Chemical Properties of 2-Pentanol, 4-methyl- (CAS 108-11-2)

InChI

InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

InChI Key

WVYWICLMDOOCFB-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CC(C)CC(C)O

Molecular Weight¹

102.17

CAS

108-11-2

Other Names

• (.+/-.)-4-Methyl-2-pentanol
• 1,3-Dimethyl-1-butanol
• 1,3-Dimethylbutanol
• 2-Methyl-4-Pentanol
• 3-MIC
• 4-Methyl-2-amyl alcohol
• 4-Methyl-2-pentyl alcohol
• 4-Methylpentan-2-ol
• 4-Methylpentanol-2
• 4-Metilpentan-2-olo
• 4-Pentanol, 2-methyl-
• 4-methyl-2-pentanol
• Alcool methyl amylique
• Isobutylmethylcarbinol
• Isobutylmethylmethanol
• MAOH
• MIBC
• MIC
• Methyl amyl alcohol
• Methyl-isobutylkarbinol
• Metilamil alcohol
• NSC 9384
• UN 2053
• dl-Methylisobutylcarbinol
• methylisobutylcarbinol

• 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).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• I_p : 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	0.5723		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tflash,cc	314.15	K	NCMS SOLV-DB
ΔfG°	-142.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-344.10 ± 2.10	kJ/mol	NIST
ΔfH°liquid	-394.70 ± 0.75	kJ/mol	NIST
ΔfusH°	8.34	kJ/mol	Joback Calculated Property
ΔvapH°	[57.30; 58.70]	kJ/mol
ΔvapH°	58.70	kJ/mol	NCMS SOLV-DB
ΔvapH°	57.30 ± 0.30	kJ/mol	NIST
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	[-0.80; -0.80]
log10WS	-0.80		Aq. Solubility Prediction
log10WS	-0.80		Estimated Solubility
logPoct/wat	1.680		NCMS SOLV-DB
McVol	101.270	ml/mol	McGowan Calculated Property
NFPA Fire	2		NCMS SOLV-DB
NFPA Health	2		NCMS SOLV-DB
NFPA Safety	0		NCMS SOLV-DB
Pc	3649.73	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[729.00; 790.00]
Inp	774.40		NIST
Inp	775.50		NIST
Inp	729.00		NIST
Inp	736.00		NIST
Inp	758.00		NIST
Inp	760.00		NIST
Inp	759.40		NIST
Inp	757.00		NIST
Inp	758.00		NIST
Inp	737.00		NIST
Inp	737.00		NIST
Inp	758.00		NIST
Inp	744.00		NIST
Inp	Outlier 790.00		NIST
Inp	748.00		NIST
Inp	758.00		NIST
Inp	744.00		NIST
Inp	744.00		NIST
Inp	756.00		NIST
Inp	758.00		NIST
Inp	744.00		NIST
Ip	[1163.00; 1204.00]
Ip	Outlier 1203.00		NIST
Ip	Outlier 1204.00		NIST
Ip	1167.00		NIST
Ip	1173.00		NIST
Ip	1171.00		NIST
Ip	1172.00		NIST
Ip	1167.00		NIST
Ip	1170.00		NIST
Ip	1168.00		NIST
Ip	1168.00		NIST
Ip	1168.00		NIST
Ip	1173.00		NIST
Ip	1163.00		NIST
Ip	1163.00		NIST
Ip	1163.00		NIST
Ip	1165.00		NIST
Ip	1165.00		NIST
Ip	1181.00		NIST
Ip	1167.00		NIST
Tboil	[401.65; 422.05]	K
Tboil	404.80	K	KDB
Tboil	404.85	K	NCMS SOLV-DB
Tboil	406.20	K	NIST
Tboil	404.95	K	NIST
Tboil	403.90 ± 2.00	K	NIST
Tboil	402.15 ± 3.00	K	NIST
Tboil	404.95	K	NIST
Tboil	404.40 ± 1.00	K	NIST
Tboil	404.15 ± 2.00	K	NIST
Tboil	405.15 ± 2.00	K	NIST
Tboil	403.65 ± 1.50	K	NIST
Tboil	405.15 ± 1.00	K	NIST
Tboil	403.15 ± 2.00	K	NIST
Tboil	404.75 ± 1.00	K	NIST
Tboil	403.90 ± 1.00	K	NIST
Tboil	404.90 ± 1.00	K	NIST
Tboil	406.15 ± 2.00	K	NIST
Tboil	403.65 ± 3.00	K	NIST
Tboil	402.65 ± 3.00	K	NIST
Tboil	402.15 ± 3.00	K	NIST
Tboil	409.15 ± 3.00	K	NIST
Tboil	404.85 ± 1.00	K	NIST
Tboil	404.75 ± 1.00	K	NIST
Tboil	408.15 ± 3.00	K	NIST
Tboil	403.15 ± 2.00	K	NIST
Tboil	402.15 ± 3.00	K	NIST
Tboil	Outlier 422.05	K	NIST
Tboil	410.15 ± 4.00	K	NIST
Tboil	403.15 ± 4.00	K	NIST
Tboil	403.15 ± 2.00	K	NIST
Tboil	405.00 ± 0.10	K	NIST
Tboil	404.97 ± 0.20	K	NIST
Tboil	404.15 ± 2.00	K	NIST
Tboil	403.65 ± 2.00	K	NIST
Tboil	403.65 ± 2.00	K	NIST
Tboil	401.65 ± 5.00	K	NIST
Tboil	403.65 ± 2.00	K	NIST
Tboil	407.00 ± 8.00	K	NIST
Tboil	409.15 ± 3.00	K	NIST
Tc	[574.40; 574.40]	K
Tc	574.40	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Tc	574.40	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	574.40	K	KDB
Tc	574.40 ± 0.50	K	NIST
Tc	574.40 ± 0.50	K	NIST
Tfus	[183.00; 183.15]	K
Tfus	183.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	183.00	K	KDB
Tfus	183.15	K	NCMS SOLV-DB
Vc	0.380	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	[272.34; 273.01]	J/mol×K	[298.15; 298.15]
Cp,liquid	272.34	J/mol×K	298.15	NIST
Cp,liquid	273.01	J/mol×K	298.15	NIST
η	[0.0015500; 0.0040740]	Pa×s	[298.15; 323.15]
η	0.0040740	Pa×s	298.15	NCMS SOLV-DB
