Chemical Properties of hexyl-d11 acetate

InChI

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2

InChI Key

ZSIAUFGUXNUGDI-GILSBCIXSA-N

Formula

C6H3D11O

SMILES

CCCCCCO

Molecular Weight¹

113.24

• 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	0.6413		Relay (1.0) Calculated Property
ΔfG°	-137.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-325.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.38	kJ/mol	Joback Calculated Property
ΔvapH°	60.73	kJ/mol	Relay (1.0) Calculated Property
IE	10.09	eV	Relay (1.0) Calculated Property
log10WS	-1.39		Relay (1.0) Calculated Property
logPoct/wat	1.559		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	3452.08	kPa	Joback Calculated Property
I	[1266.00; 1266.00]
I	1266.00		NIST
I	1266.00		NIST
Tboil	431.14	K	Relay (1.0) Calculated Property
Tc	615.85	K	Relay (1.0) Calculated Property
Tfus	221.85	K	Relay (1.0) Calculated Property
Vc	0.380	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.27; 347.55]	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			2.72500e+00
Coefficient B			6.07820e-01
Coefficient C			-3.33000e-04
Coefficient D			7.00000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.27	J/mol×K	273.00	Calculated Property
Cp,gas	179.18	J/mol×K	353.78	Calculated Property
Cp,gas	209.72	J/mol×K	434.56	Calculated Property
Cp,gas	237.10	J/mol×K	515.33	Calculated Property
Cp,gas	261.55	J/mol×K	596.11	Calculated Property
Cp,gas	283.29	J/mol×K	676.89	Calculated Property
Cp,gas	302.53	J/mol×K	757.67	Calculated Property
Cp,gas	319.51	J/mol×K	838.44	Calculated Property
Cp,gas	334.44	J/mol×K	919.22	Calculated Property
Cp,gas	347.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0859852; 0.0003142]	Pa×s	[218.20; 413.17]	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			-1.43463e+01
Coefficient B			2.59499e+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.			218.20
Temperature range, max.			413.17
η	0.0859852	Pa×s	218.20	Calculated Property
η	0.0293736	Pa×s	239.86	Calculated Property
η	0.0119886	Pa×s	261.53	Calculated Property
η	0.0056121	Pa×s	283.19	Calculated Property
η	0.0029263	Pa×s	304.85	Calculated Property
η	0.0016636	Pa×s	326.52	Calculated Property
η	0.0010146	Pa×s	348.18	Calculated Property
η	0.0006557	Pa×s	369.84	Calculated Property
η	0.0004447	Pa×s	391.50	Calculated Property
η	0.0003142	Pa×s	413.17	Calculated Property

Similar Compounds

Find more compounds similar to hexyl-d11 acetate.

Sources

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

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