Chemical Properties of Butanoic acid, 2-methyl-, methyl ester (CAS 868-57-5)

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

868-57-5

Other Names

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

• 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 : 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	0.3925		Relay (1.0) Calculated Property
ΔcH°liquid	-3541.80 ± 7.10	kJ/mol	NIST
ΔfH°gas	-492.50 ± 7.50	kJ/mol	NIST
ΔfH°liquid	-534.30 ± 7.10	kJ/mol	NIST
ΔfusH°	12.14	kJ/mol	Joback Calculated Property
ΔvapH°	[41.80; 42.00]	kJ/mol
ΔvapH°	42.00 ± 1.00	kJ/mol	NIST
ΔvapH°	41.80	kJ/mol	NIST
ΔvapH°	42.00 ± 1.00	kJ/mol	NIST
ΔvapH°	41.80	kJ/mol	NIST
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-1.15		Relay (1.0) Calculated Property
logPoct/wat	1.206		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3152.62	kPa	Joback Calculated Property
Inp	[731.00; 786.00]
Inp	767.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	767.00		NIST
Inp	768.00		NIST
Inp	755.00		NIST
Inp	770.00		NIST
Inp	771.00		NIST
Inp	Outlier 731.00		NIST
Inp	780.00		NIST
Inp	771.00		NIST
Inp	754.00		NIST
Inp	779.00		NIST
Inp	754.00		NIST
Inp	777.00		NIST
Inp	760.00		NIST
Inp	778.00		NIST
Inp	758.00		NIST
Inp	783.10		NIST
Inp	776.00		NIST
Inp	778.00		NIST
Inp	782.00		NIST
Inp	772.00		NIST
Inp	786.00		NIST
Inp	777.00		NIST
Inp	772.00		NIST
Inp	775.00		NIST
Inp	778.00		NIST
Inp	772.00		NIST
Inp	776.00		NIST
Inp	764.00		NIST
Inp	777.00		NIST
Inp	772.00		NIST
Inp	781.70		NIST
Inp	785.00		NIST
Inp	770.00		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	Outlier 742.00		NIST
Inp	772.00		NIST
Inp	766.00		NIST
Inp	771.00		NIST
Inp	759.00		NIST
Inp	765.00		NIST
Inp	765.00		NIST
Inp	768.00		NIST
Inp	768.00		NIST
Inp	765.00		NIST
Inp	774.00		NIST
Inp	763.00		NIST
Inp	777.00		NIST
Inp	770.00		NIST
Inp	772.00		NIST
Inp	754.00		NIST
Inp	776.00		NIST
Inp	777.00		NIST
Inp	772.00		NIST
Inp	776.00		NIST
Inp	773.00		NIST
Inp	Outlier 733.00		NIST
Inp	765.00		NIST
Inp	776.00		NIST
Inp	Outlier 746.00		NIST
Inp	772.00		NIST
Inp	764.00		NIST
Inp	775.00		NIST
Inp	777.00		NIST
Inp	756.00		NIST
Inp	760.00		NIST
Inp	768.00		NIST
Inp	776.00		NIST
Inp	758.00		NIST
Inp	767.00		NIST
Inp	783.10		NIST
Inp	786.00		NIST
Inp	776.00		NIST
Inp	785.00		NIST
Inp	772.00		NIST
Inp	765.00		NIST
Inp	763.00		NIST
I	[978.00; 1052.00]
I	1011.00		NIST
I	1033.00		NIST
I	1010.00		NIST
I	1022.00		NIST
I	1008.00		NIST
I	1014.00		NIST
I	Outlier 1049.00		NIST
I	Outlier 1052.00		NIST
I	1002.00		NIST
I	1009.00		NIST
I	1000.00		NIST
I	1004.00		NIST
I	1010.00		NIST
I	Outlier 983.00		NIST
I	989.00		NIST
I	1007.00		NIST
I	1009.00		NIST
I	1007.00		NIST
I	Outlier 980.00		NIST
I	1003.00		NIST
I	1014.00		NIST
I	1008.00		NIST
I	1002.00		NIST
I	1010.00		NIST
I	1008.00		NIST
I	1004.00		NIST
I	1016.00		NIST
I	Outlier 978.00		NIST
I	999.00		NIST
I	1005.00		NIST
I	1011.00		NIST
I	1003.00		NIST
I	1008.00		NIST
I	1009.00		NIST
I	1009.00		NIST
I	1010.00		NIST
I	1010.00		NIST
I	1007.00		NIST
I	1007.00		NIST
I	1013.00		NIST
I	999.00		NIST
I	1000.00		NIST
I	1008.00		NIST
I	1009.00		NIST
I	1010.00		NIST
I	1008.00		NIST
I	1001.00		NIST
I	1009.00		NIST
I	1014.00		NIST
I	1018.00		NIST
I	1000.00		NIST
I	Outlier 1039.00		NIST
I	1009.00		NIST
I	1007.00		NIST
I	1003.00		NIST
I	1008.00		NIST
I	1010.00		NIST
I	1018.00		NIST
I	1004.00		NIST
I	1011.00		NIST
I	999.00		NIST
Tboil	[388.00; 389.05]	K
Tboil	389.05 ± 0.40	K	NIST
Tboil	388.00 ± 1.50	K	NIST
Tboil	389.05 ± 0.40	K	NIST
Tc	569.56	K	Relay (1.0) Calculated Property
Tfus	189.26	K	Relay (1.0) Calculated Property
Vc	0.378	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	[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

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