Chemical Properties of Sebacic acid, diisobutyl ester (CAS 18420-46-7)

InChI

InChI=1S/C18H34O4/c1-15(2)13-21-17(19)11-9-7-5-6-8-10-12-18(20)22-14-16(3)4/h15-16H,5-14H2,1-4H3

InChI Key

HMOFGLGHQFZQDS-UHFFFAOYSA-N

Formula

C18H34O4

SMILES

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

Molecular Weight¹

314.46

CAS

18420-46-7

Other Names

• Decanedioic acid, diisobutyl ester
• Diisobutyl sebacate

• 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	0.9329		Relay (1.0) Calculated Property
ΔfH°gas	-1063.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.07	kJ/mol	Joback Calculated Property
ΔvapH°	87.61	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	-4.65		Relay (1.0) Calculated Property
logPoct/wat	4.506		Crippen Calculated Property
McVol	279.360	ml/mol	McGowan Calculated Property
Pc	1172.83	kPa	Joback Calculated Property
Inp	[2157.00; 2157.00]
Inp	2157.00		NIST
Inp	2157.00		NIST
Tboil	594.00	K	Relay (1.0) Calculated Property
Tc	754.26	K	Relay (1.0) Calculated Property
Tfus	269.88	K	Relay (1.0) Calculated Property
Vc	1.083	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	[419.38; 965.26]	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			3.39800e+01
Coefficient B			1.61608e+00
Coefficient C			-7.72600e-04
Coefficient D			8.78000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	419.38	J/mol×K	273.00	Calculated Property
Cp,gas	512.90	J/mol×K	353.78	Calculated Property
Cp,gas	597.56	J/mol×K	434.56	Calculated Property
Cp,gas	673.64	J/mol×K	515.33	Calculated Property
Cp,gas	741.40	J/mol×K	596.11	Calculated Property
Cp,gas	801.13	J/mol×K	676.89	Calculated Property
Cp,gas	853.10	J/mol×K	757.67	Calculated Property
Cp,gas	897.59	J/mol×K	838.44	Calculated Property
Cp,gas	934.89	J/mol×K	919.22	Calculated Property
Cp,gas	965.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035581; 0.0000870]	Pa×s	[347.28; 632.08]	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			-1.38751e+01
Coefficient B			2.86040e+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.			347.28
Temperature range, max.			632.08
η	0.0035581	Pa×s	347.28	Calculated Property
η	0.0017885	Pa×s	378.92	Calculated Property
η	0.0009996	Pa×s	410.57	Calculated Property
η	0.0006071	Pa×s	442.21	Calculated Property
η	0.0003942	Pa×s	473.86	Calculated Property
η	0.0002701	Pa×s	505.50	Calculated Property
η	0.0001936	Pa×s	537.15	Calculated Property
η	0.0001439	Pa×s	568.79	Calculated Property
η	0.0001104	Pa×s	600.43	Calculated Property
η	0.0000870	Pa×s	632.08	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, diisobutyl ester.

Sources

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

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