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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[160.14; 357.12]	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			3.66100e+00
Coefficient B			6.78860e-01
Coefficient C			-4.10200e-04
Coefficient D			8.48000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.14	J/mol×K	273.00	Calculated Property
Cp,gas	196.24	J/mol×K	353.78	Calculated Property
Cp,gas	228.16	J/mol×K	434.56	Calculated Property
Cp,gas	256.17	J/mol×K	515.33	Calculated Property
Cp,gas	280.54	J/mol×K	596.11	Calculated Property
Cp,gas	301.53	J/mol×K	676.89	Calculated Property
Cp,gas	319.42	J/mol×K	757.67	Calculated Property
Cp,gas	334.46	J/mol×K	838.44	Calculated Property
Cp,gas	346.94	J/mol×K	919.22	Calculated Property
Cp,gas	357.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0439653; 0.0002185]	Pa×s	[262.95; 463.33]	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			-1.53900e+01
Coefficient B			3.22525e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			262.95
Temperature range, max.			463.33
η	0.0439653	Pa×s	262.95	Calculated Property
η	0.0168767	Pa×s	285.21	Calculated Property
η	0.0074419	Pa×s	307.48	Calculated Property
η	0.0036652	Pa×s	329.74	Calculated Property
η	0.0019743	Pa×s	352.01	Calculated Property
η	0.0011448	Pa×s	374.27	Calculated Property
η	0.0007056	Pa×s	396.53	Calculated Property
η	0.0004579	Pa×s	418.80	Calculated Property
η	0.0003104	Pa×s	441.06	Calculated Property
η	0.0002185	Pa×s	463.33	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

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