Chemical Properties of 4,6-Di-t-butylpyrogallol

InChI

InChI=1S/C14H22O3/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7,15-17H,1-6H3

InChI Key

NRVDOWRFIAEMPS-UHFFFAOYSA-N

Formula

C14H22O3

SMILES

CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1O

Molecular Weight¹

238.33

Other Names

• 4,6-di-tert-Butylpyrogallol

• 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).
• 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	[295.51; 690.23]	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			-1.05150e+02
Coefficient B			1.91092e+00
Coefficient C			-1.81464e-03
Coefficient D			6.99100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	295.51	J/mol×K	273.00	Calculated Property
Cp,gas	374.73	J/mol×K	353.78	Calculated Property
Cp,gas	439.95	J/mol×K	434.56	Calculated Property
Cp,gas	493.38	J/mol×K	515.33	Calculated Property
Cp,gas	537.23	J/mol×K	596.11	Calculated Property
Cp,gas	573.72	J/mol×K	676.89	Calculated Property
Cp,gas	605.05	J/mol×K	757.67	Calculated Property
Cp,gas	633.44	J/mol×K	838.44	Calculated Property
Cp,gas	661.10	J/mol×K	919.22	Calculated Property
Cp,gas	690.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000007; 9.3916791e-08]	Pa×s	[626.48; 722.37]	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			-2.95124e+01
Coefficient B			9.63026e+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.			626.48
Temperature range, max.			722.37
η	0.0000007	Pa×s	626.48	Calculated Property
η	0.0000006	Pa×s	637.13	Calculated Property
η	0.0000004	Pa×s	647.79	Calculated Property
η	0.0000003	Pa×s	658.44	Calculated Property
η	0.0000003	Pa×s	669.10	Calculated Property
η	0.0000002	Pa×s	679.75	Calculated Property
η	0.0000002	Pa×s	690.41	Calculated Property
η	0.0000001	Pa×s	701.06	Calculated Property
η	0.0000001	Pa×s	711.71	Calculated Property
η	9.3916791e-08	Pa×s	722.37	Calculated Property

Similar Compounds

Find more compounds similar to 4,6-Di-t-butylpyrogallol.

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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