Chemical Properties of 2-Butenedioic acid (E)-, dibutyl ester (CAS 105-75-9)

InChI

InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

InChI Key

JBSLOWBPDRZSMB-BQYQJAHWSA-N

Formula

C12H20O4

SMILES

CCCCOC(=O)C=CC(=O)OCCCC

Molecular Weight¹

228.28

CAS

105-75-9

Other Names

• Fumaric acid, dibutyl ester
• Butyl fumarate
• Dibutyl fumarate
• RC Comonomer DBF
• Staflex DBF
• Dibutylester kyseliny fumarove
• Dibutyl ester of fumaric acid
• Di-n-butyl fumarate
• Bisomer DBF
• 2-Butenedioic acid (2E)-, 1,4-dibutyl ester
• 2-Butenedioic acid (2E)-, dibutyl ester
• NSC 140
• Dibutyl (2e)-2-butenedioate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.7418		Relay (1.0) Calculated Property
ΔfH°gas	-819.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.78	kJ/mol	Joback Calculated Property
ΔvapH°	75.09	kJ/mol	Relay (1.0) Calculated Property
IE	10.09	eV	Relay (1.0) Calculated Property
log10WS	-3.66		Relay (1.0) Calculated Property
logPoct/wat	2.229		Crippen Calculated Property
McVol	190.520	ml/mol	McGowan Calculated Property
Pc	1877.28	kPa	Joback Calculated Property
Inp	[1556.00; 1558.00]
Inp	1556.00		NIST
Inp	1558.00		NIST
Inp	1558.00		NIST
Tboil	536.51	K	Relay (1.0) Calculated Property
Tc	696.10	K	Relay (1.0) Calculated Property
Tfus	[254.95; 255.25]	K
Tfus	254.95 ± 0.30	K	NIST
Tfus	255.25 ± 0.20	K	NIST
Vc	0.718	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[484.05; 560.80]	J/mol×K	[594.76; 773.53]
Cp,gas	484.05	J/mol×K	594.76	Joback Calculated Property
Cp,gas	498.59	J/mol×K	624.56	Joback Calculated Property
Cp,gas	512.42	J/mol×K	654.35	Joback Calculated Property
Cp,gas	525.55	J/mol×K	684.15	Joback Calculated Property
Cp,gas	537.98	J/mol×K	713.94	Joback Calculated Property
Cp,gas	549.72	J/mol×K	743.74	Joback Calculated Property
Cp,gas	560.80	J/mol×K	773.53	Joback Calculated Property
η	[0.0001087; 0.0036635]	Pa×s	[304.58; 594.76]
η	0.0036635	Pa×s	304.58	Joback Calculated Property
η	0.0013640	Pa×s	352.94	Joback Calculated Property
η	0.0006444	Pa×s	401.31	Joback Calculated Property
η	0.0003577	Pa×s	449.67	Joback Calculated Property
η	0.0002226	Pa×s	498.03	Joback Calculated Property
η	0.0001507	Pa×s	546.40	Joback Calculated Property
η	0.0001087	Pa×s	594.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenedioic acid (E)-, dibutyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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