Chemical Properties of 1,6-Hexanediol (CAS 629-11-8)

InChI

InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChI Key

XXMIOPMDWAUFGU-UHFFFAOYSA-N

Formula

C6H14O2

SMILES

OCCCCCCO

Molecular Weight¹

118.17

CAS

629-11-8

Other Names

• .alpha.,.omega.-hexanediol
• .omega.-hexanediol
• 1,6-dihydroxyhexane
• HDO
• Hexane-1,6-diol
• Hexanediol-(1,6)
• hexamethylene glycol
• hexamethylenediol
• «alpha»,«omega»-Hexanediol

• ω : Acentric Factor.
• 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).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• ρ_c : Critical density (kg/m³).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9606		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔcH°solid	[-3999.80; -3778.01]	kJ/mol
ΔcH°solid	-3778.01 ± 0.60	kJ/mol	NIST
ΔcH°solid	-3787.70 ± 4.40	kJ/mol	NIST
ΔcH°solid	-3999.80 ± 2.30	kJ/mol	NIST
ΔcH°solid	-3791.90 ± 4.80	kJ/mol	NIST
ΔfG°	-274.00	kJ/mol	Joback Calculated Property
ΔfH°gas	[-462.10; -253.40]	kJ/mol
ΔfH°gas	-459.40 ± 1.90	kJ/mol	NIST
ΔfH°gas	-462.10 ± 4.40	kJ/mol	NIST
ΔfH°gas	-253.40	kJ/mol	NIST
ΔfH°gas	-461.10 ± 5.40	kJ/mol	NIST
ΔfH°solid	[-583.86; -362.17]	kJ/mol
ΔfH°solid	-583.86 ± 0.72	kJ/mol	NIST
ΔfH°solid	-574.10 ± 4.40	kJ/mol	NIST
ΔfH°solid	-362.17	kJ/mol	NIST
ΔfH°solid	-569.90 ± 5.00	kJ/mol	NIST
ΔfusH°	19.47	kJ/mol	Joback Calculated Property
ΔsubH°	[108.80; 124.50]	kJ/mol
ΔsubH°	124.50 ± 1.50	kJ/mol	NIST
ΔsubH°	124.50	kJ/mol	NIST
ΔsubH°	112.00 ± 0.40	kJ/mol	NIST
ΔsubH°	112.00	kJ/mol	NIST
ΔsubH°	112.00 ± 0.40	kJ/mol	NIST
ΔsubH°	108.80	kJ/mol	NIST
ΔvapH°	[90.70; 98.50]	kJ/mol
ΔvapH°	98.50 ± 1.80	kJ/mol	NIST
ΔvapH°	90.90 ± 4.10	kJ/mol	NIST
ΔvapH°	90.70 ± 1.10	kJ/mol	NIST
ΔvapH°	90.70 ± 1.10	kJ/mol	NIST
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-0.79		Relay (1.0) Calculated Property
logPoct/wat	0.531		Crippen Calculated Property
McVol	107.140	ml/mol	McGowan Calculated Property
Pc	[3000.00; 4080.00]	kPa
Pc	4080.00	kPa	Critical Point and Vapor Pressure Measurements for Four Compounds by a Low Residence Time Flow Method
Pc	3000.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3000.00 ± 400.00	kPa	NIST
ρc	294.25 ± 15.36	kg/m3	NIST
Inp	[1093.00; 1138.00]
Inp	1114.38		NIST
Inp	1093.00		NIST
Inp	1138.00		NIST
Inp	1111.00		NIST
Tboil	[516.15; 523.20]	K
Tboil	523.20	K	NIST
Tboil	516.15 ± 3.00	K	NIST
Tc	[700.00; 734.00]	K
Tc	734.00	K	Critical temperatures and pressures of straight-chain alkanediols (C3 to C12)
Tc	700.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	700.00 ± 4.00	K	NIST
Tfus	[313.65; 317.05]	K
Tfus	314.70	K	Thermodynamics of fusion and sublimation for a homologous series of eleven alkane-.alpha.,.omega.-diols HO-(CH2)n-OH: Structure-related odd even effect
Tfus	317.05	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	315.00 ± 1.00	K	NIST
Tfus	315.05 ± 1.00	K	NIST
Tfus	315.15 ± 2.00	K	NIST
Tfus	313.65 ± 2.00	K	NIST
Tfus	316.00 ± 3.00	K	NIST
Tfus	314.65 ± 2.00	K	NIST
Tfus	316.00 ± 2.00	K	NIST
Tfus	316.00 ± 1.00	K	NIST
Ttriple	[314.60; 314.60]	K
Ttriple	314.60 ± 0.20	K	NIST
Ttriple	314.60 ± 0.20	K	NIST
Vc	0.398	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	[282.66; 317.77]	J/mol×K	[318.65; 353.15]
Cp,liquid	282.66	J/mol×K	318.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	284.25	J/mol×K	320.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	285.84	J/mol×K	321.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	287.42	J/mol×K	323.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	288.99	J/mol×K	324.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	290.55	J/mol×K	326.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	292.12	J/mol×K	327.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	293.67	J/mol×K	329.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	295.22	J/mol×K	330.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	296.76	J/mol×K	332.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	298.30	J/mol×K	333.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	299.83	J/mol×K	335.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	301.36	J/mol×K	336.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	302.88	J/mol×K	338.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	304.40	J/mol×K	339.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	305.91	J/mol×K	341.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	307.41	J/mol×K	342.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	308.91	J/mol×K	344.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	310.40	J/mol×K	345.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	311.88	J/mol×K	347.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	313.36	J/mol×K	348.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	314.84	J/mol×K	350.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	316.31	J/mol×K	351.65	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,liquid	317.77	J/mol×K	353.15	Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
