Chemical Properties of 2-Pentenedioic acid, 2-methyl-, dimethyl ester (CAS 72718-96-8)

InChI

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

InChI Key

NMQOICPWQBMMFF-GQCTYLIASA-N

Formula

C8H12O4

SMILES

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

Molecular Weight¹

172.18

CAS

72718-96-8

Other Names

• 2-Methyl-pent-2-enedioic acid dimethyl ester
• Dimethyl 2-methyl-2-pentenedioate

• 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).
• 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	-711.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.11	kJ/mol	Joback Calculated Property
ΔvapH°	66.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.58	eV	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	[1163.00; 1163.00]
Inp	1163.00		NIST
Inp	1163.00		NIST
Inp	1163.00		NIST
Tboil	486.16	K	Relay (1.0) Calculated Property
Tfus	258.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.02; 417.42]	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			3.25610e+01
Coefficient B			6.74160e-01
Coefficient C			-3.08300e-04
Coefficient D			1.90000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.02	J/mol×K	273.00	Calculated Property
Cp,gas	233.32	J/mol×K	353.78	Calculated Property
Cp,gas	268.86	J/mol×K	434.56	Calculated Property
Cp,gas	300.70	J/mol×K	515.33	Calculated Property
Cp,gas	328.91	J/mol×K	596.11	Calculated Property
Cp,gas	353.53	J/mol×K	676.89	Calculated Property
Cp,gas	374.63	J/mol×K	757.67	Calculated Property
Cp,gas	392.27	J/mol×K	838.44	Calculated Property
Cp,gas	406.52	J/mol×K	919.22	Calculated Property
Cp,gas	417.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentenedioic acid, 2-methyl-, 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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