Chemical Properties of Butanoic acid, 2-methyl- (CAS 116-53-0)

InChI

InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChI Key

WLAMNBDJUVNPJU-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

CCC(C)C(=O)O

Molecular Weight¹

102.13

CAS

116-53-0

Other Names

• Butyric acid, 2-methyl-
• «alpha»-Methylbutyric acid
• Active valeric acid
• Ethylmethylacetic acid
• Methylethylacetic acid
• 2-Methylbutanoic acid
• 2-Methylbutyric acid
• 2-Methybutyric acid
• (.+/-.)-2-Methylbutanoic acid
• DL-2-Methylbutyric acid
• NSC 7304

• 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_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).
• 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).
• I_np : Non-polar retention indices.
• I_p : 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	0.6013		Relay (1.0) Calculated Property
ΔcH°liquid	-2842.20 ± 5.90	kJ/mol	NIST
ΔfH°gas	-495.40 ± 6.60	kJ/mol	NIST
ΔfH°liquid	-554.50 ± 5.90	kJ/mol	NIST
ΔfusH°	15.33	kJ/mol	Joback Calculated Property
ΔvapH°	60.43	kJ/mol	Relay (1.0) Calculated Property
IE	10.30	eV	Relay (1.0) Calculated Property
log10WS	-0.32		Relay (1.0) Calculated Property
logPoct/wat	1.117		Crippen Calculated Property
McVol	88.750	ml/mol	McGowan Calculated Property
Pc	3901.37	kPa	Joback Calculated Property
Inp	[813.00; 898.30]
Inp	894.00		NIST
Inp	850.00		NIST
Inp	846.00		NIST
Inp	867.00		NIST
Inp	875.00		NIST
Inp	873.00		NIST
Inp	846.00		NIST
Inp	868.00		NIST
Inp	876.00		NIST
Inp	846.00		NIST
Inp	872.00		NIST
Inp	838.00		NIST
Inp	856.20		NIST
Inp	848.00		NIST
Inp	838.00		NIST
Inp	866.00		NIST
Inp	886.20		NIST
Inp	878.00		NIST
Inp	878.00		NIST
Inp	879.00		NIST
Inp	876.00		NIST
Inp	870.00		NIST
Inp	857.00		NIST
Inp	854.00		NIST
Inp	839.00		NIST
Inp	858.00		NIST
Inp	842.00		NIST
Inp	878.00		NIST
Inp	880.00		NIST
Inp	875.00		NIST
Inp	874.00		NIST
Inp	873.00		NIST
Inp	875.00		NIST
Inp	873.00		NIST
Inp	875.00		NIST
Inp	879.00		NIST
Inp	862.00		NIST
Inp	832.00		NIST
Inp	859.00		NIST
Inp	875.00		NIST
Inp	832.00		NIST
Inp	890.00		NIST
Inp	890.00		NIST
Inp	839.00		NIST
Inp	839.00		NIST
Inp	858.00		NIST
Inp	841.00		NIST
Inp	842.00		NIST
Inp	898.30		NIST
Inp	888.00		NIST
Inp	855.00		NIST
Inp	826.00		NIST
Inp	818.00		NIST
Inp	820.00		NIST
Inp	839.00		NIST
Inp	818.00		NIST
Inp	837.00		NIST
Inp	836.00		NIST
Inp	844.00		NIST
Inp	848.00		NIST
Inp	868.00		NIST
Inp	868.00		NIST
Inp	830.00		NIST
Inp	861.00		NIST
Inp	846.00		NIST
Inp	843.00		NIST
Inp	853.00		NIST
Inp	Outlier 813.00		NIST
Inp	842.00		NIST
Inp	829.00		NIST
Inp	863.00		NIST
Inp	896.00		NIST
Inp	837.00		NIST
Inp	850.00		NIST
Inp	837.00		NIST
Inp	860.00		NIST
Inp	898.00		NIST
Inp	875.00		NIST
Inp	850.00		NIST
Inp	818.00		NIST
Inp	881.00		NIST
Inp	875.00		NIST
Inp	878.00		NIST
Inp	875.00		NIST
