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).
• P_vap : Vapor 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	264.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.742	m3/kmol	Relay (1.0) Calculated Property

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Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[292.09; 655.71]	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			3.94340e+01
Coefficient B			1.04608e+00
Coefficient C			-4.46200e-04
Coefficient D			1.64000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	292.09	J/mol×K	273.00	Calculated Property
Cp,gas	354.39	J/mol×K	353.78	Calculated Property
Cp,gas	411.10	J/mol×K	434.56	Calculated Property
Cp,gas	462.26	J/mol×K	515.33	Calculated Property
Cp,gas	507.93	J/mol×K	596.11	Calculated Property
Cp,gas	548.16	J/mol×K	676.89	Calculated Property
Cp,gas	583.00	J/mol×K	757.67	Calculated Property
Cp,gas	612.51	J/mol×K	838.44	Calculated Property
Cp,gas	636.73	J/mol×K	919.22	Calculated Property
Cp,gas	655.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0135321; 0.0001627]	Pa×s	[264.15; 537.68]	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			-1.29926e+01
Coefficient B			2.29544e+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.			264.15
Temperature range, max.			537.68
η	0.0135321	Pa×s	264.15	Calculated Property
η	0.0055201	Pa×s	294.54	Calculated Property
η	0.0026630	Pa×s	324.94	Calculated Property
η	0.0014553	Pa×s	355.33	Calculated Property
η	0.0008748	Pa×s	385.72	Calculated Property
η	0.0005664	Pa×s	416.11	Calculated Property
η	0.0003891	Pa×s	446.51	Calculated Property
η	0.0002804	Pa×s	476.90	Calculated Property
η	0.0002101	Pa×s	507.29	Calculated Property
η	0.0001627	Pa×s	537.68	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.17]	kPa	[358.60; 538.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66540e+01
Coefficient B			-6.09717e+03
Coefficient C			-3.18910e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			358.60
Temperature range, max.			538.00
Pvap	0.13	kPa	358.60	Calculated Property
Pvap	0.39	kPa	378.53	Calculated Property
Pvap	1.02	kPa	398.47	Calculated Property
Pvap	2.41	kPa	418.40	Calculated Property
Pvap	5.22	kPa	438.33	Calculated Property
Pvap	10.53	kPa	458.27	Calculated Property
Pvap	19.94	kPa	478.20	Calculated Property
Pvap	35.76	kPa	498.13	Calculated Property
Pvap	61.13	kPa	518.07	Calculated Property
Pvap	100.17	kPa	538.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanedioic acid, bis(3-methylbutyl) 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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