Chemical Properties of Diethyl butylmalonate (CAS 133-08-4)

InChI

InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3

InChI Key

RPNFNBGRHCUORR-UHFFFAOYSA-N

Formula

C11H20O4

SMILES

CCCCC(C(=O)OCC)C(=O)OCC

Molecular Weight¹

216.27

CAS

133-08-4

Other Names

• Malonic acid, butyl-, diethyl ester
• Butylmalonic acid diethyl ester
• Diethyl n-butylmalonate
• Ethyl butylmalonate
• Diethyl normal-butylmalonate
• n-Butylmalonic acid diethyl ester
• Propanedioic acid, butyl-, diethyl ester
• Diethyl 2-butylmalonate
• Butylpropanedioic acid diethyl ester

• 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.
• 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	0.6278		Relay (1.0) Calculated Property
ΔfG°	-581.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-903.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.46	kJ/mol	Joback Calculated Property
ΔvapH°	71.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.73	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	1.919		Crippen Calculated Property
McVol	180.730	ml/mol	McGowan Calculated Property
Pc	1964.82	kPa	Joback Calculated Property
Inp	[1323.00; 1323.00]
Inp	1323.00		NIST
Inp	1323.00		NIST
Tboil	[510.70; 511.00]	K
Tboil	510.70	K	NIST
Tboil	511.00 ± 6.00	K	NIST
Tc	685.00	K	Relay (1.0) Calculated Property
Tfus	213.72	K	Relay (1.0) Calculated Property
Vc	0.674	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[271.19; 603.59]	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			4.20250e+01
Coefficient B			9.45160e-01
Coefficient C			-3.88600e-04
Coefficient D			5.00000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	271.19	J/mol×K	273.00	Calculated Property
Cp,gas	327.99	J/mol×K	353.78	Calculated Property
Cp,gas	379.78	J/mol×K	434.56	Calculated Property
Cp,gas	426.58	J/mol×K	515.33	Calculated Property
Cp,gas	468.42	J/mol×K	596.11	Calculated Property
Cp,gas	505.30	J/mol×K	676.89	Calculated Property
Cp,gas	537.24	J/mol×K	757.67	Calculated Property
Cp,gas	564.25	J/mol×K	838.44	Calculated Property
Cp,gas	586.37	J/mol×K	919.22	Calculated Property
Cp,gas	603.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0061690; 0.0001900]	Pa×s	[283.39; 520.80]	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			-1.27224e+01
Coefficient B			2.16346e+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.			283.39
Temperature range, max.			520.80
η	0.0061690	Pa×s	283.39	Calculated Property
η	0.0032201	Pa×s	309.77	Calculated Property
η	0.0018614	Pa×s	336.15	Calculated Property
η	0.0011654	Pa×s	362.53	Calculated Property
η	0.0007774	Pa×s	388.91	Calculated Property
η	0.0005460	Pa×s	415.29	Calculated Property
η	0.0004000	Pa×s	441.66	Calculated Property
η	0.0003035	Pa×s	468.04	Calculated Property
η	0.0002372	Pa×s	494.42	Calculated Property
η	0.0001900	Pa×s	520.80	Calculated Property

Similar Compounds

Find more compounds similar to Diethyl butylmalonate.

Sources

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

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