Chemical Properties of 2-Pentanol, 2-methyl- (CAS 590-36-3)

InChI

InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3

InChI Key

WFRBDWRZVBPBDO-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CCCC(C)(C)O

Molecular Weight¹

102.18

CAS

590-36-3

Other Names

• 1,1-Dimethylbutanol
• 2-Hydroxy-2-methylpentane
• 2-Methyl-2-hydroxypentane
• 2-Methylpentan-2-ol
• 2-methyl-2-pentanol
• Methyl-2 pentanol-2
• UN 2560
• dimethylpropylcarbinol

• 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_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).
• 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	0.5745		Relay (1.0) Calculated Property
ΔfG°	-134.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-356.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.97	kJ/mol	Joback Calculated Property
ΔvapH°	[54.70; 54.82]	kJ/mol
ΔvapH°	54.82	kJ/mol	NIST
ΔvapH°	54.70 ± 0.20	kJ/mol	NIST
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	[-0.49; -0.49]
log10WS	-0.49		Aq. Solubility Prediction
log10WS	-0.49		Estimated Solubility
logPoct/wat	1.557		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	3530.46	kPa	Joback Calculated Property
Inp	[688.80; 735.00]
Inp	Outlier 690.20		NIST
Inp	723.00		NIST
Inp	Outlier 690.90		NIST
Inp	Outlier 692.00		NIST
Inp	722.30		NIST
Inp	723.40		NIST
Inp	735.00		NIST
Inp	722.00		NIST
Inp	707.00		NIST
Inp	717.00		NIST
Inp	Outlier 688.80		NIST
Inp	720.00		NIST
Inp	716.00		NIST
Inp	720.00		NIST
Inp	722.00		NIST
Inp	716.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	717.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	717.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	717.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	726.00		NIST
Inp	704.00		NIST
Inp	720.00		NIST
Inp	718.00		NIST
Inp	720.00		NIST
Inp	726.00		NIST
Inp	724.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	719.00		NIST
Inp	719.00		NIST
Inp	725.00		NIST
Inp	723.00		NIST
Inp	725.00		NIST
Ip	[1079.00; 1114.00]
Ip	1112.00		NIST
Ip	1114.00		NIST
Ip	1079.00		NIST
Ip	1094.00		NIST
Ip	1090.00		NIST
Ip	1087.00		NIST
Ip	1097.00		NIST
Ip	1110.00		NIST
Ip	1101.00		NIST
Ip	1101.00		NIST
Ip	1101.00		NIST
Tboil	[392.65; 397.15]	K
Tboil	394.20	K	NIST
Tboil	394.20	K	NIST
Tboil	393.65 ± 2.00	K	NIST
Tboil	395.00 ± 2.00	K	NIST
Tboil	394.65 ± 2.00	K	NIST
Tboil	394.65 ± 1.00	K	NIST
Tboil	395.15 ± 2.00	K	NIST
Tboil	395.95 ± 1.00	K	NIST
Tboil	395.65 ± 1.00	K	NIST
Tboil	393.15 ± 2.00	K	NIST
Tboil	394.65 ± 2.00	K	NIST
Tboil	394.24 ± 0.20	K	NIST
Tboil	396.65 ± 4.00	K	NIST
Tboil	Outlier 392.65 ± 4.00	K	NIST
Tboil	396.15 ± 2.00	K	NIST
Tboil	395.50 ± 1.00	K	NIST
Tboil	395.45 ± 2.00	K	NIST
Tboil	395.15 ± 1.00	K	NIST
Tboil	397.15 ± 1.00	K	NIST
Tc	[559.50; 559.50]	K
Tc	559.50	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Tc	559.50 ± 0.70	K	NIST
Tc	559.50	K	NIST
Tc	559.50 ± 0.70	K	NIST
Tfus	[170.15; 170.48]	K
Tfus	170.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	170.48	K	Aq. Solubility Prediction
Vc	0.380	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	289.03	J/mol×K	298.15	NIST
η	[0.0014600; 0.0029300]	Pa×s	[303.15; 323.15]
η	0.0029300	Pa×s	303.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
η	0.0020600	Pa×s	313.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
η	0.0014600	Pa×s	323.15	Density and Viscosity Measurement of n-Butylamine with Hexyl Alcohol Isomer Binary Systems
ΔvapH	[39.59; 58.30]	kJ/mol	[313.00; 394.20]
ΔvapH	52.80 ± 0.20	kJ/mol	313.00	NIST
ΔvapH	50.70 ± 0.20	kJ/mol	328.00	NIST
