Chemical Properties of ethyl hexanoate-d11

InChI

InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3/i1D3,3D2,5D2,6D2,7D2

InChI Key

SHZIWNPUGXLXDT-LELBNVJRSA-N

Formula

C8H16O2

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC

Molecular Weight¹

155.28

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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 : 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	0.4098		Relay (1.0) Calculated Property
ΔfG°	-293.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-1250.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.85	kJ/mol	Joback Calculated Property
ΔvapH°	50.63	kJ/mol	Relay (1.0) Calculated Property
IE	10.06	eV	Relay (1.0) Calculated Property
log10WS	-4.79		Relay (1.0) Calculated Property
logPoct/wat	2.130		Crippen Calculated Property
McVol	131.020	ml/mol	McGowan Calculated Property
Pc	2548.19	kPa	Joback Calculated Property
I	[1226.00; 1226.00]
I	1226.00		NIST
I	1226.00		NIST
Tboil	342.20	K	Relay (1.0) Calculated Property
Tc	979.77	K	Relay (1.0) Calculated Property
Tfus	271.05	K	Relay (1.0) Calculated Property
Vc	0.806	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.53; 440.16]	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			2.10250e+01
Coefficient B			7.09040e-01
Coefficient C			-3.16800e-04
Coefficient D			2.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.53	J/mol×K	273.00	Calculated Property
Cp,gas	233.41	J/mol×K	353.78	Calculated Property
Cp,gas	271.53	J/mol×K	434.56	Calculated Property
Cp,gas	305.97	J/mol×K	515.33	Calculated Property
Cp,gas	336.82	J/mol×K	596.11	Calculated Property
Cp,gas	364.16	J/mol×K	676.89	Calculated Property
Cp,gas	388.08	J/mol×K	757.67	Calculated Property
Cp,gas	408.66	J/mol×K	838.44	Calculated Property
Cp,gas	426.00	J/mol×K	919.22	Calculated Property
Cp,gas	440.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0066303; 0.0002840]	Pa×s	[222.25; 428.82]	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			-1.15558e+01
Coefficient B			1.45344e+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.			222.25
Temperature range, max.			428.82
η	0.0066303	Pa×s	222.25	Calculated Property
η	0.0035948	Pa×s	245.20	Calculated Property
η	0.0021644	Pa×s	268.16	Calculated Property
η	0.0014117	Pa×s	291.11	Calculated Property
η	0.0009801	Pa×s	314.06	Calculated Property
η	0.0007151	Pa×s	337.01	Calculated Property
η	0.0005432	Pa×s	359.97	Calculated Property
η	0.0004264	Pa×s	382.92	Calculated Property
η	0.0003441	Pa×s	405.87	Calculated Property
η	0.0002840	Pa×s	428.82	Calculated Property

Similar Compounds

Find more compounds similar to ethyl hexanoate-d11.

Sources

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

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