Chemical Properties of Diethyl fumarate (CAS 623-91-6)

InChI

InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

InChI Key

IEPRKVQEAMIZSS-AATRIKPKSA-N

Formula

C8H12O4

SMILES

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

Molecular Weight¹

172.18

CAS

623-91-6

Other Names

• 2-Butenedioic acid (2E)-, 1,4-diethyl ester
• 2-Butenedioic acid (2E)-, diethyl ester
• 2-Butenedioic acid (E)-, diethyl ester
• 2-Butenedioic acid, diethyl ester, (E)-
• Anti-Psoriaticum
• Diethyl (2E)-2-butenedioate
• Diethyl ester of (E)-2-Butenedioic acid
• Diethylester kyseliny fumarove
• Ethyl fumarate
• NSC 20954
• fumaric 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).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor 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	0.5778		Relay (1.0) Calculated Property
ΔfG°	-524.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-750.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.42	kJ/mol	Joback Calculated Property
ΔvapH°	64.14	kJ/mol	Relay (1.0) Calculated Property
IE	10.14	eV	Relay (1.0) Calculated Property
log10WS	-2.19		Relay (1.0) Calculated Property
logPoct/wat	0.669		Crippen Calculated Property
McVol	134.160	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
NFPA Health	1		KDB
Pc	2701.41	kPa	Joback Calculated Property
Inp	[1153.00; 1163.00]
Inp	1163.00		NIST
Inp	1153.00		NIST
Inp	1160.00		NIST
Inp	1160.00		NIST
Ip	[1647.00; 1660.00]
Ip	1647.00		NIST
Ip	1660.00		NIST
Ip	1647.00		NIST
Ip	1660.00		NIST
Tboil	[487.00; 491.70]	K
Tboil	491.00	K	KDB
Tboil	491.70	K	NIST
Tboil	487.00 ± 2.00	K	NIST
Tc	644.40	K	Relay (1.0) Calculated Property
Tfus	277.74	K	Relay (1.0) Calculated Property
Vc	0.507	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[193.86; 417.69]	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			3.22520e+01
Coefficient B			6.74240e-01
Coefficient C			-3.06000e-04
Coefficient D			1.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	193.86	J/mol×K	273.00	Calculated Property
Cp,gas	233.25	J/mol×K	353.78	Calculated Property
Cp,gas	268.87	J/mol×K	434.56	Calculated Property
Cp,gas	300.80	J/mol×K	515.33	Calculated Property
Cp,gas	329.08	J/mol×K	596.11	Calculated Property
Cp,gas	353.77	J/mol×K	676.89	Calculated Property
Cp,gas	374.92	J/mol×K	757.67	Calculated Property
Cp,gas	392.59	J/mol×K	838.44	Calculated Property
Cp,gas	406.83	J/mol×K	919.22	Calculated Property
Cp,gas	417.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0050202; 0.0001965]	Pa×s	[259.50; 482.51]	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			-1.23055e+01
Coefficient B			1.81940e+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.			259.50
Temperature range, max.			482.51
η	0.0050202	Pa×s	259.50	Calculated Property
η	0.0027247	Pa×s	284.28	Calculated Property
η	0.0016311	Pa×s	309.06	Calculated Property
η	0.0010537	Pa×s	333.84	Calculated Property
η	0.0007230	Pa×s	358.61	Calculated Property
η	0.0005209	Pa×s	383.39	Calculated Property
η	0.0003905	Pa×s	408.17	Calculated Property
η	0.0003026	Pa×s	432.95	Calculated Property
η	0.0002410	Pa×s	457.73	Calculated Property
η	0.0001965	Pa×s	482.51	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.14; 101.88]	kPa	[326.15; 492.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			2.93571e+01
Coefficient B			-6.92373e+03
Coefficient C			-1.75617e+00
Coefficient D			9.12753e-07
Coefficient E			0.00000e+00
Temperature range, min.			326.15
Temperature range, max.			492.15
Pvap	0.14	kPa	326.15	Calculated Property
Pvap	0.41	kPa	344.59	Calculated Property
Pvap	1.06	kPa	363.04	Calculated Property
Pvap	2.46	kPa	381.48	Calculated Property
Pvap	5.31	kPa	399.93	Calculated Property
Pvap	10.66	kPa	418.37	Calculated Property
Pvap	20.17	kPa	436.82	Calculated Property
Pvap	36.19	kPa	455.26	Calculated Property
Pvap	61.98	kPa	473.71	Calculated Property
Pvap	101.88	kPa	492.15	Calculated Property
Pvap	[0.13; 100.17]	kPa	[326.40; 491.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63832e+01
Coefficient B			-5.41250e+03
Coefficient C			-3.20900e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			326.40
Temperature range, max.			491.70
Pvap	0.13	kPa	326.40	Calculated Property
Pvap	0.40	kPa	344.77	Calculated Property
Pvap	1.03	kPa	363.13	Calculated Property
Pvap	2.44	kPa	381.50	Calculated Property
Pvap	5.29	kPa	399.87	Calculated Property
Pvap	10.66	kPa	418.23	Calculated Property
Pvap	20.14	kPa	436.60	Calculated Property
Pvap	36.02	kPa	454.97	Calculated Property
Pvap	61.36	kPa	473.33	Calculated Property
Pvap	100.17	kPa	491.70	Calculated Property

Similar Compounds

Find more compounds similar to Diethyl fumarate.

Mixtures

• Propanoic acid + Diethyl fumarate + Water
• Formic acid + Diethyl fumarate + Water
• Carbon dioxide + Diethyl fumarate

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Separation of propionic acid by diethyl carbonate or diethyl malonate or diethyl fumarate and the synergistic effect of phosphorus compounds and amines
• Liquid phase equilibria of (water + formic acid + diethyl carbonate or diethyl malonate or diethyl fumarate) ternary systems at 298.15K and atmospheric pressure
• Determination of Vapor Liquid Equilibria of the Binary System of Sub- and Supercritical CO2 and Diethyl Fumarate
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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