Chemical Properties of Butyl 2-methylbutanoate (CAS 15706-73-7)

InChI

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

InChI Key

OTKQNSSMCDLVQV-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCOC(=O)C(C)CC

Molecular Weight¹

158.24

CAS

15706-73-7

Other Names

• Butyl 2-methylbutyrate
• butanoic acid, 2-methyl-, butyl ester
• n-Butyl 2-methyl butyrate

• 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).
• 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	0.5322		Relay (1.0) Calculated Property
ΔcH°liquid	-5504.50 ± 1.20	kJ/mol	NIST
ΔfH°gas	-558.90 ± 1.30	kJ/mol	NIST
ΔfH°liquid	-609.50 ± 1.20	kJ/mol	NIST
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	[50.57; 54.40]	kJ/mol
ΔvapH°	54.40 ± 0.30	kJ/mol	NIST
ΔvapH°	50.57 ± 0.51	kJ/mol	NIST
ΔvapH°	50.60	kJ/mol	NIST
ΔvapH°	50.60 ± 0.50	kJ/mol	NIST
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-2.43		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	[1013.00; 1064.00]
Inp	1048.00		NIST
Inp	1030.00		NIST
Inp	1033.00		NIST
Inp	1026.00		NIST
Inp	1030.00		NIST
Inp	Outlier 1064.00		NIST
Inp	Outlier 1013.00		NIST
Inp	1045.00		NIST
Inp	1043.00		NIST
Inp	1047.00		NIST
Inp	1031.00		NIST
Inp	1041.00		NIST
Inp	1038.00		NIST
Inp	1044.00		NIST
Inp	1020.00		NIST
Inp	1029.00		NIST
Inp	1038.00		NIST
Inp	1042.00		NIST
Inp	1038.00		NIST
Inp	Outlier 1064.00		NIST
Inp	1029.00		NIST
Inp	1048.00		NIST
Inp	1028.00		NIST
Inp	1038.00		NIST
Inp	1036.00		NIST
Inp	1029.00		NIST
Inp	1041.00		NIST
Inp	1038.00		NIST
Inp	1043.00		NIST
I	[1219.00; 1253.00]
I	1239.00		NIST
I	1219.00		NIST
I	1234.00		NIST
I	1228.00		NIST
I	1241.00		NIST
I	Outlier 1253.00		NIST
I	1232.00		NIST
I	1231.00		NIST
I	1226.00		NIST
I	1233.00		NIST
I	1235.00		NIST
I	1219.00		NIST
I	1219.00		NIST
I	1236.00		NIST
I	1240.00		NIST
I	1240.00		NIST
I	1235.00		NIST
I	1240.00		NIST
I	1241.00		NIST
I	1226.00		NIST
I	1240.00		NIST
I	1244.00		NIST
I	1241.00		NIST
I	1231.00		NIST
I	1239.00		NIST
Tboil	427.30	K	Relay (1.0) Calculated Property
Tc	628.21	K	Relay (1.0) Calculated Property
Tfus	192.33	K	Relay (1.0) Calculated Property
Vc	0.547	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[317.13; 392.55]	J/mol×K	[463.30; 637.50]
Cp,gas	317.13	J/mol×K	463.30	Joback Calculated Property
Cp,gas	331.02	J/mol×K	492.33	Joback Calculated Property
Cp,gas	344.38	J/mol×K	521.37	Joback Calculated Property
Cp,gas	357.20	J/mol×K	550.40	Joback Calculated Property
Cp,gas	369.50	J/mol×K	579.43	Joback Calculated Property
Cp,gas	381.28	J/mol×K	608.47	Joback Calculated Property
Cp,gas	392.55	J/mol×K	637.50	Joback Calculated Property
η	[0.0002144; 0.0099060]	Pa×s	[218.52; 463.30]
η	0.0099060	Pa×s	218.52	Joback Calculated Property
η	0.0031636	Pa×s	259.32	Joback Calculated Property
η	0.0013780	Pa×s	300.11	Joback Calculated Property
η	0.0007323	Pa×s	340.91	Joback Calculated Property
η	0.0004455	Pa×s	381.71	Joback Calculated Property
η	0.0002983	Pa×s	422.50	Joback Calculated Property
η	0.0002144	Pa×s	463.30	Joback Calculated Property
Pvap	[0.02; 0.67]	kPa	[274.20; 319.20]
Pvap	0.02	kPa	274.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.03	kPa	276.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.03	kPa	278.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.04	kPa	280.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.05	kPa	283.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.07	kPa	288.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.10	kPa	293.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.15	kPa	298.10	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.21	kPa	303.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.31	kPa	308.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.43	kPa	313.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.55	kPa	316.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.67	kPa	319.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters

Similar Compounds

Find more compounds similar to Butyl 2-methylbutanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
• Joback Method
• McGowan Method
• NIST Webbook

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