Chemical Properties of 1,4,4a,8a-Tetrahydro-1,4-methanonaphthalene-5,8-dione (CAS 1200-89-1)

InChI

InChI=1S/C11H10O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h1-4,6-7,10-11H,5H2

InChI Key

FQLRTGXTYFCECH-UHFFFAOYSA-N

Formula

C11H10O2

SMILES

O=C1C=CC(=O)C2C3C=CC(C3)C12

Molecular Weight¹

174.20

CAS

1200-89-1

Other Names

• 1,4,4-«alpha»,8-«alpha»-Tetrahydro-endo-1,4-methanonaphthalene-5,8-dione
• Cyclopentadienebenzoquinone
• 1,4-Methanonaphthalene-5,8-dione, 1,4,4a,8a-tetrahydro-
• 1,4,4-alpha,8-alpha-Tetrahydro-endo-1,4-methanonaphthalene-5,8-dione

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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

Property	Value	Unit	Source
ΔcH°solid	[-5606.89; -5593.60]	kJ/mol
ΔcH°solid	-5606.89	kJ/mol	NIST
ΔcH°solid	-5593.60 ± 5.40	kJ/mol	NIST
ΔfH°solid	-150.90	kJ/mol	NIST
ΔfusH°	16.99	kJ/mol	Joback Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
logPoct/wat	1.133		Crippen Calculated Property
McVol	127.810	ml/mol	McGowan Calculated Property
Tfus	472.87	K	Relay (1.0) Calculated Property

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, 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	[160.78; 471.92]	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			-7.37200e+01
Coefficient B			1.00720e+00
Coefficient C			-5.73560e-04
Coefficient D			1.12000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.78	J/mol×K	273.00	Calculated Property
Cp,gas	215.78	J/mol×K	353.78	Calculated Property
Cp,gas	264.84	J/mol×K	434.56	Calculated Property
Cp,gas	308.33	J/mol×K	515.33	Calculated Property
Cp,gas	346.59	J/mol×K	596.11	Calculated Property
Cp,gas	379.98	J/mol×K	676.89	Calculated Property
Cp,gas	408.86	J/mol×K	757.67	Calculated Property
Cp,gas	433.57	J/mol×K	838.44	Calculated Property
Cp,gas	454.47	J/mol×K	919.22	Calculated Property
Cp,gas	471.92	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,4,4a,8a-Tetrahydro-1,4-methanonaphthalene-5,8-dione.

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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