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

• ω : Acentric Factor.
• 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).
• 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	0.6340		Relay (1.0) Calculated Property
ΔfG°	-449.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-684.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.23	kJ/mol	Joback Calculated Property
ΔvapH°	55.90 ± 0.60	kJ/mol	NIST
IE	10.14	eV	Relay (1.0) Calculated Property
log10WS	0.26		Relay (1.0) Calculated Property
logPoct/wat	0.320		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3505.43	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
Inp	920.00		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	1513.00		NIST
I	1521.00		NIST
I	1524.00		NIST
I	1527.00		NIST
I	1484.00		NIST
Tboil	443.20	K	NIST
Tc	629.71	K	Relay (1.0) Calculated Property
Tfus	244.70	K	Relay (1.0) Calculated Property
Vc	0.416	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[242.73; 293.23]	J/mol×K	[486.84; 658.27]
Cp,gas	242.73	J/mol×K	486.84	Joback Calculated Property
Cp,gas	252.05	J/mol×K	515.41	Joback Calculated Property
Cp,gas	261.01	J/mol×K	543.98	Joback Calculated Property
Cp,gas	269.60	J/mol×K	572.55	Joback Calculated Property
Cp,gas	277.84	J/mol×K	601.12	Joback Calculated Property
Cp,gas	285.71	J/mol×K	629.70	Joback Calculated Property
Cp,gas	293.23	J/mol×K	658.27	Joback Calculated Property
η	[0.0001535; 0.0685791]	Pa×s	[245.53; 486.84]
η	0.0685791	Pa×s	245.53	Joback Calculated Property
η	0.0121260	Pa×s	285.75	Joback Calculated Property
η	0.0032880	Pa×s	325.97	Joback Calculated Property
η	0.0011875	Pa×s	366.18	Joback Calculated Property
η	0.0005247	Pa×s	406.40	Joback Calculated Property
η	0.0002686	Pa×s	446.62	Joback Calculated Property
η	0.0001535	Pa×s	486.84	Joback Calculated Property
ΔvapH	55.90	kJ/mol	298.15	Application of correlation-gas chromatography to evaluate the vaporization enthalpy of a component in an equilibrium mixture

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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