Chemical Properties of Butanoic acid, 2-hydroxy-3-methyl-, methyl ester

InChI

InChI=1S/C6H12O3/c1-4(2)5(7)6(8)9-3/h4-5,7H,1-3H3

InChI Key

YSGBMDFJWFIEDF-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

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

Molecular Weight¹

132.16

Other Names

• Butanoic acid, 2-hydroxy-3-methyl-, methyl ester
• Methyl 2-hydroxy-3-methylbutanoate
• Methyl 2-hydroxy-3-methylbutyrate
• Methyl 3-methyl 2-hydroxybutanoate

• 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).
• 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	0.5976		Relay (1.0) Calculated Property
ΔfH°gas	-659.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.12	kJ/mol	Joback Calculated Property
ΔvapH°	60.09	kJ/mol	Relay (1.0) Calculated Property
IE	10.16	eV	Relay (1.0) Calculated Property
logPoct/wat	0.176		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3718.02	kPa	Joback Calculated Property
Inp	[889.00; 889.00]
Inp	889.00		NIST
Inp	889.00		NIST
I	[1383.00; 1396.00]
I	1396.00		NIST
I	1383.00		NIST
I	1386.00		NIST
I	1383.00		NIST
I	1396.00		NIST
I	1383.00		NIST
Tboil	420.72	K	Relay (1.0) Calculated Property
Tc	623.23	K	Relay (1.0) Calculated Property
Tfus	290.08	K	Relay (1.0) Calculated Property
Vc	0.396	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[246.04; 296.77]	J/mol×K	[504.27; 682.14]
Cp,gas	246.04	J/mol×K	504.27	Joback Calculated Property
Cp,gas	255.38	J/mol×K	533.92	Joback Calculated Property
Cp,gas	264.36	J/mol×K	563.56	Joback Calculated Property
Cp,gas	272.99	J/mol×K	593.21	Joback Calculated Property
Cp,gas	281.27	J/mol×K	622.85	Joback Calculated Property
Cp,gas	289.19	J/mol×K	652.50	Joback Calculated Property
Cp,gas	296.77	J/mol×K	682.14	Joback Calculated Property
η	[0.0001409; 0.0398736]	Pa×s	[260.36; 504.27]
η	0.0398736	Pa×s	260.36	Joback Calculated Property
η	0.0082434	Pa×s	301.01	Joback Calculated Property
η	0.0024799	Pa×s	341.66	Joback Calculated Property
η	0.0009632	Pa×s	382.31	Joback Calculated Property
η	0.0004487	Pa×s	422.97	Joback Calculated Property
η	0.0002390	Pa×s	463.62	Joback Calculated Property
η	0.0001409	Pa×s	504.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-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.