Chemical Properties of Isobutyric acid, tert-butyl ester (CAS 16889-72-8)

InChI

InChI=1S/C8H16O2/c1-6(2)7(9)10-8(3,4)5/h6H,1-5H3

InChI Key

KVWOTUDBCFBGFJ-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CC(C)C(=O)OC(C)(C)C

Molecular Weight¹

144.21

CAS

16889-72-8

Other Names

• Propanoic acid, 2-methyl-, 1,1-dimethylethyl 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).
• 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	0.4209		Relay (1.0) Calculated Property
ΔfH°gas	-564.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.91	kJ/mol	Joback Calculated Property
ΔvapH°	45.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	-1.66		Relay (1.0) Calculated Property
logPoct/wat	1.984		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2619.09	kPa	Joback Calculated Property
Inp	[763.00; 816.00]
Inp	816.00		NIST
Inp	763.00		NIST
Inp	816.00		NIST
I	[956.00; 956.00]
I	956.00		NIST
I	956.00		NIST
Tboil	394.26	K	Relay (1.0) Calculated Property
Tc	579.34	K	Relay (1.0) Calculated Property
Tfus	204.67	K	Relay (1.0) Calculated Property
Vc	0.509	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	[276.67; 351.91]	J/mol×K	[437.19; 623.97]
Cp,gas	276.67	J/mol×K	437.19	Joback Calculated Property
Cp,gas	290.87	J/mol×K	468.32	Joback Calculated Property
Cp,gas	304.37	J/mol×K	499.45	Joback Calculated Property
Cp,gas	317.21	J/mol×K	530.58	Joback Calculated Property
Cp,gas	329.40	J/mol×K	561.71	Joback Calculated Property
Cp,gas	340.96	J/mol×K	592.84	Joback Calculated Property
Cp,gas	351.91	J/mol×K	623.97	Joback Calculated Property
η	[0.0002396; 0.0176317]	Pa×s	[209.67; 437.19]
η	0.0176317	Pa×s	209.67	Joback Calculated Property
η	0.0049763	Pa×s	247.59	Joback Calculated Property
η	0.0019654	Pa×s	285.51	Joback Calculated Property
η	0.0009652	Pa×s	323.43	Joback Calculated Property
η	0.0005503	Pa×s	361.35	Joback Calculated Property
η	0.0003491	Pa×s	399.27	Joback Calculated Property
η	0.0002396	Pa×s	437.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isobutyric acid, tert-butyl ester.

Sources

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

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