Chemical Properties of 1-Butanol, 2-ethyl- (CAS 97-95-0)

InChI

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

InChI Key

TZYRSLHNPKPEFV-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CCC(CC)CO

Molecular Weight¹

102.17

CAS

97-95-0

Other Names

• 2-Ethylbutan-1-ol
• 2-Ethylbutanol
• 2-Ethylbutanol-1
• 2-ethyl-1-butanol
• 2-ethylbutyl alcohol
• 3-Methylolpentane
• 3-Pentyl carbinol
• NSC 8858
• UN 2275
• pseudohexyl alcohol

• 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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• 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).
• 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	0.5731		Relay (1.0) Calculated Property
ΔfG°	-139.62	kJ/mol	Joback Calculated Property
ΔfH°gas	-324.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.86	kJ/mol	Joback Calculated Property
ΔvapH°	60.30 ± 0.30	kJ/mol	NIST
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	[-1.17; -1.17]
log10WS	-1.17		Aq. Solubility Prediction
log10WS	-1.17		Estimated Solubility
logPoct/wat	1.415		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	1		KDB
Pc	3484.76	kPa	Joback Calculated Property
Inp	[802.00; 838.00]
Inp	809.00		NIST
Inp	819.00		NIST
Inp	834.00		NIST
Inp	838.00		NIST
Inp	833.00		NIST
Inp	802.00		NIST
Inp	806.00		NIST
Inp	836.00		NIST
Inp	834.00		NIST
Inp	834.00		NIST
Inp	826.00		NIST
Inp	834.00		NIST
Inp	834.00		NIST
Inp	826.00		NIST
Inp	826.00		NIST
Inp	809.00		NIST
Inp	802.00		NIST
Inp	834.00		NIST
Inp	826.00		NIST
Ip	[1291.00; 1355.00]
Ip	1355.00		NIST
Ip	1310.00		NIST
Ip	1305.00		NIST
Ip	1318.00		NIST
Ip	1291.00		NIST
Ip	1302.00		NIST
Ip	1312.00		NIST
Ip	1291.00		NIST
Ip	1355.00		NIST
Ip	1302.00		NIST
Tboil	[418.15; 423.15]	K
Tboil	419.50	K	NIST
Tboil	420.15	K	NIST
Tboil	423.15 ± 3.00	K	NIST
Tboil	418.15 ± 3.00	K	NIST
Tboil	421.15 ± 0.50	K	NIST
Tboil	422.15 ± 2.00	K	NIST
Tboil	419.45 ± 1.50	K	NIST
Tboil	420.65 ± 2.00	K	NIST
Tboil	421.65 ± 2.00	K	NIST
Tboil	422.10 ± 1.00	K	NIST
Tboil	420.15 ± 2.00	K	NIST
Tboil	418.65 ± 2.00	K	NIST
Tboil	420.45 ± 2.00	K	NIST
Tc	601.62	K	Relay (1.0) Calculated Property
Tfus	[158.75; 221.15]	K
Tfus	221.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	158.75	K	NIST
Vc	0.345	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[246.65; 252.82]	J/mol×K	[298.15; 298.15]
Cp,liquid	246.65	J/mol×K	298.15	NIST
Cp,liquid	252.82	J/mol×K	298.15	NIST
ΔvapH	[53.10; 65.40]	kJ/mol	[278.50; 373.50]
ΔvapH	65.40	kJ/mol	278.50	NIST
ΔvapH	59.60	kJ/mol	362.00	NIST
ΔvapH	53.10	kJ/mol	373.50	NIST

