Chemical Properties of 2-Methyl-but-2-enedioic acid dimethyl ester (CAS 617-53-8)

InChI

InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3

InChI Key

WQEXBUQDXKPVHR-UHFFFAOYSA-N

Formula

C7H10O4

SMILES

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

Molecular Weight¹

158.15

CAS

617-53-8

Other Names

• 2-Methyl-but-2-enedioic acid dimethyl ester, E
• Dimethyl mesaconate
• (E)-2-Methyl-2-butenedioic acid, dimethyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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	0.5190		Relay (1.0) Calculated Property
ΔfH°gas	-706.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.52	kJ/mol	Joback Calculated Property
ΔvapH°	63.04	kJ/mol	Relay (1.0) Calculated Property
IE	10.01	eV	Relay (1.0) Calculated Property
log10WS	-1.36		Relay (1.0) Calculated Property
logPoct/wat	0.279		Crippen Calculated Property
McVol	120.070	ml/mol	McGowan Calculated Property
Pc	3009.03	kPa	Joback Calculated Property
Inp	[1055.00; 1085.00]
Inp	1085.00		NIST
Inp	1085.00		NIST
Inp	1085.00		NIST
Inp	1085.00		NIST
Inp	1075.00		NIST
Inp	Outlier 1055.00		NIST
Inp	1075.00		NIST
Tboil	476.13	K	Relay (1.0) Calculated Property
Tc	656.46	K	Relay (1.0) Calculated Property
Tfus	280.29	K	Relay (1.0) Calculated Property
Vc	0.450	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[172.80; 365.83]	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			3.34700e+01
Coefficient B			5.79160e-01
Coefficient C			-2.53900e-04
Coefficient D			7.10000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	172.80	J/mol×K	273.00	Calculated Property
Cp,gas	206.90	J/mol×K	353.78	Calculated Property
Cp,gas	237.78	J/mol×K	434.56	Calculated Property
Cp,gas	265.47	J/mol×K	515.33	Calculated Property
Cp,gas	289.99	J/mol×K	596.11	Calculated Property
Cp,gas	311.37	J/mol×K	676.89	Calculated Property
Cp,gas	329.61	J/mol×K	757.67	Calculated Property
Cp,gas	344.76	J/mol×K	838.44	Calculated Property
Cp,gas	356.82	J/mol×K	919.22	Calculated Property
Cp,gas	365.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl-but-2-enedioic acid dimethyl 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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