Chemical Properties of 3-Pentanol, 3-methyl- (CAS 77-74-7)

InChI

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

InChI Key

FRDAATYAJDYRNW-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CCC(C)(O)CC

Molecular Weight¹

102.17

CAS

77-74-7

Other Names

• 2-ethyl-2-butanol
• 3-Methyl-pentanol-(3)
• 3-Methylpentan-3-ol
• 3-hydroxy-3-methylpentane
• 3-methyl-3-pentanol
• 3-methyl-3-pentyl alcohol
• Methyl-3 pentanol-3
• Methyldiaethylcarbinol
• Methyldiethylcarbinol

• 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_fH°_liquid : Liquid phase 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.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.5061		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	-134.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-348.30 ± 1.20	kJ/mol	NIST
ΔfH°liquid	-404.90 ± 0.88	kJ/mol	NIST
ΔfusH°	7.97	kJ/mol	Joback Calculated Property
ΔvapH°	[55.70; 56.70]	kJ/mol
ΔvapH°	55.70 ± 0.30	kJ/mol	NIST
ΔvapH°	56.65 ± 0.84	kJ/mol	NIST
ΔvapH°	56.60	kJ/mol	NIST
ΔvapH°	56.70 ± 0.80	kJ/mol	NIST
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	[-0.38; -0.36]
log10WS	-0.38		Aq. Solubility Prediction
log10WS	-0.36		Estimated Solubility
logPoct/wat	1.557		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	[3520.00; 3520.00]	kPa
Pc	3520.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Pc	3520.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3520.00 ± 20.00	kPa	NIST
Pc	3520.00 ± 50.00	kPa	NIST
Inp	[733.40; 757.00]
Inp	733.40		NIST
Inp	733.90		NIST
Inp	737.00		NIST
Inp	749.00		NIST
Inp	755.90		NIST
Inp	757.00		NIST
Inp	757.00		NIST
Inp	757.00		NIST
Ip	[1080.00; 1119.00]
Ip	1115.00		NIST
Ip	1112.00		NIST
Ip	1108.00		NIST
Ip	1119.00		NIST
Ip	1080.00		NIST
Ip	1080.00		NIST
Ip	1080.00		NIST
Tboil	[374.65; 406.65]	K
Tboil	395.60	K	NIST
Tboil	Outlier 374.65 ± 5.00	K	NIST
Tboil	393.40 ± 2.00	K	NIST
Tboil	394.15 ± 2.00	K	NIST
Tboil	396.20 ± 1.00	K	NIST
Tboil	395.15 ± 2.00	K	NIST
Tboil	394.40 ± 2.00	K	NIST
Tboil	394.65 ± 2.00	K	NIST
Tboil	394.05 ± 1.00	K	NIST
Tboil	395.65 ± 2.00	K	NIST
Tboil	395.55 ± 0.50	K	NIST
Tboil	394.15 ± 2.00	K	NIST
Tboil	395.15 ± 4.00	K	NIST
Tboil	394.55 ± 2.00	K	NIST
Tboil	395.85 ± 0.50	K	NIST
Tboil	394.15 ± 2.00	K	NIST
Tboil	Outlier 406.65 ± 5.00	K	NIST
Tboil	396.15 ± 2.00	K	NIST
Tboil	396.05 ± 0.70	K	NIST
Tboil	395.15 ± 2.00	K	NIST
Tboil	396.15 ± 2.00	K	NIST
Tboil	394.00 ± 2.00	K	NIST
Tboil	395.65 ± 2.00	K	NIST
Tboil	395.40 ± 3.00	K	NIST
Tc	[575.60; 575.60]	K
Tc	575.60	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value
Tc	575.60	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	575.60 ± 0.60	K	NIST
Tc	575.60 ± 0.80	K	NIST
Tfus	[249.35; 249.55]	K
Tfus	249.35	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	249.35	K	Aq. Solubility Prediction
Tfus	249.55 ± 0.20	K	NIST
Vc	0.380	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[293.38; 302.25]	J/mol×K	[298.15; 298.15]
Cp,liquid	302.25	J/mol×K	298.15	NIST
Cp,liquid	293.83	J/mol×K	298.15	NIST
Cp,liquid	293.38	J/mol×K	298.15	NIST
ΔvapH	[40.10; 46.40]	kJ/mol	[345.50; 367.00]
ΔvapH	42.10	kJ/mol	345.50	NIST
ΔvapH	40.10	kJ/mol	359.50	NIST
ΔvapH	46.40	kJ/mol	367.00	NIST

