Chemical Properties of 1,2,4-Benzenetriol, tributyrate (CAS 111443-88-0)

InChI

InChI=1S/C18H24O6/c1-4-7-16(19)22-13-10-11-14(23-17(20)8-5-2)15(12-13)24-18(21)9-6-3/h10-12H,4-9H2,1-3H3

InChI Key

RBRYTTOGADCOGW-UHFFFAOYSA-N

Formula

C18H24O6

SMILES

CCCC(=O)Oc1ccc(OC(=O)CCC)c(OC(=O)CCC)c1

Molecular Weight¹

336.38

CAS

111443-88-0

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[384.19; 847.69]	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			5.74460e+01
Coefficient B			1.35156e+00
Coefficient C			-5.68720e-04
Coefficient D			7.40000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	384.19	J/mol×K	273.00	Calculated Property
Cp,gas	464.75	J/mol×K	353.78	Calculated Property
Cp,gas	537.98	J/mol×K	434.56	Calculated Property
Cp,gas	603.93	J/mol×K	515.33	Calculated Property
Cp,gas	662.60	J/mol×K	596.11	Calculated Property
Cp,gas	714.02	J/mol×K	676.89	Calculated Property
Cp,gas	758.22	J/mol×K	757.67	Calculated Property
Cp,gas	795.21	J/mol×K	838.44	Calculated Property
Cp,gas	825.03	J/mol×K	919.22	Calculated Property
Cp,gas	847.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006048; 0.0000632]	Pa×s	[471.07; 716.69]	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			-1.40027e+01
Coefficient B			3.10538e+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.			471.07
Temperature range, max.			716.69
η	0.0006048	Pa×s	471.07	Calculated Property
η	0.0004216	Pa×s	498.36	Calculated Property
η	0.0003050	Pa×s	525.65	Calculated Property
η	0.0002279	Pa×s	552.94	Calculated Property
η	0.0001750	Pa×s	580.23	Calculated Property
η	0.0001376	Pa×s	607.53	Calculated Property
η	0.0001104	Pa×s	634.82	Calculated Property
η	0.0000903	Pa×s	662.11	Calculated Property
η	0.0000750	Pa×s	689.40	Calculated Property
η	0.0000632	Pa×s	716.69	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4-Benzenetriol, tributyrate.

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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