap	17.95	kPa	286.35	Calculated Property
Pvap	23.92	kPa	292.93	Calculated Property
Pvap	31.38	kPa	299.51	Calculated Property
Pvap	40.58	kPa	306.08	Calculated Property
Pvap	51.77	kPa	312.66	Calculated Property
Pvap	65.25	kPa	319.24	Calculated Property
Pvap	81.30	kPa	325.82	Calculated Property
Pvap	100.23	kPa	332.40	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.01]	N/m	[132.45; 332.65]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			4.90098e-02
Coefficient B			-1.02800e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			132.45
Temperature range, max.			332.65
γ	0.04	N/m	132.45	Calculated Property
γ	0.03	N/m	154.69	Calculated Property
γ	0.03	N/m	176.94	Calculated Property
γ	0.03	N/m	199.18	Calculated Property
γ	0.03	N/m	221.43	Calculated Property
γ	0.02	N/m	243.67	Calculated Property
γ	0.02	N/m	265.92	Calculated Property
γ	0.02	N/m	288.16	Calculated Property
γ	0.02	N/m	310.41	Calculated Property
γ	0.01	N/m	332.65	Calculated Property

Similar Compounds

Find more compounds similar to 1,5-Hexadiene.

Mixtures

• 1,5-Hexadiene + Dimethyl Sulfoxide
• 1,5-Hexadiene + Hexadecane
• 1,5-Hexadiene + Allyl chloride

Sources

• KDB Vapor Pressure Data
• 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).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 6 ChEDL chemicals 1.5.2, from Tsonopoulos, C.; Ambrose, D. Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons. J. Chem. Eng. Data 1996, 41, 645-656.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Relation between characteristic molecular volume and hydrophobicity of nonpolar molecules
• Vapor-Liquid Equilibria on Seven Binary Systems: Ethylene Oxide + 2-Methylpropane; Acetophenone + Phenol; cis-1,3-Dichloropropene + 1,2-Dichloropropane; 1,5-Hexadiene + Allyl Chloride; Isopropyl Acetate + Acetonitrile; Vinyl Chloride + Methyl Chloride; and 1,4-Butanediol + c-Butyrolactone
• Vapor Liquid Equilibria of the Binary System 1,5-Hexadiene + Allyl Chloride
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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