Chemical Properties of 3-Hexanol (CAS 623-37-0)

InChI

InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3

InChI Key

ZOCHHNOQQHDWHG-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CCCC(O)CC

Molecular Weight¹

102.17

CAS

623-37-0

Other Names

• 3-hydroxyhexane
• C2H5CH(OH)C3H7
• Ethylpropylcarbinol
• Hexan-3-ol
• Hexanol-(3)
• ethyl propyl carbinol

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• ρ_c : Critical 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5934		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	-139.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-332.80 ± 2.20	kJ/mol	NIST
ΔfH°liquid	-390.30 ± 0.88	kJ/mol	NIST
ΔfusH°	11.86	kJ/mol	Joback Calculated Property
ΔvapH°	58.60 ± 0.40	kJ/mol	NIST
IE	[9.63; 10.15]	eV
IE	9.63 ± 0.03	eV	NIST
IE	10.15	eV	NIST
log10WS	[-0.80; -0.80]
log10WS	-0.80		Aq. Solubility Prediction
log10WS	-0.80		Estimated Solubility
logPoct/wat	1.557		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	[3360.00; 3360.00]	kPa
Pc	3360.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Pc	3360.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3360.00 ± 20.00	kPa	NIST
Pc	3360.00 ± 50.00	kPa	NIST
ρc	[266.68; 266.68]	kg/m3
ρc	266.68 ± 2.04	kg/m3	NIST
ρc	266.68 ± 6.13	kg/m3	NIST
Inp	[761.00; 815.00]
Inp	780.20		NIST
Inp	774.80		NIST
Inp	778.50		NIST
Inp	782.60		NIST
Inp	783.80		NIST
Inp	769.00		NIST
Inp	779.00		NIST
Inp	785.00		NIST
Inp	783.00		NIST
Inp	781.00		NIST
Inp	Outlier 761.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	783.00		NIST
Inp	785.00		NIST
Inp	801.30		NIST
Inp	802.00		NIST
Inp	797.00		NIST
Inp	785.00		NIST
Inp	797.00		NIST
Inp	Outlier 811.00		NIST
Inp	806.00		NIST
Inp	776.00		NIST
Inp	776.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	791.00		NIST
Inp	788.00		NIST
Inp	780.00		NIST
Inp	785.00		NIST
Inp	785.00		NIST
Inp	793.00		NIST
Inp	780.00		NIST
Inp	762.00		NIST
Inp	780.00		NIST
Inp	769.00		NIST
Inp	790.00		NIST
Inp	776.00		NIST
Inp	795.00		NIST
Inp	Outlier 815.00		NIST
Inp	801.30		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	797.00		NIST
Inp	780.20		NIST
Inp	769.00		NIST
Inp	Outlier 761.00		NIST
Ip	[1180.00; 1222.00]
Ip	1206.00		NIST
Ip	1207.00		NIST
Ip	1189.00		NIST
Ip	1184.00		NIST
Ip	1180.00		NIST
Ip	1193.00		NIST
Ip	1197.00		NIST
Ip	Outlier 1222.00		NIST
Ip	1198.00		NIST
Ip	1211.00		NIST
Ip	1207.00		NIST
Ip	1204.00		NIST
Ip	1211.00		NIST
Ip	1211.00		NIST
Ip	1190.00		NIST
Ip	1192.00		NIST
Ip	1189.00		NIST
Ip	1200.00		NIST
Ip	1202.00		NIST
Ip	1194.00		NIST
Ip	1207.00		NIST
Ip	1185.00		NIST
Ip	1197.00		NIST
Ip	1190.00		NIST
Ip	1192.00		NIST
Ip	Outlier 1222.00		NIST
Ip	1207.00		NIST
Ip	1190.00		NIST
Tboil	[388.55; 409.00]	K
Tboil	408.20	K	NIST
Tboil	406.15 ± 2.00	K	NIST
Tboil	407.40 ± 1.50	K	NIST
Tboil	406.65 ± 2.00	K	NIST
Tboil	408.15 ± 2.00	K	NIST
Tboil	408.75 ± 0.50	K	NIST
Tboil	408.15 ± 2.00	K	NIST
Tboil	408.65 ± 1.00	K	NIST
Tboil	406.65 ± 2.00	K	NIST
Tboil	406.15 ± 2.00	K	NIST
Tboil	408.65 ± 2.00	K	NIST
Tboil	409.00 ± 3.00	K	NIST
Tboil	407.90 ± 1.00	K	NIST
Tboil	408.67 ± 0.20	K	NIST
Tboil	406.65 ± 2.00	K	NIST
Tboil	408.00 ± 6.00	K	NIST
Tboil	407.15 ± 2.00	K	NIST
Tboil	407.15 ± 2.00	K	NIST
Tboil	Outlier 388.55 ± 0.40	K	NIST
Tboil	404.15 ± 3.00	K	NIST
Tboil	406.15 ± 2.00	K	NIST
Tboil	407.15 ± 2.00	K	NIST
Tboil	408.15 ± 2.00	K	NIST
Tc	[582.20; 582.58]	K
Tc	582.40	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Tc	582.48	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	582.40 ± 0.50	K	NIST
Tc	582.20 ± 0.80	K	NIST
Tc	582.58	K	NIST
Tc	582.48 ± 0.30	K	NIST
Tfus	208.59	K	Relay (1.0) Calculated Property
Vc	[0.383; 0.383]	m3/kmol
Vc	0.383	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Vc	0.383	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.383	m3/kmol	NIST
Zc	0.2660000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[269.27; 286.20]	J/mol×K	[298.00; 298.15]
Cp,liquid	286.20	J/mol×K	298.00	NIST
Cp,liquid	269.27	J/mol×K	298.15	NIST
η	[0.0015800; 0.0035200]	Pa×s	[303.15; 323.15]
η	0.0035200	Pa×s	303.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
η	0.0023400	Pa×s	313.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