Inp	894.00		NIST
Inp	875.00		NIST
Inp	875.00		NIST
Inp	Outlier 815.00		NIST
Inp	851.00		NIST
Inp	851.00		NIST
Inp	843.00		NIST
Inp	884.00		NIST
Inp	847.00		NIST
Inp	869.00		NIST
Inp	844.00		NIST
Inp	891.00		NIST
Inp	891.00		NIST
Inp	881.00		NIST
Inp	830.00		NIST
Inp	858.00		NIST
Inp	819.00		NIST
Inp	818.00		NIST
Inp	839.00		NIST
Inp	861.00		NIST
Inp	873.00		NIST
Inp	860.00		NIST
Inp	860.00		NIST
Inp	860.00		NIST
Inp	875.00		NIST
Inp	839.00		NIST
Inp	888.00		NIST
Inp	848.00		NIST
Inp	846.00		NIST
Inp	829.00		NIST
Inp	886.20		NIST
Inp	870.00		NIST
Inp	842.00		NIST
Inp	873.00		NIST
Inp	850.00		NIST
Inp	838.00		NIST
Inp	837.00		NIST
Inp	878.00		NIST
Inp	Outlier 815.00		NIST
Inp	847.00		NIST
Inp	881.00		NIST
Inp	860.00		NIST
Inp	894.00		NIST
Ip	[1620.00; 1711.00]
Ip	1674.00		NIST
Ip	1657.00		NIST
Ip	1660.00		NIST
Ip	1648.00		NIST
Ip	1687.00		NIST
Ip	1693.00		NIST
Ip	1658.00		NIST
Ip	1682.00		NIST
Ip	1675.00		NIST
Ip	1657.00		NIST
Ip	1655.00		NIST
Ip	1639.00		NIST
Ip	1660.00		NIST
Ip	1667.00		NIST
Ip	1661.00		NIST
Ip	1649.00		NIST
Ip	1680.60		NIST
Ip	1687.00		NIST
Ip	1652.00		NIST
Ip	1668.00		NIST
Ip	1666.00		NIST
Ip	1641.00		NIST
Ip	1649.00		NIST
Ip	1643.00		NIST
Ip	1682.00		NIST
Ip	1660.00		NIST
Ip	1683.00		NIST
Ip	1671.00		NIST
Ip	Outlier 1700.00		NIST
Ip	Outlier 1706.00		NIST
Ip	1662.00		NIST
Ip	Outlier 1703.00		NIST
Ip	1686.00		NIST
Ip	Outlier 1705.00		NIST
Ip	1693.00		NIST
Ip	1660.00		NIST
Ip	1659.00		NIST
Ip	1659.00		NIST
Ip	1659.00		NIST
Ip	1662.00		NIST
Ip	1653.00		NIST
Ip	1676.00		NIST
Ip	1660.00		NIST
Ip	1655.00		NIST
Ip	1638.00		NIST
Ip	1645.00		NIST
Ip	1666.00		NIST
Ip	1660.00		NIST
Ip	1651.00		NIST
Ip	1667.00		NIST
Ip	1691.00		NIST
Ip	1662.00		NIST
Ip	1656.00		NIST
Ip	1668.00		NIST
Ip	1659.00		NIST
Ip	1660.00		NIST
Ip	1659.00		NIST
Ip	1688.00		NIST
Ip	1658.00		NIST
Ip	1670.00		NIST
Ip	1660.00		NIST
Ip	1688.00		NIST
Ip	1652.00		NIST
Ip	1652.00		NIST
Ip	1674.00		NIST
Ip	1654.00		NIST
Ip	1644.00		NIST
Ip	1664.00		NIST
Ip	1662.00		NIST
Ip	1671.00		NIST
Ip	Outlier 1620.00		NIST
Ip	1657.00		NIST
Ip	1661.00		NIST
Ip	1661.00		NIST
Ip	1639.00		NIST
Ip	1641.00		NIST
Ip	1670.00		NIST
Ip	1666.00		NIST
Ip	1665.00		NIST
Ip	1662.00		NIST
Ip	1666.00		NIST
Ip	1670.00		NIST
Ip	Outlier 1711.00		NIST
Ip	1678.00		NIST
Ip	1668.00		NIST
Ip	Outlier 1632.00		NIST
Ip	1673.00		NIST
Ip	1685.00		NIST
Ip	1676.00		NIST
Ip	1673.00		NIST
Ip	1685.00		NIST
Ip	1668.00		NIST
Ip	1662.00		NIST
Ip	1677.00		NIST
Ip	1682.00		NIST
Ip	1667.00		NIST
Ip	1634.00		NIST
Ip	1675.00		NIST
Ip	1675.00		NIST
Ip	1677.00		NIST
Ip	1646.00		NIST
Ip	1661.00		NIST
Ip	1662.00		NIST
Ip	1661.00		NIST
Ip	1677.00		NIST
Ip	1667.00		NIST
Ip	1671.00		NIST
Ip	1661.00		NIST
Ip	1660.00		NIST
Ip	1661.00		NIST
Ip	1674.00		NIST
Ip	1660.00		NIST
Ip	1662.00		NIST