η	0.0032300	Pa×s	303.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
η	0.0022400	Pa×s	313.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
η	0.0015500	Pa×s	323.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
ΔvapH	[45.60; 59.60]	kJ/mol	[267.50; 378.50]
ΔvapH	59.60	kJ/mol	267.50	NIST
ΔvapH	49.60	kJ/mol	349.50	NIST
ΔvapH	45.60	kJ/mol	350.50	NIST
ΔvapH	47.30	kJ/mol	378.50	NIST
Pvap	0.71	kPa	298.15	NCMS SOLV-DB
n0	[1.41000; 1.41010]		[298.15; 298.20]
n0	1.41000		298.15	NCMS SOLV-DB
n0	1.41010		298.20	Experimental and modeling study of liquid phase equilibria for (water + phosphoric acid + sec-alcohols) systems
γ	0.02	N/m	298.15	NCMS SOLV-DB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.64; 348.62]	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			-6.39000e-01
Coefficient B			6.19660e-01
Coefficient C			-3.39400e-04
Coefficient D			6.90000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.64	J/mol×K	273.00	Calculated Property
Cp,gas	179.16	J/mol×K	353.78	Calculated Property
Cp,gas	210.21	J/mol×K	434.56	Calculated Property
Cp,gas	238.00	J/mol×K	515.33	Calculated Property
Cp,gas	262.76	J/mol×K	596.11	Calculated Property
Cp,gas	284.70	J/mol×K	676.89	Calculated Property
Cp,gas	304.03	J/mol×K	757.67	Calculated Property
Cp,gas	320.99	J/mol×K	838.44	Calculated Property
Cp,gas	335.78	J/mol×K	919.22	Calculated Property
Cp,gas	348.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[305.24; 428.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53762e+01
Coefficient B			-3.73911e+03
Coefficient C			-5.74310e+01
Temperature range, min.			305.24
Temperature range, max.			428.94
Pvap	1.33	kPa	305.24	Calculated Property
Pvap	2.95	kPa	318.98	Calculated Property
Pvap	6.01	kPa	332.73	Calculated Property
Pvap	11.47	kPa	346.47	Calculated Property
Pvap	20.64	kPa	360.22	Calculated Property
Pvap	35.29	kPa	373.96	Calculated Property
Pvap	57.69	kPa	387.71	Calculated Property
Pvap	90.68	kPa	401.45	Calculated Property
Pvap	137.68	kPa	415.20	Calculated Property
Pvap	202.67	kPa	428.94	Calculated Property
Pvap	[5.39e-07; 3497.19]	kPa	[183.00; 574.40]	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			1.02379e+02
Coefficient B			-9.41712e+03
Coefficient C			-1.25868e+01
Coefficient D			6.49625e-06
Coefficient E			0.00000e+00
Temperature range, min.			183.00
Temperature range, max.			574.40
Pvap	5.39e-07	kPa	183.00	Calculated Property
Pvap	8.08e-04	kPa	226.49	Calculated Property
Pvap	0.08	kPa	269.98	Calculated Property
Pvap	1.88	kPa	313.47	Calculated Property
Pvap	17.20	kPa	356.96	Calculated Property
Pvap	87.95	kPa	400.44	Calculated Property
Pvap	305.34	kPa	443.93	Calculated Property
Pvap	813.13	kPa	487.42	Calculated Property
Pvap	1799.87	kPa	530.91	Calculated Property
Pvap	3497.19	kPa	574.40	Calculated Property
Pvap	[0.97; 106.40]	kPa	[298.00; 406.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			2.20436e+01
Coefficient B			-8.82165e+03
Coefficient C			1.01679e+02
Reference			Hovorka, Lankelma, et al., 1938
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			298.00
Temperature range, max.			406.00
Pvap	0.97	kPa	298.00	Calculated Property
Pvap	1.85	kPa	310.00	Calculated Property
Pvap	3.39	kPa	322.00	Calculated Property
Pvap	6.02	kPa	334.00	Calculated Property
Pvap	10.36	kPa	346.00	Calculated Property
Pvap	17.34	kPa	358.00	Calculated Property
Pvap	28.25	kPa	370.00	Calculated Property
Pvap	44.92	kPa	382.00	Calculated Property
Pvap	69.86	kPa	394.00	Calculated Property
Pvap	106.40	kPa	406.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[183.15; 395.15]	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			4.70956e-02
Coefficient B			-8.21000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			183.15
Temperature range, max.			395.15
γ	0.03	N/m	183.15	Calculated Property
γ	0.03	N/m	206.71	Calculated Property
γ	0.03	N/m	230.26	Calculated Property
γ	0.03	N/m	253.82	Calculated Property
γ	0.02	N/m	277.37	Calculated Property
γ	0.02	N/m	300.93	Calculated Property
γ	0.02	N/m	324.48	Calculated Property
γ	0.02	N/m	348.04	Calculated Property
γ	0.02	N/m	371.59	Calculated Property
γ	0.01	N/m	395.15	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanol, 4-methyl-.

