Chemical Properties of 3-Hexanol, 2-methyl- (CAS 617-29-8)

InChI

InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3

InChI Key

RGRUUTLDBCWYBL-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCC(O)C(C)C

Molecular Weight¹

116.20

CAS

617-29-8

Other Names

• 1-Isopropyl-1-butanol
• 2-Methylhexan-3-ol
• 2-methyl-3-hexanol
• 5-Methyl-4-hexanol

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5693		Relay (1.0) Calculated Property
ΔfG°	-133.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-356.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.93	kJ/mol	Joback Calculated Property
ΔvapH°	58.60	kJ/mol	Relay (1.0) Calculated Property
IE	9.87	eV	Relay (1.0) Calculated Property
log10WS	-1.32		Relay (1.0) Calculated Property
logPoct/wat	1.803		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3149.09	kPa	Joback Calculated Property
Inp	[852.00; 858.00]
Inp	858.00		NIST
Inp	852.00		NIST
Inp	854.00		NIST
Inp	858.00		NIST
Inp	858.00		NIST
Inp	858.00		NIST
Inp	858.00		NIST
Inp	853.00		NIST
Inp	858.00		NIST
Tboil	[413.90; 427.15]	K
Tboil	413.90 ± 2.00	K	NIST
Tboil	417.00 ± 3.00	K	NIST
Tboil	418.65 ± 3.00	K	NIST
Tboil	414.65 ± 3.00	K	NIST
Tboil	Outlier 427.15 ± 5.00	K	NIST
Tboil	414.65 ± 3.00	K	NIST
Tc	593.64	K	Relay (1.0) Calculated Property
Tfus	233.41	K	Relay (1.0) Calculated Property
Vc	0.428	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[270.20; 375.80]	J/mol×K	[261.93; 382.85]
Cp,liquid	270.50	J/mol×K	261.93	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	270.20	J/mol×K	262.30	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	273.80	J/mol×K	265.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	274.50	J/mol×K	265.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	280.80	J/mol×K	270.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	281.30	J/mol×K	270.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	288.30	J/mol×K	275.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	288.80	J/mol×K	275.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	295.90	J/mol×K	280.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	296.40	J/mol×K	280.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	303.70	J/mol×K	285.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	304.20	J/mol×K	285.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	311.90	J/mol×K	290.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	312.50	J/mol×K	290.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	319.90	J/mol×K	295.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	320.60	J/mol×K	295.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	327.40	J/mol×K	300.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	328.40	J/mol×K	300.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	334.80	J/mol×K	305.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	335.60	J/mol×K	305.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	341.80	J/mol×K	310.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	342.60	J/mol×K	310.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	348.60	J/mol×K	315.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	349.10	J/mol×K	315.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	353.90	J/mol×K	320.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	354.60	J/mol×K	320.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	358.70	J/mol×K	325.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	359.50	J/mol×K	325.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	362.80	J/mol×K	330.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	363.70	J/mol×K	330.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	366.10	J/mol×K	335.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	367.20	J/mol×K	335.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	368.40	J/mol×K	340.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	369.60	J/mol×K	340.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	370.50	J/mol×K	345.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	371.70	J/mol×K	345.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	372.50	J/mol×K	350.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	373.70	J/mol×K	350.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	373.90	J/mol×K	355.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	375.10	J/mol×K	355.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	374.50	J/mol×K	360.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	375.70	J/mol×K	360.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	374.60	J/mol×K	365.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	375.80	J/mol×K	365.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	374.20	J/mol×K	370.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	375.30	J/mol×K	370.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	373.10	J/mol×K	375.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	374.20	J/mol×K	375.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	371.60	J/mol×K	380.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	372.30	J/mol×K	380.00	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	370.50	J/mol×K	382.83	Calorimetric and FTIR study of selected aliphatic heptanols
Cp,liquid	370.80	J/mol×K	382.85	Calorimetric and FTIR study of selected aliphatic heptanols
ΔvapH	55.70	kJ/mol	371.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.85; 400.21]	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			-1.54800e+00
Coefficient B			7.14660e-01
Coefficient C			-3.93800e-04
Coefficient D			8.09000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.85	J/mol×K	273.00	Calculated Property
Cp,gas	205.58	J/mol×K	353.78	Calculated Property
Cp,gas	241.29	J/mol×K	434.56	Calculated Property
Cp,gas	273.23	J/mol×K	515.33	Calculated Property
Cp,gas	301.67	J/mol×K	596.11	Calculated Property
Cp,gas	326.86	J/mol×K	676.89	Calculated Property
Cp,gas	349.05	J/mol×K	757.67	Calculated Property
Cp,gas	368.50	J/mol×K	838.44	Calculated Property
Cp,gas	385.47	J/mol×K	919.22	Calculated Property
Cp,gas	400.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.4386858; 0.0002493]	Pa×s	[199.47; 432.83]	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			-1.46847e+01
Coefficient B			2.76479e+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.			199.47
Temperature range, max.			432.83
η	0.4386858	Pa×s	199.47	Calculated Property
η	0.0890612	Pa×s	225.40	Calculated Property
η	0.0251248	Pa×s	251.33	Calculated Property
η	0.0089807	Pa×s	277.26	Calculated Property
η	0.0038277	Pa×s	303.18	Calculated Property
η	0.0018661	Pa×s	329.11	Calculated Property
η	0.0010104	Pa×s	355.04	Calculated Property
η	0.0005947	Pa×s	380.97	Calculated Property
η	0.0003745	Pa×s	406.90	Calculated Property
η	0.0002493	Pa×s	432.83	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[323.03; 440.74]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54383e+01
Coefficient B			-3.59470e+03
Coefficient C			-8.57700e+01
Temperature range, min.			323.03
Temperature range, max.			440.74
Pvap	1.33	kPa	323.03	Calculated Property
Pvap	2.94	kPa	336.11	Calculated Property
Pvap	6.00	kPa	349.19	Calculated Property
Pvap	11.44	kPa	362.27	Calculated Property
Pvap	20.59	kPa	375.35	Calculated Property
Pvap	35.20	kPa	388.42	Calculated Property
Pvap	57.57	kPa	401.50	Calculated Property
Pvap	90.55	kPa	414.58	Calculated Property
Pvap	137.56	kPa	427.66	Calculated Property
Pvap	202.65	kPa	440.74	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexanol, 2-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Calorimetric and FTIR study of selected aliphatic heptanols
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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