Chemical Properties of Hexanedioic acid, dioctyl ester (CAS 123-79-5)

InChI

InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3

InChI Key

NEHDRDVHPTWWFG-UHFFFAOYSA-N

Formula

C22H42O4

SMILES

CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC

Molecular Weight¹

370.57

CAS

123-79-5

Other Names

• Adiimoll DO
• Dioctyl adipate
• Dioctyl ester of hexanedioic acid
• Dioctyl hexanedioate
• Hexanedioic acid, 1,6-dioctyl ester
• NSC 16201
• Octyl adipate
• adimoll DO
• adipic acid, dioctyl ester
• di-n-octyl adipate
• hexanedioic acid dioctyl 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).
• I_np : Non-polar retention indices.
• I : 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	1.1212		Relay (1.0) Calculated Property
ΔfH°gas	-1108.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.47	kJ/mol	Joback Calculated Property
ΔvapH°	105.78	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	6.354		Crippen Calculated Property
McVol	335.720	ml/mol	McGowan Calculated Property
Pc	907.24	kPa	Joback Calculated Property
Inp	[398.20; 398.20]
Inp	398.20		NIST
Inp	398.20		NIST
Inp	398.20		NIST
I	[2834.00; 2846.00]
I	2846.00		NIST
I	2834.00		NIST
I	2846.00		NIST
I	2846.00		NIST
I	2834.00		NIST
Tboil	625.74	K	Relay (1.0) Calculated Property
Tc	795.82	K	Relay (1.0) Calculated Property
Tfus	287.74	K	Relay (1.0) Calculated Property
Vc	1.313	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	[504.86; 1170.55]	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			3.37080e+01
Coefficient B			1.98424e+00
Coefficient C			-9.83800e-04
Coefficient D			1.36400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	504.86	J/mol×K	273.00	Calculated Property
Cp,gas	618.60	J/mol×K	353.78	Calculated Property
Cp,gas	721.38	J/mol×K	434.56	Calculated Property
Cp,gas	813.65	J/mol×K	515.33	Calculated Property
Cp,gas	895.84	J/mol×K	596.11	Calculated Property
Cp,gas	968.36	J/mol×K	676.89	Calculated Property
Cp,gas	1031.67	J/mol×K	757.67	Calculated Property
Cp,gas	1086.18	J/mol×K	838.44	Calculated Property
Cp,gas	1132.33	J/mol×K	919.22	Calculated Property
Cp,gas	1170.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011664; 0.0000590]	Pa×s	[422.36; 702.50]	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			-1.42389e+01
Coefficient B			3.16140e+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.			422.36
Temperature range, max.			702.50
η	0.0011664	Pa×s	422.36	Calculated Property
η	0.0006978	Pa×s	453.49	Calculated Property
η	0.0004459	Pa×s	484.61	Calculated Property
η	0.0003008	Pa×s	515.74	Calculated Property
η	0.0002122	Pa×s	546.87	Calculated Property
η	0.0001554	Pa×s	577.99	Calculated Property
η	0.0001175	Pa×s	609.12	Calculated Property
η	0.0000913	Pa×s	640.25	Calculated Property
η	0.0000726	Pa×s	671.37	Calculated Property
η	0.0000590	Pa×s	702.50	Calculated Property

Similar Compounds

Find more compounds similar to Hexanedioic acid, dioctyl ester.

Mixtures

• Furfural + Water + Hexanedioic acid, dioctyl ester
• Pentanoic acid, 4-oxo- + Water + Hexanedioic acid, dioctyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Liquid-Liquid Equilibria of Formic Acid and Furfural in a Biphasic Aqueous-Organic System: Optimization of Solvent and Amine Extractant
• Joback Method
• McGowan Method
• NIST Webbook

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