Mixtures

• 2-Propyn-1-ol + 2-Pentanol, 4-methyl- + Water
• 2-Pentanol, 4-methyl- + Water
• Furfural + 2-Pentanol, 4-methyl- + Water
• 2-Pentanol, 4-methyl- + Water + Phosphoric Acid
• 1-Butanamine + 2-Pentanol, 4-methyl-
• 2-Pentanol, 4-methyl- + Methane, dimethoxy- + Water
• 2-Pentanol, 4-methyl- + Ethanol, 2,2'-oxybis- + Water
• Cyclohexanol + 2-Pentanol, 4-methyl- + Water
• 2-Pentanol, 4-methyl- + N,N-Dimethylacetamide + Water
• Anthracene + 2-Pentanol, 4-methyl-
• Acetonitrile + Anthracene + 2-Pentanol, 4-methyl-
• 2-Pentanol, 4-methyl- + 2,3-Butanediol + Water
• 2,3-Butanediol, [S-(R*,R*)]- + 2-Pentanol, 4-methyl- + Water
• 2-Pentanol, 4-methyl- + Cyclohexanone + Water

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 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.
• 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)
• Liquid-liquid equilibria for the extraction of furfural from aqueous solution using different solvents
• Liquid-liquid equilibrium study for ternary systems of water + propargyl alcohol + solvents at 308.2 K: Measurement and thermodynamic modelling
• Experimental and modeling study of liquid phase equilibria for (water + phosphoric acid + sec-alcohols) systems
• Liquid Liquid Equilibria for the Ternary Systems of Water + Butane-2,3-diol + 2-Methylbutan-1-ol, 2-Ethylbutan-1-ol, and 4-Methylpentan-2-ol at 298.15 and 308.15 K
• Measurement and Thermodynamic Modeling of Ternary (Liquid + Liquid) Equilibrium for Extraction of N,N-Dimethylacetamide from Aqueous Solution with Different Solvents
• Liquid-Liquid Equilibrium in the Ternary Systems Water + Cyclohexanone + Benzene or Methyl Isobutyl Carbinol at 303.15 and 323.15 K: Experimental Data and Correlation
• Liquid-Liquid Equilibria for the Ternary Systems Water + Cyclohexanol + Methyl Isobutyl Carbinol and Water + Cyclohexanol + Methyl Isobutyl Ketone at Different Temperatures
• Measurement and Thermodynamic Models for Ternary Liquid-Liquid Equilibrium Systems {Water + Polyoxymethylene Dimethyl Ethers +4-Methyl-2-pentanol} at Different Temperatures
• Liquid-Liquid Equilibrium Measurements for the Ternary System of Water/2,3-Butanediol/4-Methyl-2-pentanol at Various Temperatures
• Solubility in Binary Solvent Mixtures: Anthracene Dissolved in Alcohol + Acetonitrile Mixtures at 298.2 K
• Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• NCMS SOLV-DB
• The Yaws Handbook of Vapor Pressure

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