Datasets

Speed of sound, m/s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Speed of sound, m/s - Liquid
303.15	100.00	1230.7
303.15	10000.00	1290.1
303.15	20000.00	1344.9
303.15	30000.00	1396.1
303.15	40000.00	1443.3
303.15	50000.00	1487.1
303.15	60000.00	1529.7
303.15	70000.00	1568.8
303.15	80000.00	1606.2
303.15	90000.00	1641.7
303.15	100000.00	1675.9
313.15	100.00	1192.7
313.15	10000.00	1254.9
313.15	20000.00	1311.8
313.15	30000.00	1365.0
313.15	40000.00	1412.6
313.15	50000.00	1457.9
313.15	60000.00	1500.4
313.15	70000.00	1540.7
313.15	80000.00	1578.9
313.15	90000.00	1615.0
313.15	100000.00	1650.0
323.15	100.00	1154.4
323.15	10000.00	1219.2
323.15	20000.00	1278.7
323.15	30000.00	1332.4
323.15	40000.00	1382.1
323.15	50000.00	1428.9
323.15	60000.00	1472.8
323.15	70000.00	1513.6
323.15	80000.00	1552.8
323.15	90000.00	1589.9
323.15	100000.00	1624.9
333.15	100.00	1115.7
333.15	10000.00	1183.6
333.15	20000.00	1245.0
333.15	30000.00	1300.4
333.15	40000.00	1351.9
333.15	50000.00	1399.7
333.15	60000.00	1444.4
333.15	70000.00	1486.1
333.15	80000.00	1525.6
333.15	90000.00	1563.8
333.15	100000.00	1599.9
343.15	100.00	1077.3
343.15	10000.00	1148.0
343.15	20000.00	1211.1
343.15	30000.00	1268.5
343.15	40000.00	1321.7
343.15	50000.00	1370.5
343.15	60000.00	1416.0
343.15	70000.00	1458.4
343.15	80000.00	1499.4
343.15	90000.00	1537.9
343.15	100000.00	1574.6
353.15	100.00	1037.7
353.15	10000.00	1111.6
353.15	20000.00	1177.7
353.15	30000.00	1236.9
353.15	40000.00	1291.4
353.15	50000.00	1342.1
353.15	60000.00	1387.8
353.15	70000.00	1431.2
353.15	80000.00	1472.7
353.15	90000.00	1511.9
353.15	100000.00	1549.3
363.15	100.00	998.2
363.15	10000.00	1076.2
363.15	20000.00	1144.6
363.15	30000.00	1205.4
363.15	40000.00	1261.4
363.15	50000.00	1312.6
363.15	60000.00	1359.8
363.15	70000.00	1404.8
363.15	80000.00	1446.9
363.15	90000.00	1486.5
363.15	100000.00	1524.4
373.15	100.00	957.7
373.15	10000.00	1039.5
373.15	20000.00	1110.9
373.15	30000.00	1174.0
373.15	40000.00	1231.1
373.15	50000.00	1283.7
373.15	60000.00	1332.0
373.15	70000.00	1377.5
373.15	80000.00	1420.3
373.15	90000.00	1461.1
373.15	100000.00	1499.3
Reference

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
η	[0.0298477; 0.0003926]	Pa×s	[249.42; 402.92]	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			-1.48803e+01
Coefficient B			2.83553e+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.			249.42
Temperature range, max.			402.92
η	0.0298477	Pa×s	249.42	Calculated Property
η	0.0144175	Pa×s	266.47	Calculated Property
η	0.0076013	Pa×s	283.53	Calculated Property
η	0.0043096	Pa×s	300.58	Calculated Property
η	0.0025969	Pa×s	317.64	Calculated Property
η	0.0016478	Pa×s	334.70	Calculated Property
η	0.0010927	Pa×s	351.75	Calculated Property
η	0.0007526	Pa×s	368.81	Calculated Property
η	0.0005358	Pa×s	385.86	Calculated Property
η	0.0003926	Pa×s	402.92	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[302.06; 418.76]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37248e+01
Coefficient B			-2.62615e+03
Coefficient C			-1.06616e+02
Temperature range, min.			302.06
Temperature range, max.			418.76
Pvap	1.33	kPa	302.06	Calculated Property
Pvap	3.08	kPa	315.03	Calculated Property
Pvap	6.44	kPa	327.99	Calculated Property
Pvap	12.41	kPa	340.96	Calculated Property
Pvap	22.33	kPa	353.93	Calculated Property
Pvap	37.90	kPa	366.89	Calculated Property
Pvap	61.18	kPa	379.86	Calculated Property
Pvap	94.56	kPa	392.83	Calculated Property
Pvap	140.73	kPa	405.79	Calculated Property
Pvap	202.66	kPa	418.76	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.03; 0.01]	N/m	[249.55; 396.15]	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			4.97357e-02
Coefficient B			-8.88000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			249.55
Temperature range, max.			396.15
γ	0.03	N/m	249.55	Calculated Property
γ	0.03	N/m	265.84	Calculated Property
γ	0.02	N/m	282.13	Calculated Property
γ	0.02	N/m	298.42	Calculated Property
γ	0.02	N/m	314.71	Calculated Property
γ	0.02	N/m	330.99	Calculated Property
γ	0.02	N/m	347.28	Calculated Property
γ	0.02	N/m	363.57	Calculated Property
γ	0.02	N/m	379.86	Calculated Property
γ	0.01	N/m	396.15	Calculated Property

Similar Compounds

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

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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Study of the volumetric properties of weakly associated alcohols by means of high-pressure speed of sound measurements
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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