η	0.0015800	Pa×s	323.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
ΔvapH	[46.10; 57.50]	kJ/mol	[298.00; 382.00]
ΔvapH	57.40	kJ/mol	298.00	NIST
ΔvapH	57.50	kJ/mol	300.00	NIST
ΔvapH	46.40	kJ/mol	353.00	NIST
ΔvapH	51.50	kJ/mol	371.00	NIST
ΔvapH	46.10	kJ/mol	382.00	NIST
Pvap	[0.08; 1.36]	kPa	[280.21; 316.48]
Pvap	0.08	kPa	280.21	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.09	kPa	280.41	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.11	kPa	283.54	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.12	kPa	284.32	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.17	kPa	288.55	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.25	kPa	293.36	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.26	kPa	293.48	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.35	kPa	297.37	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.37	kPa	298.18	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.41	kPa	299.62	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.55	kPa	303.49	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.69	kPa	306.58	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.75	kPa	307.60	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	0.92	kPa	310.61	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	1.00	kPa	311.78	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	1.14	kPa	313.79	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
Pvap	1.36	kPa	316.48	Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.95; 348.08]	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			1.04300e+00
Coefficient B			6.13740e-01
Coefficient C			-3.36200e-04
Coefficient D			6.95000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.95	J/mol×K	273.00	Calculated Property
Cp,gas	179.17	J/mol×K	353.78	Calculated Property
Cp,gas	209.96	J/mol×K	434.56	Calculated Property
Cp,gas	237.55	J/mol×K	515.33	Calculated Property
Cp,gas	262.15	J/mol×K	596.11	Calculated Property
Cp,gas	283.99	J/mol×K	676.89	Calculated Property
Cp,gas	303.28	J/mol×K	757.67	Calculated Property
Cp,gas	320.25	J/mol×K	838.44	Calculated Property
Cp,gas	335.11	J/mol×K	919.22	Calculated Property
Cp,gas	348.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[308.83; 430.69]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52054e+01
Coefficient B			-3.58018e+03
Coefficient C			-6.88330e+01
Temperature range, min.			308.83
Temperature range, max.			430.69
Pvap	1.33	kPa	308.83	Calculated Property
Pvap	2.96	kPa	322.37	Calculated Property
Pvap	6.05	kPa	335.91	Calculated Property
Pvap	11.56	kPa	349.45	Calculated Property
Pvap	20.79	kPa	362.99	Calculated Property
Pvap	35.52	kPa	376.53	Calculated Property
Pvap	58.00	kPa	390.07	Calculated Property
Pvap	91.03	kPa	403.61	Calculated Property
Pvap	137.94	kPa	417.15	Calculated Property
Pvap	202.64	kPa	430.69	Calculated Property
Pvap	[0.76; 108.36]	kPa	[298.00; 411.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.87949e+01
Coefficient B			-6.13009e+03
Coefficient C			2.34690e+01
Reference			Hovorka, Lankelma, et al., 1938
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			298.00
Temperature range, max.			411.00
Pvap	0.76	kPa	298.00	Calculated Property
Pvap	1.56	kPa	310.56	Calculated Property
Pvap	3.03	kPa	323.11	Calculated Property
Pvap	5.62	kPa	335.67	Calculated Property
Pvap	10.00	kPa	348.22	Calculated Property
Pvap	17.14	kPa	360.78	Calculated Property
Pvap	28.39	kPa	373.33	Calculated Property
Pvap	45.60	kPa	385.89	Calculated Property
Pvap	71.21	kPa	398.44	Calculated Property
Pvap	108.36	kPa	411.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanol.

Mixtures

• 3-Hexanol + 1-Butanamine

Sources

• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 ChEDL chemicals 1.5.2, from Gude, M.; Teja, A. S. Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols. J. Chem. Eng. Data 1995, 40, 1025-1036.
• 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
• Vapor Pressure and Its Temperature Dependence of 28 Organic Compounds: Cyclic Amines, Cyclic Ethers, and Cyclic and Open Chain Secondary Alcohols
• Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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