Chemical Properties of 2-Butynedioic acid, dimethyl ester (CAS 762-42-5)

InChI

InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3

InChI Key

VHILMKFSCRWWIJ-UHFFFAOYSA-N

Formula

C6H6O4

SMILES

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

Molecular Weight¹

142.11

CAS

762-42-5

Other Names

• 1,2-Bis(methoxycarbonyl)acetylene
• 1,2-Bis(methoxycarbonyl)ethyne
• 2-Butynedioic acid, 1,4-dimethyl ester
• Acetylenedicarboxylic acid, dimethyl ester
• Bis(carbomethoxy)acetylene
• Bis(methoxycarbonyl)acetylene
• But-2-ynedioic acid dimethyl ester
• Butynedioic acid dimethyl ester
• Di(carbomethoxy)acetylene
• Dimethyl 1,2-acetylenedicarboxylate
• Dimethyl 2-butynedioate
• Dimethyl acetylenedicarboxylate
• Dimethyl acetylenedicarboxylic acid
• Dimethyl butyne-1,4-dioate
• Dimethyl butynedioate
• Dimethyl ethynedicarboxylate
• Methyl acetylenedicarboxylate
• NSC 14912

• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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

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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[148.54; 283.97]	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			6.58100e+01
Coefficient B			3.14440e-01
Coefficient C			-2.12600e-05
Coefficient D			-7.50200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.54	J/mol×K	273.00	Calculated Property
Cp,gas	171.07	J/mol×K	353.78	Calculated Property
Cp,gas	192.28	J/mol×K	434.56	Calculated Property
Cp,gas	211.94	J/mol×K	515.33	Calculated Property
Cp,gas	229.81	J/mol×K	596.11	Calculated Property
Cp,gas	245.64	J/mol×K	676.89	Calculated Property
Cp,gas	259.22	J/mol×K	757.67	Calculated Property
Cp,gas	270.29	J/mol×K	838.44	Calculated Property
Cp,gas	278.62	J/mol×K	919.22	Calculated Property
Cp,gas	283.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butynedioic acid, dimethyl ester.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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