Chemical Properties of Hexanoic acid, 2-ethyl- (CAS 149-57-5)

InChI

InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChI Key

OBETXYAYXDNJHR-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCCC(CC)C(=O)O

Molecular Weight¹

144.21

CAS

149-57-5

Other Names

• 2-Butylbutanoic acid
• 2-Ethyl-1-hexanoic acid
• 2-Ethylcapronic acid
• 2-Ethylhexoic acid
• 2-ethylcaproic acid
• 2-ethylhexanoic acid
• 3-Heptanecarboxylic acid
• Butylethylacetic acid
• Ethylhexanoic acid
• Ethylhexoic acid
• Kyselina 2-ethylkapronova
• Kyselina heptan-3-karboxylova
• NSC 8881
• «alpha»-Ethylcaproic acid
• «alpha»-Ethylhexanoic acid

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_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).
• ρ_c : Critical density (kg/m³).
• 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	0.6851		Relay (1.0) Calculated Property
ΔcH°liquid	-4799.60 ± 1.70	kJ/mol	NIST
ΔfG°	-329.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-559.50 ± 2.10	kJ/mol	NIST
ΔfH°liquid	-635.10 ± 2.00	kJ/mol	NIST
ΔfusH°	23.10	kJ/mol	Joback Calculated Property
ΔvapH°	[75.60; 76.30]	kJ/mol
ΔvapH°	76.30 ± 0.90	kJ/mol	NIST
ΔvapH°	75.60 ± 0.42	kJ/mol	NIST
ΔvapH°	75.60 ± 0.50	kJ/mol	NIST
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	-2.03		Relay (1.0) Calculated Property
logPoct/wat	2.287		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	[2778.00; 2780.00]	kPa
Pc	2780.00 ± 300.00	kPa	NIST
Pc	2778.00 ± 40.00	kPa	NIST
ρc	[260.01; 272.56]	kg/m3
ρc	260.01 ± 14.42	kg/m3	NIST
ρc	272.56 ± 5.77	kg/m3	NIST
Inp	[180.80; 1161.00]
Inp	1085.19		NIST
Inp	1116.70		NIST
Inp	1123.00		NIST
Inp	1128.00		NIST
Inp	1123.00		NIST
Inp	1161.00		NIST
Inp	1128.00		NIST
Inp	1124.00		NIST
Inp	1126.00		NIST
Inp	1140.00		NIST
Inp	1122.00		NIST
Inp	1108.00		NIST
Inp	1126.00		NIST
Inp	1114.00		NIST
Inp	1105.00		NIST
Inp	1126.00		NIST
Inp	1139.00		NIST
Inp	1123.00		NIST
Inp	1128.00		NIST
Inp	1130.00		NIST
Inp	1104.00		NIST
Inp	1104.00		NIST
Inp	1122.00		NIST
Inp	1097.00		NIST
Inp	1128.00		NIST
Inp	1126.00		NIST
Inp	1117.00		NIST
Inp	Outlier 180.80		NIST
Inp	1085.19		NIST
Inp	Outlier 180.80		NIST
Inp	1128.00		NIST
I	[1910.00; 1974.00]
I	1962.50		NIST
I	Outlier 1914.00		NIST
I	1969.00		NIST
I	1950.00		NIST
I	1965.00		NIST
I	1965.00		NIST
I	1968.00		NIST
I	1968.00		NIST
I	Outlier 1910.00		NIST
I	1934.00		NIST
I	1960.00		NIST
I	1968.00		NIST
I	1968.00		NIST
I	1965.00		NIST
I	1937.00		NIST
I	1933.00		NIST
I	1928.00		NIST
I	1954.00		NIST
I	1918.00		NIST
I	1969.00		NIST
I	1974.00		NIST
I	1960.00		NIST
I	1946.00		NIST
I	1967.00		NIST
I	1965.00		NIST
I	1962.50		NIST
I	1969.00		NIST
Tboil	[500.15; 501.20]	K
Tboil	501.20	K	NIST
Tboil	500.15	K	NIST
Tc	[673.60; 675.00]	K
Tc	675.00 ± 5.00	K	NIST
Tc	673.60 ± 1.20	K	NIST
Tc	674.60 ± 0.80	K	NIST
Tfus	154.75	K	NIST
Vc	0.477	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[188.50; 443.37]	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			-1.46600e+00
Coefficient B			8.20540e-01
Coefficient C			-4.87200e-04
Coefficient D			1.11500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.50	J/mol×K	273.00	Calculated Property
Cp,gas	232.78	J/mol×K	353.78	Calculated Property
Cp,gas	272.25	J/mol×K	434.56	Calculated Property
Cp,gas	307.26	J/mol×K	515.33	Calculated Property
Cp,gas	338.16	J/mol×K	596.11	Calculated Property
Cp,gas	365.30	J/mol×K	676.89	Calculated Property
Cp,gas	389.04	J/mol×K	757.67	Calculated Property
Cp,gas	409.73	J/mol×K	838.44	Calculated Property
Cp,gas	427.73	J/mol×K	919.22	Calculated Property
Cp,gas	443.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[1.2603715; 0.0003732]	Pa×s	[154.75; 472.08]	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			-1.18557e+01
Coefficient B			1.87048e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			154.75
Temperature range, max.			472.08
η	1.2603715	Pa×s	154.75	Calculated Property
η	0.1337837	Pa×s	190.01	Calculated Property
η	0.0286575	Pa×s	225.27	Calculated Property
η	0.0093154	Pa×s	260.53	Calculated Property
η	0.0039583	Pa×s	295.79	Calculated Property
η	0.0020184	Pa×s	331.04	Calculated Property
η	0.0011717	Pa×s	366.30	Calculated Property
η	0.0007483	Pa×s	401.56	Calculated Property
η	0.0005138	Pa×s	436.82	Calculated Property
η	0.0003732	Pa×s	472.08	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[386.55; 528.29]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58601e+01
Coefficient B			-4.63462e+03
Coefficient C			-8.89300e+01
Temperature range, min.			386.55
Temperature range, max.			528.29
Pvap	1.33	kPa	386.55	Calculated Property
Pvap	2.92	kPa	402.30	Calculated Property
Pvap	5.92	kPa	418.05	Calculated Property
Pvap	11.26	kPa	433.80	Calculated Property
Pvap	20.25	kPa	449.55	Calculated Property
Pvap	34.67	kPa	465.29	Calculated Property
Pvap	56.85	kPa	481.04	Calculated Property
Pvap	89.73	kPa	496.79	Calculated Property
Pvap	136.91	kPa	512.54	Calculated Property
Pvap	202.65	kPa	528.29	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 2-ethyl-.

Mixtures

• Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Butanol
• Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Pentanol
• Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Hexanol, 2-ethyl-
• Carbon dioxide + Hexanoic acid, 2-ethyl- + 1-Decanol
• Carbon dioxide + Hexanoic acid, 2-ethyl-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• The co-solubility of 2-ethylhexanoic acid and some liquid alcohols in supercritical carbon dioxide
• Solubility of 2-Ethyl-1-hexanol, 2-Ethylhexanoic Acid, and Their Mixtures in Supercritical Carbon Dioxide
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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