Chemical Properties of Hexylene glycol (CAS 107-41-5)

InChI

InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

InChI Key

SVTBMSDMJJWYQN-YFKPBYRVSA-N

Formula

C6H14O2

SMILES

CC(O)CC(C)(C)O

Molecular Weight¹

118.17

CAS

107-41-5

Other Names

• (.+/-.)-2-Methyl-2,4-pentanediol
• 1,1,3-Trimethyltrimethylenediol
• 2,4-Dihydroxy-2-methylpentane
• 2,4-pentanediol, 2-methyl-
• 2-Methyl pentane-2,4-diol
• 2-Methyl-2,4-pentandiol
• 2-Methylpentan-2,4-diol
• 2-methyl-2,4-pentanediol
• 4-Methyl-2,4-pentanediol
• 4-Methyl-2,4-pentanediole
• DL-2-methyl-2,4-pentanediol
• Diolane
• Isol
• Isophthalic acid
• NSC 8098
• Pinakon
• diacetone glycol
• «alpha»,«alpha»,«alpha»'-Trimethyltrimethylene glycol

• ω : Acentric Factor.
• 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_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).
• 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.
• 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	1.0381		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfusH°	8.53	kJ/mol	Joback Calculated Property
ΔvapH°	[68.60; 68.90]	kJ/mol
ΔvapH°	68.90 ± 0.40	kJ/mol	NIST
ΔvapH°	68.60 ± 0.40	kJ/mol	NIST
log10WS	0.31		Relay (1.0) Calculated Property
logPoct/wat	0.528		Crippen Calculated Property
McVol	107.140	ml/mol	McGowan Calculated Property
Pc	4009.43	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[892.00; 913.00]
Inp	892.00		NIST
Inp	913.00		NIST
Inp	898.00		NIST
Inp	898.00		NIST
Inp	898.00		NIST
Ip	[1637.00; 1637.00]
Ip	1637.00		NIST
Ip	1637.00		NIST
Tboil	[469.15; 471.42]	K
Tboil	471.20	K	NIST
Tboil	470.15	K	NIST
Tboil	470.25 ± 1.00	K	NIST
Tboil	471.42 ± 0.50	K	NIST
Tboil	469.15 ± 1.00	K	NIST
Tc	621.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	233.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.398	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[263.09; 313.68]	J/mol×K	[298.15; 353.15]
Cp,liquid	263.09	J/mol×K	298.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	267.10	J/mol×K	303.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	271.31	J/mol×K	308.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	275.53	J/mol×K	313.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	279.94	J/mol×K	318.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	284.50	J/mol×K	323.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	289.17	J/mol×K	328.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	293.90	J/mol×K	333.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	298.68	J/mol×K	338.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	303.35	J/mol×K	343.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
Cp,liquid	313.68	J/mol×K	353.15	Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
ΔvapH	58.10	kJ/mol	423.00	NIST
Pvap	[2.50e-03; 0.12]	kPa	[285.20; 329.40]
Pvap	2.50e-03	kPa	285.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	3.33e-03	kPa	287.90	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	4.74e-03	kPa	291.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	6.48e-03	kPa	294.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	8.58e-03	kPa	297.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.01	kPa	300.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.01	kPa	303.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.02	kPa	306.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.03	kPa	309.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.03	kPa	312.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.04	kPa	315.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.05	kPa	318.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.06	kPa	321.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.08	kPa	323.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.09	kPa	326.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.12	kPa	329.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
n0	1.42580		298.15	Study of the Effects of Temperature and Pressure on the Acoustic and Thermodynamic Properties of 2-Methyl-2,4-pentanediol
ρl	915.60	kg/m3	298.15	Isobaric Vapor Liquid Equilibrium for Two Binary Systems, (3-Methyl-1-butanol + 1,4-Butanediol) and (Hexylene Glycol + 1,4-Butanediol), at p = 40.0, 60.0, and 80.0 kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[155.99; 368.22]	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			-1.81390e+01
Coefficient B			7.73560e-01
Coefficient C			-5.38400e-04
Coefficient D			1.51200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	155.99	J/mol×K	273.00	Calculated Property
Cp,gas	194.84	J/mol×K	353.78	Calculated Property
Cp,gas	228.75	J/mol×K	434.56	Calculated Property
Cp,gas	258.21	J/mol×K	515.33	Calculated Property
Cp,gas	283.70	J/mol×K	596.11	Calculated Property
Cp,gas	305.68	J/mol×K	676.89	Calculated Property
Cp,gas	324.65	J/mol×K	757.67	Calculated Property
Cp,gas	341.08	J/mol×K	838.44	Calculated Property
Cp,gas	355.44	J/mol×K	919.22	Calculated Property
Cp,gas	368.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[3.6461864; 0.0003936]	Pa×s	[233.15; 434.70]	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			-1.84058e+01
Coefficient B			4.59294e+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.			233.15
Temperature range, max.			434.70
η	3.6461864	Pa×s	233.15	Calculated Property
η	0.6487748	Pa×s	255.54	Calculated Property
η	0.1524642	Pa×s	277.94	Calculated Property
η	0.0444666	Pa×s	300.33	Calculated Property
η	0.0153875	Pa×s	322.73	Calculated Property
η	0.0061110	Pa×s	345.12	Calculated Property
η	0.0027160	Pa×s	367.52	Calculated Property
η	0.0013250	Pa×s	389.91	Calculated Property
η	0.0006988	Pa×s	412.31	Calculated Property
η	0.0003936	Pa×s	434.70	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[7.83e-09; 3683.67]	kPa	[223.15; 621.00]	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			2.00693e+02
Coefficient B			-1.74091e+04
Coefficient C			-2.62395e+01
Coefficient D			1.11703e-05
Coefficient E			0.00000e+00
Temperature range, min.			223.15
Temperature range, max.			621.00
Pvap	7.83e-09	kPa	223.15	Calculated Property
Pvap	3.48e-05	kPa	267.36	Calculated Property
Pvap	8.60e-03	kPa	311.56	Calculated Property
Pvap	0.38	kPa	355.77	Calculated Property
Pvap	5.71	kPa	399.97	Calculated Property
Pvap	42.13	kPa	444.18	Calculated Property
Pvap	192.36	kPa	488.38	Calculated Property
Pvap	631.82	kPa	532.59	Calculated Property
Pvap	1651.34	kPa	576.79	Calculated Property
Pvap	3683.67	kPa	621.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexylene glycol.

Mixtures

• 1,4-Butanediol + Hexylene glycol

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
• Molar heat capacities for (1-butanol + 1,4-butanediol, 2,3-butanediol, 1,2-butanediol, and 2-methyl-2,4-pentanediol) as function of temperature
• Isobaric Vapor Liquid Equilibrium for Two Binary Systems, (3-Methyl-1-butanol + 1,4-Butanediol) and (Hexylene Glycol + 1,4-Butanediol), at p = 40.0, 60.0, and 80.0 kPa
• Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
• Study of the Effects of Temperature and Pressure on the Acoustic and Thermodynamic Properties of 2-Methyl-2,4-pentanediol
• Joback Method
• McGowan Method
• NIST Webbook

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