Chemical Properties of Hydroperoxide, hexyl (CAS 4312-76-9)

InChI

InChI=1S/C6H14O2/c1-2-3-4-5-6-8-7/h7H,2-6H2,1H3

InChI Key

RZICEOJUAFHYFO-UHFFFAOYSA-N

Formula

C6H14O2

SMILES

CCCCCCOO

Molecular Weight¹

118.17

CAS

4312-76-9

Other Names

• 1-Hydroperoxyhexane
• Hexyl hydroperoxide
• n-C6H13OOH

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• 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	0.6493		Relay (1.0) Calculated Property
ΔcH°liquid	-4062.00 ± 5.00	kJ/mol	NIST
ΔfG°	-242.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-258.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.57	kJ/mol	Joback Calculated Property
ΔvapH°	58.49	kJ/mol	Relay (1.0) Calculated Property
IE	[9.47; 9.85]	eV
IE	9.47 ± 0.03	eV	NIST
IE	9.85	eV	NIST
log10WS	-1.38		Relay (1.0) Calculated Property
logPoct/wat	2.056		Crippen Calculated Property
McVol	107.140	ml/mol	McGowan Calculated Property
Pc	3384.14	kPa	Joback Calculated Property
Tboil	422.68	K	Relay (1.0) Calculated Property
Tc	637.40	K	Relay (1.0) Calculated Property
Tfus	280.00	K	Relay (1.0) Calculated Property
Vc	0.414	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[160.67; 366.05]	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			2.82250e+01
Coefficient B			5.44620e-01
Coefficient C			-2.22000e-04
Coefficient D			1.52000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.67	J/mol×K	273.00	Calculated Property
Cp,gas	193.79	J/mol×K	353.78	Calculated Property
Cp,gas	224.22	J/mol×K	434.56	Calculated Property
Cp,gas	252.01	J/mol×K	515.33	Calculated Property
Cp,gas	277.21	J/mol×K	596.11	Calculated Property
Cp,gas	299.87	J/mol×K	676.89	Calculated Property
Cp,gas	320.04	J/mol×K	757.67	Calculated Property
Cp,gas	337.75	J/mol×K	838.44	Calculated Property
Cp,gas	353.07	J/mol×K	919.22	Calculated Property
Cp,gas	366.05	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0374067; 0.0002605]	Pa×s	[240.43; 428.98]	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			-1.45868e+01
Coefficient B			2.71708e+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.			240.43
Temperature range, max.			428.98
η	0.0374067	Pa×s	240.43	Calculated Property
η	0.0151208	Pa×s	261.38	Calculated Property
η	0.0069916	Pa×s	282.33	Calculated Property
η	0.0035964	Pa×s	303.28	Calculated Property
η	0.0020159	Pa×s	324.23	Calculated Property
η	0.0012122	Pa×s	345.18	Calculated Property
η	0.0007726	Pa×s	366.13	Calculated Property
η	0.0005170	Pa×s	387.08	Calculated Property
η	0.0003606	Pa×s	408.03	Calculated Property
η	0.0002605	Pa×s	428.98	Calculated Property

Similar Compounds

Find more compounds similar to Hydroperoxide, hexyl.

Sources

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

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