Chemical Properties of Dimethyl fumarate (CAS 624-49-7)

InChI

InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+

InChI Key

LDCRTTXIJACKKU-ONEGZZNKSA-N

Formula

C6H8O4

SMILES

COC(=O)C=CC(=O)OC

Molecular Weight¹

144.13

CAS

624-49-7

Other Names

• (E)-But-2-enedioic acid dimethyl ester
• (E)-CH3OC(O)CH=CHC(O)OCH3
• 2-Butenedioic acid (2E)-, 1,4-dimethyl ester
• 2-Butenedioic acid (2E)-, dimethyl ester
• 2-Butenedioic acid (E)-, dimethyl ester
• 2-Butenedioic acid, dimethyl ester, (E)-
• Allomaleic acid dimethyl ester
• Boletic acid dimethyl ester
• DIMETHYL MALEATE
• Dimethyl trans-ethylenedicarboxylate
• Dimethylester kyseliny fumarove
• Ethylene, 1,2-bis(methoxycarbonyl)-, trans-
• Fumaric acid, dimethyl ester
• METHYL FUMARATE
• NSC 167432
• NSC 25942
• trans-1,2-Ethylenedicarboxylic acid dimethyl ester
• trans-Butenedioic acid dimethyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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
ΔfG°	-387.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-539.55	kJ/mol	Joback Calculated Property
ΔfusH°	17.07	kJ/mol	Joback Calculated Property
ΔvapH°	47.22	kJ/mol	Joback Calculated Property
IE	[10.50; 10.70]	eV
IE	10.50	eV	NIST
IE	10.70	eV	NIST
log10WS	-2.30		Aq. Sol...
logPoct/wat	-0.111		Crippen Calculated Property
McVol	105.980	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
Inp	[993.00; 997.00]
Inp	993.00		NIST
Inp	993.00		NIST
Inp	993.00		NIST
Inp	994.00		NIST
Inp	993.00		NIST
Inp	997.00		NIST
Inp	997.00		NIST
Inp	993.00		NIST
Tboil	[466.20; 466.40]	K
Tboil	466.40	K	KDB
Tboil	466.20	K	NIST
Tc	689.99	K	Joback Calculated Property
Tfus	[374.70; 376.65]	K
Tfus	374.85	K	KDB
Tfus	376.65	K	Aq. Sol...
Tfus	374.70 ± 0.60	K	NIST
Tfus	375.00 ± 2.00	K	NIST
Tfus	375.00 ± 1.00	K	NIST
Vc	0.400	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[218.65; 265.80]	J/mol×K	[493.42; 689.99]
Cp,gas	218.65	J/mol×K	493.42	Joback Calculated Property
Cp,gas	227.37	J/mol×K	526.18	Joback Calculated Property
Cp,gas	235.76	J/mol×K	558.94	Joback Calculated Property
Cp,gas	243.80	J/mol×K	591.71	Joback Calculated Property
Cp,gas	251.49	J/mol×K	624.47	Joback Calculated Property
Cp,gas	258.82	J/mol×K	657.23	Joback Calculated Property
Cp,gas	265.80	J/mol×K	689.99	Joback Calculated Property
Cp,solid	199.20	J/mol×K	298.00	NIST
η	[0.0002234; 0.0018904]	Pa×s	[296.62; 493.42]
η	0.0018904	Pa×s	296.62	Joback Calculated Property
η	0.0011092	Pa×s	329.42	Joback Calculated Property
η	0.0007168	Pa×s	362.22	Joback Calculated Property
η	0.0004981	Pa×s	395.02	Joback Calculated Property
η	0.0003660	Pa×s	427.82	Joback Calculated Property
η	0.0002809	Pa×s	460.62	Joback Calculated Property
η	0.0002234	Pa×s	493.42	Joback Calculated Property
ΔfusH	[35.15; 35.15]	kJ/mol	[375.00; 375.00]
ΔfusH	35.15	kJ/mol	375.00	NIST
ΔfusH	35.15	kJ/mol	375.00	NIST
ΔfusH	35.15	kJ/mol	375.00	NIST
ΔsubH	85.00 ± 2.00	kJ/mol	283.00	NIST
ΔvapH	53.80	kJ/mol	413.50	NIST
ΔfusS	94.00	J/mol×K	375.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.52; 85.77]	kPa	[361.15; 466.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.83179e+01
Coefficient B			-6.46339e+03
Coefficient C			-1.27978e-04
Coefficient D			1.22359e-10
Temperature range, min.			361.15
Temperature range, max.			466.15
Pvap	1.52	kPa	361.15	Calculated Property
Pvap	2.67	kPa	372.82	Calculated Property
Pvap	4.51	kPa	384.48	Calculated Property
Pvap	7.40	kPa	396.15	Calculated Property
Pvap	11.80	kPa	407.82	Calculated Property
Pvap	18.34	kPa	419.48	Calculated Property
Pvap	27.83	kPa	431.15	Calculated Property
Pvap	41.31	kPa	442.82	Calculated Property
Pvap	60.08	kPa	454.48	Calculated Property
Pvap	85.77	kPa	466.15	Calculated Property

Similar Compounds

Find more compounds similar to Dimethyl fumarate.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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