Chemical Properties of 1-Pentanol, 4-methyl- (CAS 626-89-1)

InChI

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

InChI Key

PCWGTDULNUVNBN-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CC(C)CCCO

Molecular Weight¹

102.17

CAS

626-89-1

Other Names

• 2-Methyl-5-pentanol
• 4-Methyl-1-pentanol
• 4-Methylpentan-1-ol
• 4-Methylpentanol
• Isohexanol
• Isohexyl alcohol
• Pentanol, 4-methyl-

• 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	0.6047		Relay (1.0) Calculated Property
ΔfG°	-139.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-335.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.86	kJ/mol	Joback Calculated Property
ΔvapH°	60.47	kJ/mol	NIST
IE	10.01	eV	Relay (1.0) Calculated Property
log10WS	[-1.14; -1.14]
log10WS	-1.14		Aq. Solubility Prediction
log10WS	-1.14		Estimated Solubility
logPoct/wat	1.415		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	3484.76	kPa	Joback Calculated Property
Inp	[821.00; 875.00]
Inp	851.00		NIST
Inp	852.60		NIST
Inp	827.00		NIST
Inp	823.00		NIST
Inp	821.00		NIST
Inp	Outlier 875.00		NIST
Inp	839.00		NIST
Inp	840.00		NIST
Inp	866.00		NIST
Inp	868.00		NIST
Inp	827.00		NIST
Inp	836.00		NIST
Inp	838.00		NIST
Inp	838.00		NIST
Inp	860.00		NIST
Inp	839.00		NIST
Inp	846.20		NIST
Inp	838.00		NIST
Inp	847.00		NIST
Inp	851.00		NIST
Inp	866.00		NIST
Inp	838.00		NIST
Inp	837.00		NIST
Inp	827.00		NIST
Inp	821.00		NIST
Inp	827.00		NIST
Inp	845.00		NIST
Inp	827.00		NIST
Inp	838.00		NIST
Inp	821.00		NIST
Inp	833.00		NIST
Inp	821.00		NIST
Inp	Outlier 875.00		NIST
Inp	851.00		NIST
Inp	836.00		NIST
Inp	846.20		NIST
Inp	827.00		NIST
Inp	866.00		NIST
I	[1282.00; 1347.00]
I	1338.00		NIST
I	1338.00		NIST
I	1300.00		NIST
I	1318.00		NIST
I	1320.00		NIST
I	1299.00		NIST
I	1312.00		NIST
I	1299.00		NIST
I	1311.00		NIST
I	1301.00		NIST
I	1301.00		NIST
I	1302.00		NIST
I	1301.00		NIST
I	1328.00		NIST
I	Outlier 1347.00		NIST
I	1310.00		NIST
I	1309.00		NIST
I	1319.00		NIST
I	1314.00		NIST
I	1317.00		NIST
I	1316.00		NIST
I	1324.00		NIST
I	1298.00		NIST
I	Outlier 1282.00		NIST
I	1328.00		NIST
I	1325.00		NIST
I	1322.00		NIST
I	1329.00		NIST
I	1318.00		NIST
I	1312.00		NIST
I	1330.00		NIST
I	1317.00		NIST
I	1316.00		NIST
I	1299.00		NIST
I	1316.00		NIST
I	1301.00		NIST
I	1298.00		NIST
I	Outlier 1284.00		NIST
I	1297.00		NIST
I	1333.00		NIST
I	1318.00		NIST
I	1325.00		NIST
I	1330.00		NIST
I	1301.00		NIST
I	Outlier 1347.00		NIST
I	1338.00		NIST
Tboil	[420.65; 435.70]	K
Tboil	Outlier 435.70	K	NIST
Tboil	424.80	K	NIST
Tboil	425.00	K	NIST
Tboil	425.35 ± 0.50	K	NIST
Tboil	424.75 ± 1.00	K	NIST
Tboil	424.15 ± 2.00	K	NIST
Tboil	424.78 ± 0.20	K	NIST
Tboil	425.15 ± 2.00	K	NIST
Tboil	420.65 ± 3.00	K	NIST
Tboil	420.65 ± 2.00	K	NIST
Tboil	421.65 ± 3.00	K	NIST
Tboil	421.15 ± 2.00	K	NIST
Tboil	425.45 ± 0.50	K	NIST
Tboil	426.15 ± 2.00	K	NIST
Tboil	420.65 ± 3.00	K	NIST
Tboil	421.00 ± 4.00	K	NIST
Tc	[603.50; 603.50]	K
Tc	603.50 ± 0.70	K	NIST
Tc	603.50	K	NIST
Tc	603.50	K	NIST
Tfus	200.43	K	Relay (1.0) Calculated Property
Vc	0.357	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.74; 261.25]	J/mol×K	[428.42; 592.97]
Cp,gas	207.74	J/mol×K	428.42	Joback Calculated Property
Cp,gas	217.54	J/mol×K	455.85	Joback Calculated Property
Cp,gas	226.97	J/mol×K	483.27	Joback Calculated Property
Cp,gas	236.05	J/mol×K	510.70	Joback Calculated Property
Cp,gas	244.78	J/mol×K	538.12	Joback Calculated Property
Cp,gas	253.18	J/mol×K	565.55	Joback Calculated Property
Cp,gas	261.25	J/mol×K	592.97	Joback Calculated Property
η	[0.0002400; 0.2179366]	Pa×s	[203.20; 428.42]
η	0.2179366	Pa×s	203.20	Joback Calculated Property
η	0.0289027	Pa×s	240.74	Joback Calculated Property
η	0.0066108	Pa×s	278.27	Joback Calculated Property
η	0.0021472	Pa×s	315.81	Joback Calculated Property
η	0.0008856	Pa×s	353.35	Joback Calculated Property
η	0.0004330	Pa×s	390.88	Joback Calculated Property
η	0.0002400	Pa×s	428.42	Joback Calculated Property
ΔvapH	[44.46; 63.90]	kJ/mol	[360.50; 425.00]
ΔvapH	46.50	kJ/mol	360.50	NIST
ΔvapH	63.90	kJ/mol	362.50	NIST
ΔvapH	53.00	kJ/mol	392.00	NIST
ΔvapH	51.10	kJ/mol	399.00	NIST
ΔvapH	44.46	kJ/mol	425.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[330.33; 445.83]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46295e+01
Coefficient B			-3.07245e+03
Coefficient C			-1.16098e+02
Temperature range, min.			330.33
Temperature range, max.			445.83
Pvap	1.33	kPa	330.33	Calculated Property
Pvap	3.00	kPa	343.16	Calculated Property
Pvap	6.19	kPa	356.00	Calculated Property
Pvap	11.85	kPa	368.83	Calculated Property
Pvap	21.33	kPa	381.66	Calculated Property
Pvap	36.36	kPa	394.50	Calculated Property
Pvap	59.13	kPa	407.33	Calculated Property
Pvap	92.29	kPa	420.16	Calculated Property
Pvap	138.95	kPa	433.00	Calculated Property
Pvap	202.65	kPa	445.83	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pentanol, 4-methyl-.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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