Benzoic acid, 2-ethylhexyl ester (CAS 5444-75-7)

InChI

InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3

InChI Key

UADWUILHKRXHMM-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

CCCCC(CC)COC(=O)c1ccccc1

Molecular Weight¹

250.33

CAS

5444-75-7

Other Names

2-Ethyl-1-hexanol benzoate
2-ethylhexyl benzoate
Ethylhexyl benzoate

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).
ρ_l : Liquid Density (kg/m³).
I_np : Non-polar retention indices.
I : Polar retention indices.
D^*_i : Self diffusion coefficient (m²/s).
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.6763		Relay (1.0) Calculated Property
Δ_fH°_gas	-417.73	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	29.49	kJ/mol	Joback Calculated Property
Δ_vapH°	78.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.95		Relay (1.0) Calculated Property
logP_oct/wat	4.060		Crippen Calculated Property
McVol	205.890	ml/mol	McGowan Calculated Property
P_c	1867.55	kPa	Joback Calculated Property
I_np	[1674.00; 1735.00]
I_np	1735.00		NIST
I_np	1674.00		NIST
I_np	1674.00		NIST
I_np	1735.00		NIST
I	[2598.00; 2598.00]
I	2598.00		NIST
I	2598.00		NIST
T_boil	575.47	K	Relay (1.0) Calculated Property
T_c	769.36	K	Relay (1.0) Calculated Property
T_fus	212.26	K	Relay (1.0) Calculated Property
V_c	0.742	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
ρ_l	[910.61; 981.12]	kg/m³	[273.15; 363.15]

ρ_l	981.12	kg/m³	273.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	977.18	kg/m³	278.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	973.25	kg/m³	283.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	969.32	kg/m³	288.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	965.40	kg/m³	293.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	961.49	kg/m³	298.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	957.57	kg/m³	303.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	949.73	kg/m³	313.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	941.92	kg/m³	323.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	934.11	kg/m³	333.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	926.28	kg/m³	343.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	918.45	kg/m³	353.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
ρ_l	910.61	kg/m³	363.15	Temperature and Pressure Dependence of the Viscosities of 2-Ethylhexyl Benzoate, Bis(2-ethylhexyl) Phthalate, 2,6,10,15,19,23-Hexamethyltetracosane (Squalane), and Diisodecyl Phthalate
D^*_i	[2.18e-05; 6.38e-04]	m²/s	[258.42; 352.41]

D^*_i	2.26e-05	m²/s	258.42	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.18e-05	m²/s	258.44	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.21e-05	m²/s	258.46	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	3.30e-05	m²/s	264.21	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	3.31e-05	m²/s	264.21	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	5.57e-05	m²/s	273.42	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	5.61e-05	m²/s	273.50	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	5.67e-05	m²/s	273.67	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	7.32e-05	m²/s	278.40	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	7.24e-05	m²/s	278.43	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	7.27e-05	m²/s	278.45	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	7.33e-05	m²/s	278.50	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.10e-04	m²/s	288.41	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.11e-04	m²/s	288.46	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.34e-04	m²/s	293.37	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.35e-04	m²/s	293.38	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.63e-04	m²/s	298.06	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.64e-04	m²/s	298.09	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.65e-04	m²/s	298.14	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.60e-04	m²/s	298.27	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	1.60e-04	m²/s	298.29	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.25e-04	m²/s	307.92	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.26e-04	m²/s	308.07	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.22e-04	m²/s	308.26	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.21e-04	m²/s	308.30	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.54e-04	m²/s	313.05	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.54e-04	m²/s	313.06	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.91e-04	m²/s	317.99	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	2.92e-04	m²/s	318.06	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	3.74e-04	m²/s	327.81	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	3.74e-04	m²/s	327.87	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	4.18e-04	m²/s	332.77	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	4.18e-04	m²/s	332.80	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	4.22e-04	m²/s	333.30	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	4.72e-04	m²/s	337.81	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	4.71e-04	m²/s	337.81	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	5.84e-04	m²/s	347.49	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	5.82e-04	m²/s	347.52	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	6.38e-04	m²/s	352.18	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	6.36e-04	m²/s	352.33	Viscous Calibration Liquids for Self-diffusion Measurements
D^*_i	6.36e-04	m²/s	352.41	Viscous Calibration Liquids for Self-diffusion Measurements

Correlations

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[282.45; 683.32]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is C_p,gas in J/mol×K, T in K
Coefficient A			-2.09250e+01
Coefficient B			1.30104e+00
Coefficient C			-7.32000e-04
Coefficient D			1.35200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00

C_p,gas	282.45	J/mol×K	273.00	Calculated Property
C_p,gas	353.72	J/mol×K	353.78	Calculated Property
C_p,gas	417.31	J/mol×K	434.56	Calculated Property
C_p,gas	473.65	J/mol×K	515.33	Calculated Property
C_p,gas	523.16	J/mol×K	596.11	Calculated Property
C_p,gas	566.28	J/mol×K	676.89	Calculated Property
C_p,gas	603.42	J/mol×K	757.67	Calculated Property
C_p,gas	635.03	J/mol×K	838.44	Calculated Property
C_p,gas	661.51	J/mol×K	919.22	Calculated Property
C_p,gas	683.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038165; 0.0001539]	Pa×s	[312.56; 578.34]	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			-1.25552e+01
Coefficient B			2.18380e+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.			312.56
Temperature range, max.			578.34

η	0.0038165	Pa×s	312.56	Calculated Property
η	0.0020880	Pa×s	342.09	Calculated Property
η	0.0012572	Pa×s	371.62	Calculated Property
η	0.0008157	Pa×s	401.15	Calculated Property
η	0.0005616	Pa×s	430.69	Calculated Property
η	0.0004056	Pa×s	460.22	Calculated Property
η	0.0003047	Pa×s	489.75	Calculated Property
η	0.0002364	Pa×s	519.28	Calculated Property
η	0.0001886	Pa×s	548.81	Calculated Property
η	0.0001539	Pa×s	578.34	Calculated Property

Similar Compounds

1,3-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester.

Isophthalic acid, dicyclohexylmethyl ester.

Isophthalic acid, cyclohexylmethyl isobutyl ester.

Isophthalic acid, cyclohexylmethyl ethyl ester.

Isophthalic acid, cyclohexylmethyl nonyl ester.

Isophthalic acid, cyclohexylmethyl hexyl ester.

Isophthalic acid, cyclohexylmethyl pentyl ester.

Isophthalic acid, cyclohexylmethyl decyl ester.

Isophthalic acid, cyclohexylmethyl undecyl ester.

Isophthalic acid, cyclohexylmethyl octyl ester.

Isophthalic acid, butyl cyclohexylmethyl ester.

Find more compounds similar to Benzoic acid, 2-ethylhexyl ester.

Sources

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Chemical Properties of Benzoic acid, 2-ethylhexyl ester (CAS 5444-75-7)

Physical Properties

Temperature Dependent Properties

Correlations

Similar Compounds

Sources