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

• Butyric acid, 3-hydroxy-3-methyl-, methyl ester
• (CH3)2C(OH)CH2C(O)OCH3
• Methyl 3-hydroxy-3-methylbutanoate
• «beta»-Hydroxyisovaleric acid, methyl ester
• Methyl 3-methyl 3-hydroxybutanoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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
ΔfG°	-368.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-572.95	kJ/mol	Joback Calculated Property
ΔfusH°	10.76	kJ/mol	Joback Calculated Property
ΔvapH°	53.49	kJ/mol	Joback Calculated Property
log10WS	-0.57		Crippen Calculated Property
logPoct/wat	0.320		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3731.66	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
Tboil	501.92	K	Joback Calculated Property
Tc	682.72	K	Joback Calculated Property
Tfus	292.78	K	Joback Calculated Property
Vc	0.404	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.95; 299.73]	J/mol×K	[501.92; 682.72]
Cp,gas	248.95	J/mol×K	501.92	Joback Calculated Property
Cp,gas	258.51	J/mol×K	532.05	Joback Calculated Property
Cp,gas	267.61	J/mol×K	562.19	Joback Calculated Property
Cp,gas	276.27	J/mol×K	592.32	Joback Calculated Property
Cp,gas	284.51	J/mol×K	622.45	Joback Calculated Property
Cp,gas	292.32	J/mol×K	652.58	Joback Calculated Property
Cp,gas	299.73	J/mol×K	682.72	Joback Calculated Property
η	[0.0001543; 0.0147388]	Pa×s	[292.78; 501.92]
η	0.0147388	Pa×s	292.78	Joback Calculated Property
η	0.0046012	Pa×s	327.64	Joback Calculated Property
η	0.0017968	Pa×s	362.49	Joback Calculated Property
η	0.0008275	Pa×s	397.35	Joback Calculated Property
η	0.0004319	Pa×s	432.21	Joback Calculated Property
η	0.0002484	Pa×s	467.06	Joback Calculated Property
η	0.0001543	Pa×s	501.92	Joback Calculated Property

Similar Compounds

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

Sources

• 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.