Chemical Properties of Diisobutyl oxalate (CAS 2050-61-5)

InChI

InChI=1S/C10H18O4/c1-7(2)5-13-9(11)10(12)14-6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

GJRRTUSXQPXVES-UHFFFAOYSA-N

Formula

C10H18O4

SMILES

CC(C)COC(=O)C(=O)OCC(C)C

Molecular Weight¹

202.25

CAS

2050-61-5

Other Names

• Oxalic acid, diisobutyl ester

• 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	0.6862		Relay (1.0) Calculated Property
ΔfH°gas	-844.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.35	kJ/mol	Joback Calculated Property
ΔvapH°	66.02	kJ/mol	Relay (1.0) Calculated Property
IE	9.88	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Relay (1.0) Calculated Property
logPoct/wat	1.385		Crippen Calculated Property
McVol	166.640	ml/mol	McGowan Calculated Property
Pc	2159.31	kPa	Joback Calculated Property
Inp	[1236.00; 1236.00]
Inp	1236.00		NIST
Inp	1236.00		NIST
Tboil	505.85	K	Relay (1.0) Calculated Property
Tc	652.45	K	Relay (1.0) Calculated Property
Tfus	246.91	K	Relay (1.0) Calculated Property
Vc	0.647	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[249.67; 552.53]	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			4.12520e+01
Coefficient B			8.56080e-01
Coefficient C			-3.37400e-04
Coefficient D			-7.40000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.67	J/mol×K	273.00	Calculated Property
Cp,gas	301.56	J/mol×K	353.78	Calculated Property
Cp,gas	348.94	J/mol×K	434.56	Calculated Property
Cp,gas	391.80	J/mol×K	515.33	Calculated Property
Cp,gas	430.11	J/mol×K	596.11	Calculated Property
Cp,gas	463.84	J/mol×K	676.89	Calculated Property
Cp,gas	492.97	J/mol×K	757.67	Calculated Property
Cp,gas	517.48	J/mol×K	838.44	Calculated Property
Cp,gas	537.34	J/mol×K	919.22	Calculated Property
Cp,gas	552.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0107870; 0.0001885]	Pa×s	[257.12; 507.99]	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			-1.27245e+01
Coefficient B			2.10712e+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.			257.12
Temperature range, max.			507.99
η	0.0107870	Pa×s	257.12	Calculated Property
η	0.0048395	Pa×s	284.99	Calculated Property
η	0.0025045	Pa×s	312.87	Calculated Property
η	0.0014436	Pa×s	340.74	Calculated Property
η	0.0009044	Pa×s	368.62	Calculated Property
η	0.0006051	Pa×s	396.49	Calculated Property
η	0.0004268	Pa×s	424.36	Calculated Property
η	0.0003143	Pa×s	452.24	Calculated Property
η	0.0002398	Pa×s	480.11	Calculated Property
η	0.0001885	Pa×s	507.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.14; 100.58]	kPa	[336.40; 502.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64370e+01
Coefficient B			-5.48463e+03
Coefficient C			-3.89250e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			336.40
Temperature range, max.			502.70
Pvap	0.14	kPa	336.40	Calculated Property
Pvap	0.40	kPa	354.88	Calculated Property
Pvap	1.04	kPa	373.36	Calculated Property
Pvap	2.45	kPa	391.83	Calculated Property
Pvap	5.31	kPa	410.31	Calculated Property
Pvap	10.69	kPa	428.79	Calculated Property
Pvap	20.20	kPa	447.27	Calculated Property
Pvap	36.12	kPa	465.74	Calculated Property
Pvap	61.57	kPa	484.22	Calculated Property
Pvap	100.58	kPa	502.70	Calculated Property

Similar Compounds

Find more compounds similar to Diisobutyl oxalate.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.