Cp,solid	202.90	J/mol×K	298.15	NIST
ΔfusH	[22.60; 25.52]	kJ/mol	[315.00; 340.60]
ΔfusH	22.60	kJ/mol	315.00	NIST
ΔfusH	25.50	kJ/mol	316.00	NIST
ΔfusH	25.52	kJ/mol	320.60	NIST
ΔfusH	25.52	kJ/mol	320.60	NIST
ΔfusH	25.52	kJ/mol	340.60	NIST
ΔvapH	[67.00; 90.20]	kJ/mol	[298.15; 457.00]
ΔvapH	90.20	kJ/mol	298.15	Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
ΔvapH	87.00	kJ/mol	342.00	NIST
ΔvapH	87.80 ± 1.10	kJ/mol	457.00	NIST
ΔvapH	80.80 ± 0.90	kJ/mol	457.00	NIST
ΔvapH	73.90 ± 0.70	kJ/mol	457.00	NIST
ΔvapH	67.00 ± 0.60	kJ/mol	457.00	NIST
Pvap	[10.00; 99.00]	kPa	[456.93; 525.10]
Pvap	10.00	kPa	456.93	Isobaric Vapor-Liquid Equilibrium for the Binary System of Dimethyl Adipate and 1,6-Hexanediol at 10, 20, and 99 kPa
Pvap	20.00	kPa	474.79	Isobaric Vapor-Liquid Equilibrium for the Binary System of Dimethyl Adipate and 1,6-Hexanediol at 10, 20, and 99 kPa
Pvap	99.00	kPa	525.10	Isobaric Vapor-Liquid Equilibrium for the Binary System of Dimethyl Adipate and 1,6-Hexanediol at 10, 20, and 99 kPa
ΔfusS	79.61	J/mol×K	320.60	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
293.15	101.13	947.0
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.77; 366.22]	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			8.01600e+00
Coefficient B			6.41800e-01
Coefficient C			-3.63400e-04
Coefficient D			7.98000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.77	J/mol×K	273.00	Calculated Property
Cp,gas	193.12	J/mol×K	353.78	Calculated Property
Cp,gas	224.84	J/mol×K	434.56	Calculated Property
Cp,gas	253.17	J/mol×K	515.33	Calculated Property
Cp,gas	278.37	J/mol×K	596.11	Calculated Property
Cp,gas	300.69	J/mol×K	676.89	Calculated Property
Cp,gas	320.38	J/mol×K	757.67	Calculated Property
Cp,gas	337.70	J/mol×K	838.44	Calculated Property
Cp,gas	352.89	J/mol×K	919.22	Calculated Property
Cp,gas	366.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0173379; 0.0001147]	Pa×s	[315.32; 497.93]	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			-1.77378e+01
Coefficient B			4.31458e+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.			315.32
Temperature range, max.			497.93
η	0.0173379	Pa×s	315.32	Calculated Property
η	0.0075813	Pa×s	335.61	Calculated Property
η	0.0036429	Pa×s	355.90	Calculated Property
η	0.0018945	Pa×s	376.19	Calculated Property
η	0.0010534	Pa×s	396.48	Calculated Property
η	0.0006202	Pa×s	416.77	Calculated Property
η	0.0003835	Pa×s	437.06	Calculated Property
η	0.0002475	Pa×s	457.35	Calculated Property
η	0.0001658	Pa×s	477.64	Calculated Property
η	0.0001147	Pa×s	497.93	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[405.56; 550.59]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63604e+01
Coefficient B			-5.12658e+03
Coefficient C			-8.66000e+01
Temperature range, min.			405.56
Temperature range, max.			550.59
Pvap	1.33	kPa	405.56	Calculated Property
Pvap	2.89	kPa	421.67	Calculated Property
Pvap	5.83	kPa	437.79	Calculated Property
Pvap	11.06	kPa	453.90	Calculated Property
Pvap	19.88	kPa	470.02	Calculated Property
Pvap	34.09	kPa	486.13	Calculated Property
Pvap	56.06	kPa	502.25	Calculated Property
Pvap	88.83	kPa	518.36	Calculated Property
Pvap	136.17	kPa	534.48	Calculated Property
Pvap	202.65	kPa	550.59	Calculated Property
Pvap	[8.76e-04; 3577.92]	kPa	[315.15; 670.00]	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			4.72529e+01
Coefficient B			-1.09851e+04
Coefficient C			-3.34294e+00
Coefficient D			-2.05207e-06
Coefficient E			0.00000e+00
Temperature range, min.			315.15
Temperature range, max.			670.00
Pvap	8.76e-04	kPa	315.15	Calculated Property
Pvap	0.03	kPa	354.58	Calculated Property
Pvap	0.40	kPa	394.01	Calculated Property
Pvap	3.41	kPa	433.43	Calculated Property
Pvap	19.58	kPa	472.86	Calculated Property
Pvap	82.67	kPa	512.29	Calculated Property
Pvap	274.06	kPa	551.72	Calculated Property
Pvap	748.53	kPa	591.14	Calculated Property
Pvap	1746.45	kPa	630.57	Calculated Property
Pvap	3577.92	kPa	670.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,6-Hexanediol.

