Chemical Properties of 3-Methylglutakonic acid dimethyl ester

InChI

InChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h4H,5H2,1-3H3/b6-4+

InChI Key

GBQBEQOEGMZCOH-GQCTYLIASA-N

Formula

C8H12O4

SMILES

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

Molecular Weight¹

172.18

Other Names

• 3-Methyl-pent-2-enedioic acid dimethyl ester, E
• trans-2-Pentenedioate, 3-methyl, dimethyl ester

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-717.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.11	kJ/mol	Joback Calculated Property
ΔvapH°	68.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-1.33		Relay (1.0) Calculated Property
logPoct/wat	0.669		Crippen Calculated Property
McVol	134.160	ml/mol	McGowan Calculated Property
Pc	2715.50	kPa	Joback Calculated Property
Inp	[1195.00; 1198.00]
Inp	1195.00		NIST
Inp	1198.00		NIST
Tboil	487.51	K	Relay (1.0) Calculated Property
Tfus	259.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[296.12; 357.88]	J/mol×K	[503.12; 692.52]
Cp,gas	296.12	J/mol×K	503.12	Joback Calculated Property
Cp,gas	307.79	J/mol×K	534.69	Joback Calculated Property
Cp,gas	318.90	J/mol×K	566.25	Joback Calculated Property
Cp,gas	329.46	J/mol×K	597.82	Joback Calculated Property
Cp,gas	339.48	J/mol×K	629.39	Joback Calculated Property
Cp,gas	348.95	J/mol×K	660.95	Joback Calculated Property
Cp,gas	357.88	J/mol×K	692.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylglutakonic acid dimethyl ester.

Sources

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

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