Chemical Properties of Ethanedioic acid, bis(3-methylbutyl) ester (CAS 2051-00-5)

InChI

InChI=1S/C12H22O4/c1-9(2)5-7-15-11(13)12(14)16-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

HCUOPEBHVAVNIE-UHFFFAOYSA-N

Formula

C12H22O4

SMILES

CC(C)CCOC(=O)C(=O)OCCC(C)C

Molecular Weight¹

230.30

CAS

2051-00-5

Other Names

• Di-iso-amyl oxalate
• diisopentyl oxalate

• 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).
• 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	0.7466		Relay (1.0) Calculated Property
ΔfH°gas	-873.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.53	kJ/mol	Joback Calculated Property
ΔvapH°	75.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.86	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	2.165		Crippen Calculated Property
McVol	194.820	ml/mol	McGowan Calculated Property
Pc	1820.06	kPa	Joback Calculated Property
Inp	[1443.00; 1443.00]
Inp	1443.00		NIST
Inp	1443.00		NIST
Tboil	532.98	K	Relay (1.0) Calculated Property
Tc	685.37	K	Relay (1.0) Calculated Property
Tfus	226.85	K	Relay (1.0) Calculated Property
Vc	0.742	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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[504.52; 587.12]	J/mol×K	[589.72; 768.12]
Cp,gas	504.52	J/mol×K	589.72	Joback Calculated Property
Cp,gas	520.11	J/mol×K	619.45	Joback Calculated Property
Cp,gas	534.97	J/mol×K	649.19	Joback Calculated Property
Cp,gas	549.10	J/mol×K	678.92	Joback Calculated Property
Cp,gas	562.50	J/mol×K	708.65	Joback Calculated Property
Cp,gas	575.17	J/mol×K	738.39	Joback Calculated Property
Cp,gas	587.12	J/mol×K	768.12	Joback Calculated Property
η	[0.0001116; 0.0083572]	Pa×s	[279.66; 589.72]
η	0.0083572	Pa×s	279.66	Joback Calculated Property
η	0.0023233	Pa×s	331.34	Joback Calculated Property
η	0.0009123	Pa×s	383.01	Joback Calculated Property
η	0.0004474	Pa×s	434.69	Joback Calculated Property
η	0.0002553	Pa×s	486.37	Joback Calculated Property
η	0.0001623	Pa×s	538.04	Joback Calculated Property
η	0.0001116	Pa×s	589.72	Joback Calculated Property
ΔvapH	58.60	kJ/mol	448.00	NIST

Similar Compounds

Find more compounds similar to Ethanedioic acid, bis(3-methylbutyl) 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.
These property values are available through the Cheméo API. A free account gives you an access key.