Mixtures

• 1,6-Hexanediol + Water
• Hexanedioic acid, dimethyl ester + 1,6-Hexanediol

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).
• 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
• Crippen Method
• Effect of temperature on the surface tension of diluted aqueous solutions of 1,2-hexanediol, 1,5-hexanediol, 1,6-hexanediol and 2,5-hexanediol
• Critical temperatures and pressures of straight-chain alkanediols (C3 to C12)
• Partial molar volumes of organic solutes in water. XVI. Selected aliphatic hydroxyderivatives(aq) at T =(298 to 573) K and at pressures up to 30 MPa
• Effect of temperature on the volumetric properties of dilute aqueous solutions of 1,2-hexanediol, 1,5-hexanediol, 1,6-hexanediol, and 2,5-hexanediol
• Thermodynamics of fusion and sublimation for a homologous series of eleven alkane-.alpha.,.omega.-diols HO-(CH2)n-OH: Structure-related odd even effect
• Activity Coefficients at Infinite Dilution of Various Solutes in Tetrapropylammonium Bromide + 1,6-Hexanediol Deep Eutectic Solvent
• Thermophysical and Molar Volume Aberration of Amphiphilic Eutectic Mix of Bivalent Diols and Ammonium-Ionic Liquid
• Isobaric Vapor-Liquid Equilibrium for the Binary System of Dimethyl Adipate and 1,6-Hexanediol at 10, 20, and 99 kPa
• Critical Point and Vapor Pressure Measurements for Four Compounds by a Low Residence Time Flow Method
• Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
• Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Alkane-?,?-diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure
• Heat Capacities of Some Liquid alpha,omega-Alkanediols within the Temperature Range between (293.15 and 353.15) K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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