Chemical Properties of 1-Pentanol, 3-methyl- (CAS 589-35-5)

InChI

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

InChI Key

IWTBVKIGCDZRPL-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CCC(C)CCO

Molecular Weight¹

102.18

CAS

589-35-5

Other Names

• 2-Ethyl-4-butanol
• 3-Ethyl-1-butanol
• 3-Methylpentan-1-ol
• 3-Methylpentanol
• 3-methyl-1-pentanol
• 3-methylpentyl alcohol

• 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 : 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	0.5854		Relay (1.0) Calculated Property
ΔfG°	-139.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-341.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.86	kJ/mol	Joback Calculated Property
ΔvapH°	61.70 ± 0.30	kJ/mol	NIST
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-1.16		Relay (1.0) Calculated Property
logPoct/wat	1.415		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	3484.76	kPa	Joback Calculated Property
Inp	[807.00; 858.00]
Inp	854.40		NIST
Inp	855.20		NIST
Inp	Outlier 807.00		NIST
Inp	818.00		NIST
Inp	843.00		NIST
Inp	826.00		NIST
Inp	848.00		NIST
Inp	833.00		NIST
Inp	850.00		NIST
Inp	854.50		NIST
Inp	812.00		NIST
Inp	852.00		NIST
Inp	825.00		NIST
Inp	850.00		NIST
Inp	833.00		NIST
Inp	858.00		NIST
Inp	829.00		NIST
Inp	852.00		NIST
Inp	829.00		NIST
Inp	825.00		NIST
Inp	852.00		NIST
Inp	829.00		NIST
Inp	829.00		NIST
Inp	833.00		NIST
Inp	825.00		NIST
Inp	848.00		NIST
I	[1297.00; 1353.00]
I	1344.00		NIST
I	1344.00		NIST
I	1334.00		NIST
I	1334.00		NIST
I	1331.00		NIST
I	1334.00		NIST
I	1328.00		NIST
I	1323.00		NIST
I	1325.00		NIST
I	1313.00		NIST
I	1313.00		NIST
I	1314.00		NIST
I	1313.00		NIST
I	1341.00		NIST
I	1322.00		NIST
I	1332.00		NIST
I	1318.00		NIST
I	1309.00		NIST
I	1325.00		NIST
I	1314.00		NIST
I	1338.00		NIST
I	Outlier 1297.00		NIST
I	1327.00		NIST
I	1341.00		NIST
I	1320.00		NIST
I	1343.00		NIST
I	1353.00		NIST
I	1330.00		NIST
I	1323.00		NIST
I	1343.00		NIST
I	1329.00		NIST
I	1323.00		NIST
I	1345.00		NIST
I	1320.00		NIST
I	1343.00		NIST
I	1344.00		NIST
Tboil	[404.50; 428.15]	K
Tboil	424.70	K	NIST
Tboil	424.50 ± 0.50	K	NIST
Tboil	425.65 ± 2.00	K	NIST
Tboil	426.15 ± 1.00	K	NIST
Tboil	425.15 ± 2.00	K	NIST
Tboil	424.75 ± 2.00	K	NIST
Tboil	425.55 ± 1.00	K	NIST
Tboil	428.15 ± 2.00	K	NIST
Tboil	425.59 ± 0.20	K	NIST
Tboil	425.65 ± 3.00	K	NIST
Tboil	424.65 ± 2.00	K	NIST
Tboil	Outlier 404.50 ± 0.50	K	NIST
Tboil	427.05 ± 0.50	K	NIST
Tboil	426.15 ± 2.00	K	NIST
Tboil	425.65 ± 3.00	K	NIST
Tc	607.70	K	Relay (1.0) Calculated Property
Tfus	177.22	K	Relay (1.0) Calculated Property
Vc	0.350	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.20; 59.70]	kJ/mol	[360.50; 377.50]
ΔvapH	47.20	kJ/mol	360.50	NIST
ΔvapH	59.70	kJ/mol	362.50	NIST
ΔvapH	54.80	kJ/mol	377.50	NIST

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
η	[0.2179366; 0.0002915]	Pa×s	[203.20; 415.27]	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			-1.44803e+01
Coefficient B			2.63281e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			203.20
Temperature range, max.			415.27
η	0.2179366	Pa×s	203.20	Calculated Property
η	0.0567028	Pa×s	226.76	Calculated Property
η	0.0190091	Pa×s	250.33	Calculated Property
η	0.0076911	Pa×s	273.89	Calculated Property
η	0.0035915	Pa×s	297.46	Calculated Property
η	0.0018755	Pa×s	321.02	Calculated Property
η	0.0010704	Pa×s	344.58	Calculated Property
η	0.0006564	Pa×s	368.15	Calculated Property
η	0.0004269	Pa×s	391.71	Calculated Property
η	0.0002915	Pa×s	415.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[329.02; 449.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45819e+01
Coefficient B			-3.18931e+03
Coefficient C			-1.05903e+02
Temperature range, min.			329.02
Temperature range, max.			449.93
Pvap	1.33	kPa	329.02	Calculated Property
Pvap	3.00	kPa	342.45	Calculated Property
Pvap	6.20	kPa	355.89	Calculated Property
Pvap	11.88	kPa	369.32	Calculated Property
Pvap	21.37	kPa	382.76	Calculated Property
Pvap	36.42	kPa	396.19	Calculated Property
Pvap	59.22	kPa	409.63	Calculated Property
Pvap	92.39	kPa	423.06	Calculated Property
Pvap	139.02	kPa	436.50	Calculated Property
Pvap	202.63	kPa	449.93	Calculated Property

Similar Compounds

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

Mixtures

• 1-Pentanol, 3-methyl- + Water
• 1-Pentanol, 3-methyl- + 1-Octanol + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Benchmarks for the fifth industrial fluid properties simulation challenge
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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