Chemical Properties of ETHYL 3-HYDROXY-3-METHYLBUTANOATE

InChI

InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3

InChI Key

HKEDUIGHSRRIKD-UHFFFAOYSA-N

Formula

C7H14O3

SMILES

CCOC(=O)CC(C)(C)O

Molecular Weight¹

146.19

Other Names

• (CH3)2C(OH)CH2C(O)OC2H5
• Butanoic acid, 3-hydroxy-3-methyl-, ethyl ester
• Ethyl 3-methyl 3-hydroxy-butanoate
• ethyl 3-hydroxy-3-methylbutyrate

• 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).
• 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_p : 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	0.6608		Relay (1.0) Calculated Property
ΔfG°	-436.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-720.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.93	kJ/mol	Joback Calculated Property
ΔvapH°	64.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.98	eV	Relay (1.0) Calculated Property
log10WS	-0.03		Relay (1.0) Calculated Property
logPoct/wat	0.710		Crippen Calculated Property
McVol	122.800	ml/mol	McGowan Calculated Property
Pc	3177.55	kPa	Joback Calculated Property
Inp	[920.00; 955.00]
Inp	926.00		NIST
Inp	926.00		NIST
Inp	920.00		NIST
Inp	955.00		NIST
Inp	929.00		NIST
Inp	930.00		NIST
Inp	955.00		NIST
Inp	930.00		NIST
Ip	[1400.00; 1407.00]
Ip	1400.00		NIST
Ip	1407.00		NIST
Ip	1407.00		NIST
Tboil	441.90	K	Relay (1.0) Calculated Property
Tc	640.30	K	Relay (1.0) Calculated Property
Tfus	263.46	K	Relay (1.0) Calculated Property
Vc	0.467	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.36; 408.71]	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			2.75200e+00
Coefficient B			7.73860e-01
Coefficient C			-4.64600e-04
Coefficient D			9.67000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.36	J/mol×K	273.00	Calculated Property
Cp,gas	222.66	J/mol×K	353.78	Calculated Property
Cp,gas	259.24	J/mol×K	434.56	Calculated Property
Cp,gas	291.40	J/mol×K	515.33	Calculated Property
Cp,gas	319.45	J/mol×K	596.11	Calculated Property
Cp,gas	343.69	J/mol×K	676.89	Calculated Property
Cp,gas	364.43	J/mol×K	757.67	Calculated Property
Cp,gas	381.98	J/mol×K	838.44	Calculated Property
Cp,gas	396.64	J/mol×K	919.22	Calculated Property
Cp,gas	408.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0339385; 0.0001941]	Pa×s	[274.22; 478.23]	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			-1.54881e+01
Coefficient B			3.31941e+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.			274.22
Temperature range, max.			478.23
η	0.0339385	Pa×s	274.22	Calculated Property
η	0.0134679	Pa×s	296.89	Calculated Property
η	0.0060933	Pa×s	319.56	Calculated Property
η	0.0030622	Pa×s	342.22	Calculated Property
η	0.0016763	Pa×s	364.89	Calculated Property
η	0.0009846	Pa×s	387.56	Calculated Property
η	0.0006134	Pa×s	410.23	Calculated Property
η	0.0004015	Pa×s	432.90	Calculated Property
η	0.0002742	Pa×s	455.57	Calculated Property
η	0.0001941	Pa×s	478.23	Calculated Property

Similar Compounds

Find more compounds similar to ETHYL 3-HYDROXY-3-METHYLBUTANOATE.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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