Chemical Properties of Pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione (CAS 2958-72-7)

InChI

InChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2

InChI Key

WTUFOKOJVXNYTJ-UHFFFAOYSA-N

Formula

C11H10O2

SMILES

O=C1C2C3CC4C2C(=O)C2C1C3C42

Molecular Weight¹

174.20

CAS

2958-72-7

Other Names

• Pentacyclo[5.4.0.0
• Pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8,11-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).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[3.94; 5.23]	kJ/mol	[516.80; 516.80]
ΔfusH	5.23	kJ/mol	516.80	NIST
ΔfusH	3.94	kJ/mol	516.80	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[160.72; 496.64]	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			-1.47160e+02
Coefficient B			1.42560e+00
Coefficient C			-1.20700e-03
Coefficient D			4.25200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.72	J/mol×K	273.00	Calculated Property
Cp,gas	224.95	J/mol×K	353.78	Calculated Property
Cp,gas	279.31	J/mol×K	434.56	Calculated Property
Cp,gas	325.15	J/mol×K	515.33	Calculated Property
Cp,gas	363.82	J/mol×K	596.11	Calculated Property
Cp,gas	396.66	J/mol×K	676.89	Calculated Property
Cp,gas	425.02	J/mol×K	757.67	Calculated Property
Cp,gas	450.24	J/mol×K	838.44	Calculated Property
Cp,gas	473.66	J/mol×K	919.22	Calculated Property
Cp,gas	496.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione.

Sources

• 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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