Chemical Properties of Hexanedioic acid, bis(2-ethylhexyl) ester (CAS 103-23-1)

InChI

InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

InChI Key

SAOKZLXYCUGLFA-UHFFFAOYSA-N

Formula

C22H42O4

SMILES

CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

Molecular Weight¹

370.57

CAS

103-23-1

Other Names

• ADO (lubricating oil)
• Adimoll DO
• Adipic acid di(2-ethylhexyl) ester
• BEHA
• Bis(2-ethylhexyl) hexanedioate
• Bis-(2-ethylhexyl)ester kyseliny adipove
• Bis-(2-ethylhexyl)ester kyseliny adipove (czech)
• DEHA
• DOA
• Diethylhexyl adipate
• Dioctyl adipate
• Flexol plasticizer 10-A
• Flexol plasticizer A-26
• Good-rite GP-223
• Hexanedioic acid, 1,6-bis(2-ethylhexyl) ester
• K 3220
• Kemester 5652
• Mollan S
• Monsanto DOA
• NCI-C54386
• PX-238
• Palatinol DOA
• Polycizer DOA
• Rucoflex plasticizer doa
• Staflex doa
• Uniflex doa
• adipic acid, bis(2-ethylhexyl) ester
• adipol 2EH
• bis(2-ethylhexyl) adipate
• bisoflex DOA
• crodamol DOA
• di(2-ethylhexyl) adipate
• diacizer DOA
• effomoll DA
• effomoll DOA
• ergoplast adDO
• flexol A 26
• hatcol 2908
• hexanedioic acid bis(2-ethylhexyl) ester
• jayflex DOA 2
• kodaflex DOA
• lankroflex DOA
• monoplex DOA
• octyl adipate
• plasthall DOA
• plastomoll DOA
• reomol DOA
• sansocizer DOA
• sicol 250
• truflex DOA
• vestinol OA
• wickenol 158
• witamol 320