Datasets

Speed of sound, m/s

Fixed		Measured
Pressure, kPa - Liquid	Temperature, K - Liquid	Speed of sound, m/s - Liquid
101.00	292.89	1321.71
15200.00	292.86	1403.2
30390.00	292.85	1472.37
45590.00	292.85	1534.86
60790.00	292.85	1592.44
75990.00	292.84	1645.88
91180.00	292.85	1695.72
101320.00	292.85	1727.57
101.00	308.11	1265.89
15200.00	308.10	1351.8
30390.00	308.11	1424.12
45590.00	308.11	1489.3
60790.00	308.11	1549.01
75990.00	308.11	1604.28
91180.00	308.11	1655.77
101320.00	308.11	1688.13
101.00	298.15	1302.28
15200.00	298.15	1385.09
30390.00	298.15	1455.32
45590.00	298.15	1518.76
60790.00	298.15	1577.16
75990.00	298.15	1631.16
91180.00	298.15	1681.56
101320.00	298.15	1713.55
101.00	313.08	1247.84
15200.00	313.08	1335.35
30390.00	313.08	1409.02
45590.00	313.08	1474.98
60790.00	313.08	1535.15
75990.00	313.08	1591.18
91180.00	313.08	1643.09
101320.00	313.09	1675.87
101.00	303.13	1284.05
15200.00	303.12	1368.36
30390.00	303.11	1439.59
45590.00	303.11	1503.98
60790.00	303.11	1562.96
75990.00	303.12	1617.74
91180.00	303.12	1668.49
101320.00	303.11	1700.72
101.00	318.16	1229.47
15200.00	318.15	1318.79
30390.00	318.25	1393.2
45590.00	318.25	1460.26
60790.00	318.25	1521.19
75990.00	318.25	1577.53
91180.00	318.26	1630.31
101320.00	318.25	1663.33
Reference

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	[0.5380783; 0.0002915]	Pa×s	[189.95; 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			189.95
Temperature range, max.			415.27
η	0.5380783	Pa×s	189.95	Calculated Property
η	0.1071131	Pa×s	214.99	Calculated Property
η	0.0298592	Pa×s	240.02	Calculated Property
η	0.0105954	Pa×s	265.06	Calculated Property
η	0.0044959	Pa×s	290.09	Calculated Property
η	0.0021861	Pa×s	315.13	Calculated Property
η	0.0011820	Pa×s	340.17	Calculated Property
η	0.0006953	Pa×s	365.20	Calculated Property
η	0.0004379	Pa×s	390.24	Calculated Property
η	0.0002915	Pa×s	415.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[325.65; 444.10]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50939e+01
Coefficient B			-3.41499e+03
Coefficient C			-9.50050e+01
Temperature range, min.			325.65
Temperature range, max.			444.10
Pvap	1.33	kPa	325.65	Calculated Property
Pvap	2.97	kPa	338.81	Calculated Property
Pvap	6.08	kPa	351.97	Calculated Property
Pvap	11.61	kPa	365.13	Calculated Property
Pvap	20.89	kPa	378.29	Calculated Property
Pvap	35.67	kPa	391.46	Calculated Property
Pvap	58.21	kPa	404.62	Calculated Property
Pvap	91.26	kPa	417.78	Calculated Property
Pvap	138.14	kPa	430.94	Calculated Property
Pvap	202.65	kPa	444.10	Calculated Property
Pvap	[9.17e-04; 3503.10]	kPa	[250.00; 580.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			3.30270e+02
Coefficient B			-1.97516e+04
Coefficient C			-4.71831e+01
Coefficient D			3.61872e-05
Coefficient E			0.00000e+00
Temperature range, min.			250.00
Temperature range, max.			580.00
Pvap	9.17e-04	kPa	250.00	Calculated Property
Pvap	0.07	kPa	286.67	Calculated Property
Pvap	1.36	kPa	323.33	Calculated Property
Pvap	10.69	kPa	360.00	Calculated Property
Pvap	47.88	kPa	396.67	Calculated Property
Pvap	150.19	kPa	433.33	Calculated Property
Pvap	377.65	kPa	470.00	Calculated Property
Pvap	834.40	kPa	506.67	Calculated Property
Pvap	1726.81	kPa	543.33	Calculated Property
Pvap	3503.10	kPa	580.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanol, 2-ethyl-.

Mixtures

• 2,3-Butanediol + 1-Butanol, 2-ethyl- + Water
• 1-Butanol, 2-ethyl- + Water

Sources

• KDB Vapor Pressure Data
• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Density, speed of sound, heat capacity, and related properties of 1-hexanol and 2-ethyl-1-butanol as function of temperature and pressure
• Liquid Liquid Equilibria for the Ternary Systems of Water + Butane-2,3-diol + 2-Methylbutan-1-ol, 2-Ethylbutan-1-ol, and 4-Methylpentan-2-ol at 298.15 and 308.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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