Chemical Properties of Butanoic acid, 3-hydroxy-, methyl ester (CAS 1487-49-6)

InChI

InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3

InChI Key

LDLDJEAVRNAEBW-UHFFFAOYSA-N

Formula

C5H10O3

SMILES

COC(=O)CC(C)O

Molecular Weight¹

118.13

CAS

1487-49-6

Other Names

• Butyric acid, 3-hydroxy-, methyl ester
• Methyl 3-hydroxybutanoate
• Methyl «beta»-hydroxybutyrate
• Methyl 3-hydroxybutyrate
• CH3CH(OH)CH2C(O)OCH3
• «beta»-Hydroxybutyric acid, methyl ester
• (.+/-.)-3-Hydroxybuytyric acid, methyl ester

• 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°	-381.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-548.84	kJ/mol	Joback Calculated Property
ΔfusH°	12.06	kJ/mol	Joback Calculated Property
ΔvapH°	52.17	kJ/mol	Joback Calculated Property
log10WS	-0.15		Crippen Calculated Property
logPoct/wat	-0.070		Crippen Calculated Property
McVol	94.620	ml/mol	McGowan Calculated Property
Pc	4151.61	kPa	Joback Calculated Property
Inp	[820.00; 882.50]
Inp	864.00		NIST
Inp	858.00		NIST
Inp	820.00		NIST
Inp	859.00		NIST
Inp	882.50		NIST
Inp	826.00		NIST
I	[1445.00; 1484.00]
I	1475.00		NIST
I	1461.00		NIST
I	1465.00		NIST
I	1478.00		NIST
I	1475.00		NIST
I	1460.00		NIST
I	1460.00		NIST
I	1459.00		NIST
I	1460.00		NIST
I	1454.00		NIST
I	1466.00		NIST
I	1467.00		NIST
I	Outlier 1445.00		NIST
I	Outlier 1484.00		NIST
I	1454.00		NIST
I	1460.00		NIST
I	1468.00		NIST
I	1475.00		NIST
I	1460.00		NIST
I	1454.00		NIST
Tboil	481.83	K	Joback Calculated Property
Tc	657.66	K	Joback Calculated Property
Tfus	264.09	K	Joback Calculated Property
Vc	0.352	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[204.80; 248.43]	J/mol×K	[481.83; 657.66]
Cp,gas	204.80	J/mol×K	481.83	Joback Calculated Property
Cp,gas	212.77	J/mol×K	511.13	Joback Calculated Property
Cp,gas	220.46	J/mol×K	540.44	Joback Calculated Property
Cp,gas	227.87	J/mol×K	569.74	Joback Calculated Property
Cp,gas	235.00	J/mol×K	599.05	Joback Calculated Property
Cp,gas	241.86	J/mol×K	628.35	Joback Calculated Property
Cp,gas	248.43	J/mol×K	657.66	Joback Calculated Property
η	[0.0001769; 0.0255824]	Pa×s	[264.09; 481.83]
η	0.0255824	Pa×s	264.09	Joback Calculated Property
η	0.0067671	Pa×s	300.38	Joback Calculated Property
η	0.0023843	Pa×s	336.67	Joback Calculated Property
η	0.0010292	Pa×s	372.96	Joback Calculated Property
η	0.0005156	Pa×s	409.25	Joback Calculated Property
η	0.0002891	Pa×s	445.54	Joback Calculated Property
η	0.0001769	Pa×s	481.83	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.