Ip	1665.00		NIST
Ip	Outlier 1625.00		NIST
Ip	1686.00		NIST
Ip	1668.00		NIST
Ip	1651.00		NIST
Ip	1657.00		NIST
Ip	1652.00		NIST
Ip	1652.00		NIST
Ip	1657.00		NIST
Ip	1665.00		NIST
Ip	1657.00		NIST
Ip	1657.00		NIST
Ip	1658.00		NIST
Ip	1639.00		NIST
Ip	1680.60		NIST
Ip	1641.00		NIST
Ip	1668.00		NIST
Ip	1634.00		NIST
Ip	1661.00		NIST
Ip	1671.00		NIST
Ip	1660.00		NIST
Tboil	[443.15; 453.45]	K
Tboil	Outlier 453.45	K	NIST
Tboil	449.65 ± 1.00	K	NIST
Tboil	449.25 ± 0.50	K	NIST
Tboil	450.75 ± 2.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	450.15 ± 2.00	K	NIST
Tboil	447.15 ± 2.00	K	NIST
Tboil	446.15 ± 3.00	K	NIST
Tboil	446.15 ± 4.00	K	NIST
Tboil	446.15 ± 3.00	K	NIST
Tboil	446.65 ± 2.00	K	NIST
Tboil	448.15 ± 2.00	K	NIST
Tboil	450.40 ± 20.00	K	NIST
Tboil	444.65 ± 3.00	K	NIST
Tboil	448.55 ± 3.00	K	NIST
Tboil	446.65 ± 2.00	K	NIST
Tboil	447.15 ± 2.00	K	NIST
Tboil	447.15 ± 3.00	K	NIST
Tboil	449.15 ± 2.00	K	NIST
Tboil	446.65 ± 4.00	K	NIST
Tboil	447.15 ± 2.00	K	NIST
Tboil	446.65 ± 3.00	K	NIST
Tboil	450.15 ± 3.00	K	NIST
Tboil	449.15 ± 2.00	K	NIST
Tboil	Outlier 443.15 ± 5.00	K	NIST
Tc	624.85	K	Relay (1.0) Calculated Property
Tfus	225.15 ± 2.00	K	NIST
Vc	0.326	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[124.86; 288.60]	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			1.26100e+00
Coefficient B			5.35540e-01
Coefficient C			-3.24000e-04
Coefficient D			7.58000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	124.86	J/mol×K	273.00	Calculated Property
Cp,gas	153.53	J/mol×K	353.78	Calculated Property
Cp,gas	179.02	J/mol×K	434.56	Calculated Property
Cp,gas	201.57	J/mol×K	515.33	Calculated Property
Cp,gas	221.43	J/mol×K	596.11	Calculated Property
Cp,gas	238.82	J/mol×K	676.89	Calculated Property
Cp,gas	254.00	J/mol×K	757.67	Calculated Property
Cp,gas	267.19	J/mol×K	838.44	Calculated Property
Cp,gas	278.65	J/mol×K	919.22	Calculated Property
Cp,gas	288.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0105604; 0.0002921]	Pa×s	[225.15; 458.24]	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			-1.16037e+01
Coefficient B			1.58800e+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.			225.15
Temperature range, max.			458.24
η	0.0105604	Pa×s	225.15	Calculated Property
η	0.0051013	Pa×s	251.05	Calculated Property
η	0.0028235	Pa×s	276.95	Calculated Property
η	0.0017292	Pa×s	302.85	Calculated Property
η	0.0011440	Pa×s	328.74	Calculated Property
η	0.0008040	Pa×s	354.64	Calculated Property
η	0.0005928	Pa×s	380.54	Calculated Property
η	0.0004544	Pa×s	406.44	Calculated Property
η	0.0003595	Pa×s	432.34	Calculated Property
η	0.0002921	Pa×s	458.24	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-methyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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