Chemical Properties of Butanoic acid, 2-methylbutyl ester (CAS 51115-64-1)

InChI

InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3

InChI Key

MBZKQDXXFMITAC-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCC(=O)OCC(C)CC

Molecular Weight¹

158.24

CAS

51115-64-1

Other Names

• 2-Methylbutyl butanoate
• 2-Methylbutyl butyrate

• 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).
• P_vap : Vapor 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	0.5359		Relay (1.0) Calculated Property
ΔfH°gas	-566.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	52.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-2.47		Relay (1.0) Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2336.03	kPa	Joback Calculated Property
Inp	[1020.00; 1060.00]
Inp	1027.00		NIST
Inp	1044.00		NIST
Inp	1047.00		NIST
Inp	1047.00		NIST
Inp	Outlier 1020.00		NIST
Inp	Outlier 1020.00		NIST
Inp	1056.00		NIST
Inp	1048.00		NIST
Inp	1037.00		NIST
Inp	1044.00		NIST
Inp	1060.00		NIST
Inp	1041.00		NIST
Inp	1037.00		NIST
Inp	1056.00		NIST
Inp	1048.00		NIST
Inp	1047.00		NIST
Inp	1056.00		NIST
I	[1231.00; 1292.00]
I	Outlier 1231.00		NIST
I	1285.00		NIST
I	1272.00		NIST
I	1269.00		NIST
I	1287.00		NIST
I	1240.00		NIST
I	1268.00		NIST
I	1265.00		NIST
I	1292.00		NIST
I	1275.00		NIST
I	1289.00		NIST
I	1281.00		NIST
I	1255.00		NIST
I	1252.00		NIST
I	1275.00		NIST
I	1265.00		NIST
I	1292.00		NIST
Tboil	445.90	K	Relay (1.0) Calculated Property
Tc	629.32	K	Relay (1.0) Calculated Property
Tfus	169.63	K	Relay (1.0) Calculated Property
Vc	0.543	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	[212.43; 492.29]	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			1.84340e+01
Coefficient B			8.09960e-01
Coefficient C			-3.74400e-04
Coefficient D			3.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.43	J/mol×K	273.00	Calculated Property
Cp,gas	259.82	J/mol×K	353.78	Calculated Property
Cp,gas	302.85	J/mol×K	434.56	Calculated Property
Cp,gas	341.65	J/mol×K	515.33	Calculated Property
Cp,gas	376.33	J/mol×K	596.11	Calculated Property
Cp,gas	407.02	J/mol×K	676.89	Calculated Property
Cp,gas	433.84	J/mol×K	757.67	Calculated Property
Cp,gas	456.92	J/mol×K	838.44	Calculated Property
Cp,gas	476.36	J/mol×K	919.22	Calculated Property
Cp,gas	492.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0099060; 0.0002443]	Pa×s	[218.52; 446.25]	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			-1.18699e+01
Coefficient B			1.58542e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			218.52
Temperature range, max.			446.25
η	0.0099060	Pa×s	218.52	Calculated Property
η	0.0046656	Pa×s	243.82	Calculated Property
η	0.0025316	Pa×s	269.13	Calculated Property
η	0.0015259	Pa×s	294.43	Calculated Property
η	0.0009965	Pa×s	319.73	Calculated Property
η	0.0006927	Pa×s	345.04	Calculated Property
η	0.0005060	Pa×s	370.34	Calculated Property
η	0.0003848	Pa×s	395.64	Calculated Property
η	0.0003025	Pa×s	420.95	Calculated Property
η	0.0002443	Pa×s	446.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[336.52; 486.31]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43933e+01
Coefficient B			-3.81960e+03
Coefficient C			-6.57360e+01
Temperature range, min.			336.52
Temperature range, max.			486.31
Pvap	1.33	kPa	336.52	Calculated Property
Pvap	3.02	kPa	353.16	Calculated Property
Pvap	6.24	kPa	369.81	Calculated Property
Pvap	11.98	kPa	386.45	Calculated Property
Pvap	21.57	kPa	403.09	Calculated Property
Pvap	36.73	kPa	419.74	Calculated Property
Pvap	59.62	kPa	436.38	Calculated Property
Pvap	92.84	kPa	453.02	Calculated Property
Pvap	139.38	kPa	469.67	Calculated Property
Pvap	202.64	kPa	486.31	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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