Chemical Properties of Butanedioic acid, methyl-, dimethyl ester (CAS 1604-11-1)

InChI

InChI=1S/C7H12O4/c1-5(7(9)11-3)4-6(8)10-2/h5H,4H2,1-3H3

InChI Key

NFOQJNGQQXICBY-UHFFFAOYSA-N

Formula

C7H12O4

SMILES

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

Molecular Weight¹

160.17

CAS

1604-11-1

Other Names

• Succinic acid, methyl-, dimethyl ester
• Dimethyl methylsuccinate
• Dimethyl 2-methylsuccinate
• Methylsuccinic acid dimethyl ester
• Butanedioic acid, 2-methyl-, dimethyl ester
• 2-Methyl-succinic acid dimethyl ester
• Ethyl methyl ester of butanedioic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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	0.5182		Relay (1.0) Calculated Property
ΔfH°gas	-798.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.10	kJ/mol	Joback Calculated Property
ΔvapH°	60.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.92	eV	Relay (1.0) Calculated Property
log10WS	-0.92		Relay (1.0) Calculated Property
logPoct/wat	0.359		Crippen Calculated Property
McVol	124.370	ml/mol	McGowan Calculated Property
Pc	2853.57	kPa	Joback Calculated Property
Inp	[1035.00; 1066.90]
Inp	1066.90		NIST
Inp	1035.00		NIST
Inp	1035.00		NIST
Tboil	469.20	K	NIST
Tc	636.35	K	Relay (1.0) Calculated Property
Tfus	250.52	K	Relay (1.0) Calculated Property
Vc	0.465	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[186.34; 397.22]	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			4.56610e+01
Coefficient B			5.65160e-01
Coefficient C			-1.71000e-04
Coefficient D			-4.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.34	J/mol×K	273.00	Calculated Property
Cp,gas	222.31	J/mol×K	353.78	Calculated Property
Cp,gas	255.47	J/mol×K	434.56	Calculated Property
Cp,gas	285.66	J/mol×K	515.33	Calculated Property
Cp,gas	312.77	J/mol×K	596.11	Calculated Property
Cp,gas	336.65	J/mol×K	676.89	Calculated Property
Cp,gas	357.17	J/mol×K	757.67	Calculated Property
Cp,gas	374.20	J/mol×K	838.44	Calculated Property
Cp,gas	387.59	J/mol×K	919.22	Calculated Property
Cp,gas	397.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0088363; 0.0002351]	Pa×s	[238.31; 461.58]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.22268e+01
Coefficient B			1.78682e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			238.31
Temperature range, max.			461.58
η	0.0088363	Pa×s	238.31	Calculated Property
η	0.0043577	Pa×s	263.12	Calculated Property
η	0.0024275	Pa×s	287.92	Calculated Property
η	0.0014837	Pa×s	312.73	Calculated Property
η	0.0009750	Pa×s	337.54	Calculated Property
η	0.0006786	Pa×s	362.35	Calculated Property
η	0.0004947	Pa×s	387.15	Calculated Property
η	0.0003747	Pa×s	411.96	Calculated Property
η	0.0002929	Pa×s	436.77	Calculated Property
η	0.0002351	Pa×s	461.58	Calculated Property

Similar Compounds

Find more compounds similar to Butanedioic acid, methyl-, dimethyl ester.

Sources

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

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