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• D^*_i : Self diffusion coefficient (m²/s).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	1.0145		Relay (1.0) Calculated Property
ΔfH°gas	-1141.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.43	kJ/mol	Joback Calculated Property
ΔvapH°	102.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-5.06		Aq. Solubility Prediction
logPoct/wat	6.066		Crippen Calculated Property
McVol	335.720	ml/mol	McGowan Calculated Property
Pc	916.05	kPa	Joback Calculated Property
Inp	[2361.00; 2398.20]
Inp	2383.00		NIST
Inp	2381.00		NIST
Inp	2382.00		NIST
Inp	2390.00		NIST
Inp	2382.00		NIST
Inp	2398.20		NIST
Inp	Outlier 2361.00		NIST
Inp	2381.00		NIST
Inp	2381.00		NIST
Inp	2383.00		NIST
Inp	2382.00		NIST
Ip	[1892.00; 1896.00]
Ip	1892.00		NIST
Ip	1896.00		NIST
Ip	1892.00		NIST
S°liquid	865.00	J/mol×K	NIST
Tboil	627.57	K	Relay (1.0) Calculated Property
Tc	794.62	K	Relay (1.0) Calculated Property
Tfus	[161.50; 205.75]	K
Tfus	205.75	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	205.75	K	Aq. Solubility Prediction
Tfus	161.50	K	NIST
Vc	1.255	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,liquid	701.50	J/mol×K	300.00	NIST
D*i	[0.00; 0.00]	m2/s	[293.43; 338.47]
D*i	0.00	m2/s	293.43	Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique
D*i	0.00	m2/s	302.44	Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique
D*i	0.00	m2/s	311.45	Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique
D*i	0.00	m2/s	320.46	Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique
D*i	0.00	m2/s	329.45	Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique
D*i	0.00	m2/s	338.47	Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	440.20	K	0.10	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
293.15	100.00	925.4
293.15	2510.00	926.9
293.15	5000.00	928.4
293.15	5010.00	928.4
293.15	7550.00	929.9
293.15	10010.00	931.3
293.15	15040.00	934.2
293.15	20020.00	937.0
293.15	30030.00	942.4
293.15	40010.00	947.4
293.15	50020.00	952.3
293.15	68030.00	960.4
313.15	100.00	910.3
313.15	2530.00	911.9
313.15	2540.00	911.9
313.15	5020.00	913.5
313.15	7540.00	915.2
313.15	10010.00	916.7
313.15	15010.00	919.8
313.15	20000.00	922.8
313.15	30030.00	928.7
313.15	40020.00	934.1
313.15	50010.00	939.3
313.15	68050.00	947.9
333.15	100.00	895.3
333.15	2500.00	897.1
333.15	2500.00	897.1
333.15	5000.00	898.8
333.15	7480.00	900.6
333.15	9990.00	902.3
333.15	14990.00	905.7
333.15	19970.00	908.9
333.15	30010.00	915.2
333.15	39990.00	921.0
333.15	50020.00	926.6
333.15	68010.00	935.8
353.15	100.00	880.4
353.15	2510.00	882.3
353.15	2500.00	882.3
353.15	5000.00	884.2
353.15	7510.00	886.1
353.15	10000.00	888.0
353.15	15010.00	891.7
353.15	20020.00	895.2
353.15	30030.00	902.0
353.15	40020.00	908.2
353.15	50010.00	914.1
353.15	68010.00	923.9
373.15	100.00	865.4
373.15	2510.00	867.5
373.15	2510.00	867.5
373.15	5020.00	869.7
373.15	7510.00	871.7
373.15	10010.00	873.8
373.15	14990.00	877.8
373.15	20000.00	881.6
373.15	30010.00	888.9
373.15	40000.00	895.6
373.15	50010.00	901.9
373.15	68000.00	912.3
293.15	100.00	925.4
293.15	5000.00	928.3
293.15	10020.00	931.3
293.15	20020.00	937.0
293.15	40020.00	947.4
293.15	68030.00	960.3
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[504.23; 1171.62]	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			3.03440e+01
Coefficient B			1.99608e+00
Coefficient C			-9.90200e-04
Coefficient D			1.35400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	504.23	J/mol×K	273.00	Calculated Property
Cp,gas	618.58	J/mol×K	353.78	Calculated Property
Cp,gas	721.87	J/mol×K	434.56	Calculated Property
Cp,gas	814.56	J/mol×K	515.33	Calculated Property
Cp,gas	897.04	J/mol×K	596.11	Calculated Property
Cp,gas	969.77	J/mol×K	676.89	Calculated Property
Cp,gas	1033.17	J/mol×K	757.67	Calculated Property
Cp,gas	1087.65	J/mol×K	838.44	Calculated Property
Cp,gas	1133.66	J/mol×K	919.22	Calculated Property
Cp,gas	1171.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[11.4834464; 0.0000503]	Pa×s	[191.00; 702.38]	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			-1.45069e+01
Coefficient B			3.23704e+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.			191.00
Temperature range, max.			702.38
η	11.4834464	Pa×s	191.00	Calculated Property
η	0.2357772	Pa×s	247.82	Calculated Property
η	0.0206274	Pa×s	304.64	Calculated Property
η	0.0038818	Pa×s	361.46	Calculated Property
η	0.0011500	Pa×s	418.28	Calculated Property
η	0.0004558	Pa×s	475.10	Calculated Property
η	0.0002201	Pa×s	531.92	Calculated Property
η	0.0001223	Pa×s	588.74	Calculated Property
η	0.0000754	Pa×s	645.56	Calculated Property
η	0.0000503	Pa×s	702.38	Calculated Property

Similar Compounds

Find more compounds similar to Hexanedioic acid, bis(2-ethylhexyl) 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
• Density measurements of compressed dipropyl, dibutyl, bis(2-ethylhexyl) adipates from (293 to 373 K) at pressures up to about 68 MPa
• Self-diffusivity measurements of dimethyl, diethyl, dipropyl, dibutyl, Bis(2-ethylhexyl) adipates from (293 - 339) K by a PGSE-NMR spin-echo technique
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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