Chemical Properties of Butanoic acid, 3-hydroxy-3-methyl-, methyl ester (CAS 6149-45-7)

InChI

InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3

InChI Key

JNURPEZKOSMRMZ-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

COC(=O)CC(C)(C)O

Molecular Weight¹

132.16

CAS

6149-45-7

Other Names

• (CH3)2C(OH)CH2C(O)OCH3
• Butyric acid, 3-hydroxy-3-methyl-, methyl ester
• Methyl 3-hydroxy-3-methylbutanoate
• Methyl 3-methyl 3-hydroxybutanoate
• «beta»-Hydroxyisovaleric 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).
• 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	0.6325		Relay (1.0) Calculated Property
ΔfH°gas	-681.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.34	kJ/mol	Joback Calculated Property
ΔvapH°	63.14	kJ/mol	Relay (1.0) Calculated Property
IE	10.14	eV	Relay (1.0) Calculated Property
log10WS	0.35		Relay (1.0) Calculated Property
logPoct/wat	0.320		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3551.53	kPa	Joback Calculated Property
Inp	[871.00; 893.60]
Inp	893.60		NIST
Inp	871.00		NIST
Inp	893.60		NIST
I	[1358.00; 1366.00]
I	1366.00		NIST
I	1363.00		NIST
I	1358.00		NIST
I	1366.00		NIST
Tboil	432.76	K	Relay (1.0) Calculated Property
Tc	628.64	K	Relay (1.0) Calculated Property
Tfus	260.89	K	Relay (1.0) Calculated Property
Vc	0.407	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	[245.77; 297.87]	J/mol×K	[484.05; 661.90]
Cp,gas	245.77	J/mol×K	484.05	Joback Calculated Property
Cp,gas	255.64	J/mol×K	513.69	Joback Calculated Property
Cp,gas	265.01	J/mol×K	543.33	Joback Calculated Property
Cp,gas	273.91	J/mol×K	572.97	Joback Calculated Property
Cp,gas	282.35	J/mol×K	602.61	Joback Calculated Property
Cp,gas	290.33	J/mol×K	632.25	Joback Calculated Property
Cp,gas	297.87	J/mol×K	661.90	Joback Calculated Property
η	[0.0001622; 0.0439653]	Pa×s	[262.95; 484.05]
η	0.0439653	Pa×s	262.95	Joback Calculated Property
η	0.0097354	Pa×s	299.80	Joback Calculated Property
η	0.0029987	Pa×s	336.65	Joback Calculated Property
η	0.0011653	Pa×s	373.50	Joback Calculated Property
η	0.0005366	Pa×s	410.35	Joback Calculated Property
η	0.0002808	Pa×s	447.20	Joback Calculated Property
η	0.0001622	Pa×s	484.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-hydroxy-3-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.
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