Chemical Properties of 1-Hexanol, 3-methyl- (CAS 13231-81-7)

InChI

InChI=1S/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3

InChI Key

YGZVAQICDGBHMD-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCC(C)CCO

Molecular Weight¹

116.20

CAS

13231-81-7

Other Names

• 3-Methyl-1-hexanol
• 3-Methylhexan-1-ol
• 3-Methylhexanol

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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.
• 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	0.6130		Relay (1.0) Calculated Property
ΔfG°	-131.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-358.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.45	kJ/mol	Joback Calculated Property
ΔvapH°	62.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	Relay (1.0) Calculated Property
log10WS	-1.79		Relay (1.0) Calculated Property
logPoct/wat	1.805		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3121.00	kPa	Joback Calculated Property
Inp	[895.00; 895.00]
Inp	895.00		NIST
Inp	895.00		NIST
Ip	[1413.00; 1413.00]
Ip	1413.00		NIST
Ip	1413.00		NIST
Ip	1413.00		NIST
Tboil	[445.35; 445.35]	K
Tboil	445.35 ± 0.50	K	NIST
Tboil	445.35 ± 0.30	K	NIST
Tc	626.01	K	Relay (1.0) Calculated Property
Tfus	190.25	K	Relay (1.0) Calculated Property
Vc	0.405	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.17; 399.67]	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			1.34000e-01
Coefficient B			7.08740e-01
Coefficient C			-3.90600e-04
Coefficient D			8.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.17	J/mol×K	273.00	Calculated Property
Cp,gas	205.59	J/mol×K	353.78	Calculated Property
Cp,gas	241.04	J/mol×K	434.56	Calculated Property
Cp,gas	272.78	J/mol×K	515.33	Calculated Property
Cp,gas	301.07	J/mol×K	596.11	Calculated Property
Cp,gas	326.15	J/mol×K	676.89	Calculated Property
Cp,gas	348.30	J/mol×K	757.67	Calculated Property
Cp,gas	367.76	J/mol×K	838.44	Calculated Property
Cp,gas	384.80	J/mol×K	919.22	Calculated Property
Cp,gas	399.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1594974; 0.0002693]	Pa×s	[214.47; 430.73]	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			-1.45507e+01
Coefficient B			2.72697e+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.			214.47
Temperature range, max.			430.73
η	0.1594974	Pa×s	214.47	Calculated Property
η	0.0442993	Pa×s	238.50	Calculated Property
η	0.0155556	Pa×s	262.53	Calculated Property
η	0.0065103	Pa×s	286.56	Calculated Property
η	0.0031178	Pa×s	310.59	Calculated Property
η	0.0016597	Pa×s	334.62	Calculated Property
η	0.0009614	Pa×s	358.65	Calculated Property
η	0.0005964	Pa×s	382.68	Calculated Property
η	0.0003915	Pa×s	406.70	Calculated Property
η	0.0002693	Pa×s	430.73	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[348.10; 468.94]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50588e+01
Coefficient B			-3.46319e+03
Coefficient C			-1.13641e+02
Temperature range, min.			348.10
Temperature range, max.			468.94
Pvap	1.33	kPa	348.10	Calculated Property
Pvap	2.97	kPa	361.53	Calculated Property
Pvap	6.08	kPa	374.95	Calculated Property
Pvap	11.63	kPa	388.38	Calculated Property
Pvap	20.92	kPa	401.81	Calculated Property
Pvap	35.72	kPa	415.23	Calculated Property
Pvap	58.28	kPa	428.66	Calculated Property
Pvap	91.34	kPa	442.09	Calculated Property
Pvap	138.20	kPa	455.51	Calculated Property
Pvap	202.66	kPa	468.94	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexanol, 3-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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