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 : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.5578		Relay (1.0) Calculated Property
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 ± 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
I	[1080.00; 1119.00]
I	1115.00		NIST
I	1112.00		NIST
I	1108.00		NIST
I	1119.00		NIST
I	1080.00		NIST
I	1080.00		NIST
I	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 ± 0.60	K	NIST
Tc	575.60 ± 0.80	K	NIST
Tfus	[249.35; 249.55]	K
Tfus	249.35	K	Aq. Solubility Prediction
Tfus	249.55 ± 0.20	K	NIST
Vc	0.369	m3/kmol	Relay (1.0) Calculated Property

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	[0.0298024; 0.0003926]	Pa×s	[249.45; 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.			249.45
Temperature range, max.			402.92
η	0.0298024	Pa×s	249.45	Calculated Property
η	0.0144005	Pa×s	266.50	Calculated Property
η	0.0075944	Pa×s	283.55	Calculated Property
η	0.0043066	Pa×s	300.61	Calculated Property
η	0.0025955	Pa×s	317.66	Calculated Property
η	0.0016471	Pa×s	334.71	Calculated Property
η	0.0010924	Pa×s	351.76	Calculated Property
η	0.0007525	Pa×s	368.82	Calculated Property
η	0.0005357	Pa×s	385.87	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

Similar Compounds

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

Sources

• 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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