Chemical Properties of 1(3H)-Isobenzofuranone, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)- (CAS 76-62-0)

InChI

InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H

InChI Key

OBRGVMYQZVQHGO-UHFFFAOYSA-N

Formula

C20H10Br4O4

SMILES

O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21

Molecular Weight¹

633.91

CAS

76-62-0

Other Names

• 3',3'',5',5''-Tetrabromophenolphthalein
• 3,3-bis(3,5-dibromo-4-hydroxyphenyl)phthalide
• Phenolphthalein, 3',3'',5',5''-tetrabromo-
• Tetrabromophenolphthalein

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[359.21; 753.11]	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			-9.51700e+01
Coefficient B			2.23880e+00
Coefficient C			-2.37192e-03
Coefficient D			9.81400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	359.21	J/mol×K	273.00	Calculated Property
Cp,gas	443.46	J/mol×K	353.78	Calculated Property
Cp,gas	510.34	J/mol×K	434.56	Calculated Property
Cp,gas	562.96	J/mol×K	515.33	Calculated Property
Cp,gas	604.43	J/mol×K	596.11	Calculated Property
Cp,gas	637.85	J/mol×K	676.89	Calculated Property
Cp,gas	666.33	J/mol×K	757.67	Calculated Property
Cp,gas	692.96	J/mol×K	838.44	Calculated Property
Cp,gas	720.85	J/mol×K	919.22	Calculated Property
Cp,gas	753.11	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1(3H)-Isobenzofuranone, 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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