Chemical Properties of Butanoic acid, 2-methyl-, methyl ester (CAS 53955-81-0)

InChI

InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3

InChI Key

OCWLYWIFNDCWRZ-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CCC(C)C(=O)OC

Molecular Weight¹

116.16

CAS

53955-81-0

Other Names

• 2-Methylbutanoic acid, methyl ester
• 2-Methylbutyric acid, methyl ester
• 2-methyl(methyl butanoate)
• Butanoic acid, 2-methyl-, methyl ester, (.+/-.)-
• Butyric acid, 2-methyl-, methyl ester
• Butyric acid, «alpha»-methyl-, methyl ester
• Methyl 2-methylbutanoate
• Methyl 2-methylbutyrate
• Methyl ester of 2-methyl-butanoic acid
• Methyl «alpha»-methylbutanoate
• Methyl «alpha»-methylbutyrate
• dl-2-Methylbutyric acid methyl ester

• ω : Acentric Factor.
• 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_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).
• 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

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	[148.79; 337.52]	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			2.11610e+01
Coefficient B			5.24960e-01
Coefficient C			-2.11200e-04
Coefficient D			2.60000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.79	J/mol×K	273.00	Calculated Property
Cp,gas	180.56	J/mol×K	353.78	Calculated Property
Cp,gas	209.62	J/mol×K	434.56	Calculated Property
Cp,gas	235.96	J/mol×K	515.33	Calculated Property
Cp,gas	259.60	J/mol×K	596.11	Calculated Property
Cp,gas	280.54	J/mol×K	676.89	Calculated Property
Cp,gas	298.80	J/mol×K	757.67	Calculated Property
Cp,gas	314.37	J/mol×K	838.44	Calculated Property
Cp,gas	327.28	J/mol×K	919.22	Calculated Property
Cp,gas	337.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0108017; 0.0002411]	Pa×s	[184.71; 400.67]	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			-1.15820e+01
Coefficient B			1.30294e+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.			184.71
Temperature range, max.			400.67
η	0.0108017	Pa×s	184.71	Calculated Property
η	0.0048003	Pa×s	208.71	Calculated Property
η	0.0025217	Pa×s	232.70	Calculated Property
η	0.0014941	Pa×s	256.70	Calculated Property
η	0.0009681	Pa×s	280.69	Calculated Property
η	0.0006717	Pa×s	304.69	Calculated Property
η	0.0004916	Pa×s	328.68	Calculated Property
η	0.0003754	Pa×s	352.68	Calculated Property
η	0.0002966	Pa×s	376.67	Calculated Property
η	0.0002411	Pa×s	400.67	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.