ΔvapH	49.10	kJ/mol	331.00	NIST
ΔvapH	58.30	kJ/mol	342.00	NIST
ΔvapH	51.30	kJ/mol	342.00	NIST
ΔvapH	48.50 ± 0.20	kJ/mol	343.00	NIST
ΔvapH	46.10 ± 0.20	kJ/mol	358.00	NIST
ΔvapH	48.90	kJ/mol	363.50	NIST
ΔvapH	44.40 ± 0.20	kJ/mol	368.00	NIST
ΔvapH	44.20	kJ/mol	368.50	NIST
ΔvapH	39.59	kJ/mol	394.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.81; 349.01]	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			-2.17480e+01
Coefficient B			7.33660e-01
Coefficient C			-5.04800e-04
Coefficient D			1.41900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.81	J/mol×K	273.00	Calculated Property
Cp,gas	180.91	J/mol×K	353.78	Calculated Property
Cp,gas	213.39	J/mol×K	434.56	Calculated Property
Cp,gas	241.69	J/mol×K	515.33	Calculated Property
Cp,gas	266.27	J/mol×K	596.11	Calculated Property
Cp,gas	287.58	J/mol×K	676.89	Calculated Property
Cp,gas	306.06	J/mol×K	757.67	Calculated Property
Cp,gas	322.15	J/mol×K	838.44	Calculated Property
Cp,gas	336.32	J/mol×K	919.22	Calculated Property
Cp,gas	349.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[308.38; 416.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39479e+01
Coefficient B			-2.54898e+03
Coefficient C			-1.21783e+02
Temperature range, min.			308.38
Temperature range, max.			416.93
Pvap	1.33	kPa	308.38	Calculated Property
Pvap	3.06	kPa	320.44	Calculated Property
Pvap	6.37	kPa	332.50	Calculated Property
Pvap	12.26	kPa	344.56	Calculated Property
Pvap	22.06	kPa	356.62	Calculated Property
Pvap	37.49	kPa	368.69	Calculated Property
Pvap	60.63	kPa	380.75	Calculated Property
Pvap	93.96	kPa	392.81	Calculated Property
Pvap	140.27	kPa	404.87	Calculated Property
Pvap	202.66	kPa	416.93	Calculated Property
Pvap	[0.13; 102.37]	kPa	[268.70; 394.30]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61143e+01
Coefficient B			-3.93255e+03
Coefficient C			-5.19130e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			268.70
Temperature range, max.			394.30
Pvap	0.13	kPa	268.70	Calculated Property
Pvap	0.40	kPa	282.66	Calculated Property
Pvap	1.04	kPa	296.61	Calculated Property
Pvap	2.49	kPa	310.57	Calculated Property
Pvap	5.41	kPa	324.52	Calculated Property
Pvap	10.93	kPa	338.48	Calculated Property
Pvap	20.67	kPa	352.43	Calculated Property
Pvap	36.94	kPa	366.39	Calculated Property
Pvap	62.84	kPa	380.34	Calculated Property
Pvap	102.37	kPa	394.30	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[170.15; 394.15]	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			4.85882e-02
Coefficient B			-8.61000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			170.15
Temperature range, max.			394.15
γ	0.03	N/m	170.15	Calculated Property
γ	0.03	N/m	195.04	Calculated Property
γ	0.03	N/m	219.93	Calculated Property
γ	0.03	N/m	244.82	Calculated Property
γ	0.03	N/m	269.71	Calculated Property
γ	0.02	N/m	294.59	Calculated Property
γ	0.02	N/m	319.48	Calculated Property
γ	0.02	N/m	344.37	Calculated Property
γ	0.02	N/m	369.26	Calculated Property
γ	0.01	N/m	394.15	Calculated Property

Similar Compounds

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

Mixtures

• 2-Pentanol, 2-methyl- + 1-Butanamine

Sources

• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Measurement of activity coefficients at infinite dilution of organic solutes in the ionic liquid 1-hexyl-1,4-diaza[2.2.2]bicyclooctanium bis(trifluoromethylsulfonyl)imide using gas-liquid chromatography
• 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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