Chemical Properties of Butanoic acid, 3-hydroxy-, ethyl ester (CAS 5405-41-4)

InChI

InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3

InChI Key

OMSUIQOIVADKIM-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

CCOC(=O)CC(C)O

Molecular Weight¹

132.16

CAS

5405-41-4

Other Names

• 3-hydroxybutanoic acid ethyl ester
• 3-hydroxybutyric acid, ethyl ester
• Butanoic acid, 3-hydroxy-, ethyl ester, (.+/-.)-
• Butyric acid, «beta»-hydroxy-, ethyl ester
• CH3CH(OH)CH2C(O)OC2H5
• DL-3-Hydroxy-n-butyrate ethyl ester
• Ethyl DL-3-hydroxybutyrate
• Ethyl beta-hydroxybutyrate
• Ethyl «beta»-hydroxybutyrate
• Ethyl-dl-beta-hydroxy n-butyrate
• Ethyl-dl-«beta»-hydroxy n-butyrate
• NSC 42916
• NSC 8115
• butyric acid, 3-hydroxy-, ethyl ester
• dl-«beta»-Hydroxy-n-butyric acid ethyl ester
• ethyl .beta.-hydroxybutyrate
• ethyl 3-hydroxybutanoate
• ethyl 3-hydroxybutyrate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	-373.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-569.48	kJ/mol	Joback Calculated Property
ΔfusH°	14.65	kJ/mol	Joback Calculated Property
ΔvapH°	55.90 ± 0.60	kJ/mol	NIST
log10WS	-0.57		Crippen Calculated Property
logPoct/wat	0.320		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3682.02	kPa	Joback Calculated Property
Inp	[907.00; 966.00]
Inp	920.00		NIST
Inp	945.00		NIST
Inp	949.00		NIST
Inp	943.00		NIST
Inp	945.00		NIST
Inp	945.00		NIST
Inp	943.00		NIST
Inp	907.00		NIST
Inp	938.00		NIST
Inp	945.00		NIST
Inp	907.00		NIST
Inp	912.00		NIST
Inp	921.00		NIST
Inp	928.00		NIST
Inp	964.00		NIST
Inp	913.00		NIST
Inp	915.00		NIST
Inp	911.00		NIST
Inp	933.00		NIST
Inp	912.00		NIST
Inp	908.00		NIST
Inp	912.00		NIST
Inp	943.00		NIST
Inp	945.00		NIST
Inp	937.00		NIST
Inp	966.00		NIST
Inp	949.00		NIST
Inp	949.00		NIST
Inp	945.00		NIST
Inp	931.00		NIST
Inp	914.00		NIST
Inp	949.00		NIST
Inp	943.00		NIST
Inp	949.00		NIST
I	[1472.00; 1546.00]
I	1484.00		NIST
I	1522.00		NIST
I	1521.00		NIST
I	1524.00		NIST
I	1505.00		NIST
I	Outlier 1472.00		NIST
I	1518.00		NIST
I	1484.00		NIST
I	1501.00		NIST
I	1515.00		NIST
I	1521.00		NIST
I	1501.00		NIST
I	1522.00		NIST
I	1519.00		NIST
I	1524.00		NIST
I	1522.00		NIST
I	1499.00		NIST
I	1512.00		NIST
I	1513.00		NIST
I	1524.00		NIST
I	1524.00		NIST
I	1497.00		NIST
I	1540.00		NIST
I	1524.00		NIST
I	1527.00		NIST
I	1483.00		NIST
I	1483.00		NIST
I	1512.00		NIST
I	1501.00		NIST
I	1524.00		NIST
I	1503.00		NIST
I	Outlier 1546.00		NIST
I	1540.00		NIST
I	1508.00		NIST
I	1513.00		NIST
I	1534.00		NIST
I	1490.00		NIST
I	1507.00		NIST
I	1542.00		NIST
I	1513.00		NIST
I	1530.00		NIST
I	1532.00		NIST
I	1502.00		NIST
I	1490.00		NIST
I	1515.00		NIST
I	1516.00		NIST
I	1515.00		NIST
I	1516.00		NIST
I	1513.00		NIST
I	1514.00		NIST
I	1524.00		NIST
I	1490.00		NIST
I	1507.00		NIST
I	1521.00		NIST
I	1490.00		NIST
I	1524.00		NIST
I	1522.00		NIST
I	1525.00		NIST
I	1524.00		NIST
I	1527.00		NIST
I	1513.00		NIST
I	1521.00		NIST
I	1484.00		NIST
Tboil	443.20	K	NIST
Tc	679.05	K	Joback Calculated Property
Tfus	275.36	K	Joback Calculated Property
Vc	0.408	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.76; 295.29]	J/mol×K	[504.71; 679.05]
Cp,gas	245.76	J/mol×K	504.71	Joback Calculated Property
Cp,gas	254.84	J/mol×K	533.77	Joback Calculated Property
Cp,gas	263.60	J/mol×K	562.82	Joback Calculated Property
Cp,gas	272.02	J/mol×K	591.88	Joback Calculated Property
Cp,gas	280.10	J/mol×K	620.94	Joback Calculated Property
Cp,gas	287.86	J/mol×K	649.99	Joback Calculated Property
Cp,gas	295.29	J/mol×K	679.05	Joback Calculated Property
η	[0.0001487; 0.0210426]	Pa×s	[275.36; 504.71]
η	0.0210426	Pa×s	275.36	Joback Calculated Property
η	0.0055735	Pa×s	313.59	Joback Calculated Property
η	0.0019703	Pa×s	351.81	Joback Calculated Property
η	0.0008540	Pa×s	390.03	Joback Calculated Property
η	0.0004297	Pa×s	428.26	Joback Calculated Property
η	0.0002420	Pa×s	466.49	Joback Calculated Property
η	0.0001487	Pa×s	504.71	Joback Calculated Property
ΔvapH	55.90	kJ/mol	298.15	Applica...

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Application of correlation-gas chromatography to evaluate the vaporization enthalpy of a component in an equilibrium mixture
• Joback Method
• McGowan Method
• NIST Webbook

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