Chemical Properties of 2,5-Dimethyl-2-oxy-5-tert-butylperoxyhexane (CAS 87047-20-9)

InChI

InChI=1S/C12H26O3/c1-10(2,3)14-15-12(6,7)9-8-11(4,5)13/h13H,8-9H2,1-7H3

InChI Key

WVYJQAHQPIRIIP-UHFFFAOYSA-N

Formula

C12H26O3

SMILES

CC(C)(O)CCC(C)(C)OOC(C)(C)C

Molecular Weight¹

218.33

CAS

87047-20-9

• 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_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[298.98; 698.49]	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			-2.51480e+01
Coefficient B			1.42894e+00
Coefficient C			-9.52800e-04
Coefficient D			2.47500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	298.98	J/mol×K	273.00	Calculated Property
Cp,gas	372.09	J/mol×K	353.78	Calculated Property
Cp,gas	436.19	J/mol×K	434.56	Calculated Property
Cp,gas	492.07	J/mol×K	515.33	Calculated Property
Cp,gas	540.51	J/mol×K	596.11	Calculated Property
Cp,gas	582.29	J/mol×K	676.89	Calculated Property
Cp,gas	618.20	J/mol×K	757.67	Calculated Property
Cp,gas	649.01	J/mol×K	838.44	Calculated Property
Cp,gas	675.52	J/mol×K	919.22	Calculated Property
Cp,gas	698.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0072123; 0.0000665]	Pa×s	[337.54; 547.38]	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			-1.71550e+01
Coefficient B			4.12575e+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.			337.54
Temperature range, max.			547.38
η	0.0072123	Pa×s	337.54	Calculated Property
η	0.0032741	Pa×s	360.86	Calculated Property
η	0.0016358	Pa×s	384.17	Calculated Property
η	0.0008848	Pa×s	407.49	Calculated Property
η	0.0005115	Pa×s	430.80	Calculated Property
η	0.0003129	Pa×s	454.12	Calculated Property
η	0.0002007	Pa×s	477.43	Calculated Property
η	0.0001342	Pa×s	500.75	Calculated Property
η	0.0000930	Pa×s	524.07	Calculated Property
η	0.0000665	Pa×s	547.38	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Dimethyl-2-oxy-5-tert-butylperoxyhexane.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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