Chemical Properties of 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro- (CAS 85-43-8)

InChI

InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2

InChI Key

KMOUUZVZFBCRAM-UHFFFAOYSA-N

Formula

C8H8O3

SMILES

O=C1OC(=O)C2CC=CCC12

Molecular Weight¹

152.15

CAS

85-43-8

Other Names

• 1,2,3,6-Tetrahydrophthalic acid anhydride
• 1,2,3,6-Tetrahydrophthalic anhydride
• 4-Cyclohexene-1,2-dicarboxylic acid anhydride
• 4-Cyclohexene-1,2-dicarboxylic anhydride
• Anhydrid kyseliny tetrahydroftalove
• Butadiene-maleic anhydride adduct
• Cyclohex-4-en-1,2-dicarboxylic acid anhydride
• Maleic anhydride adduct of butadiene
• Memtetrahydro phtalic anhydride
• NSC 82642
• Phthalic anhydride, 1,2,3,6-tetrahydro-
• Rikacid TH
• THPA
• Tetrahydroftalanhydrid
• Tetrahydrophthalic acid anhydride
• Tetrahydrophthalic anhydride
• «DELTA»4-Tetrahydrophthalic anhydride

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_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, 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	[139.65; 369.25]	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			-4.03700e+01
Coefficient B			7.76900e-01
Coefficient C			-4.54080e-04
Coefficient D			8.68000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	139.65	J/mol×K	273.00	Calculated Property
Cp,gas	181.49	J/mol×K	353.78	Calculated Property
Cp,gas	218.61	J/mol×K	434.56	Calculated Property
Cp,gas	251.28	J/mol×K	515.33	Calculated Property
Cp,gas	279.78	J/mol×K	596.11	Calculated Property
Cp,gas	304.38	J/mol×K	676.89	Calculated Property
Cp,gas	325.35	J/mol×K	757.67	Calculated Property
Cp,gas	342.97	J/mol×K	838.44	Calculated Property
Cp,gas	357.51	J/mol×K	919.22	Calculated Property
Cp,gas	369.25	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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