Chemical Properties of 2,5(1H,3H)-Pentalenedione, tetrahydro-, cis- (CAS 51716-63-3)

InChI

InChI=1S/C8H10O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-6H,1-4H2/t5-,6+

InChI Key

HAFQHNGZPQYKFF-OLQVQODUSA-N

Formula

C8H10O2

SMILES

O=C1CC2CC(=O)CC2C1

Molecular Weight¹

138.16

CAS

51716-63-3

Other Names

• cis-Bicyclo[3.3.0]octane-3,7-dione
• cis-Bicyclo(3.3.o)octane-3,7-dione
• Tetrahydro-2,5(1H,3H)-pentalenedione, cis-
• cis-tetrahydropentalene-2,5(1H,3H)-dione

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-317.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.57	kJ/mol	Joback Calculated Property
ΔvapH°	59.86	kJ/mol	Relay (1.0) Calculated Property
IE	[9.40; 9.78]	eV
IE	9.40	eV	NIST
IE	9.45	eV	NIST
IE	9.78	eV	NIST
logPoct/wat	0.945		Crippen Calculated Property
McVol	105.000	ml/mol	McGowan Calculated Property
Tboil	499.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[131.26; 393.35]	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			-4.22500e+01
Coefficient B			7.09800e-01
Coefficient C			-2.71000e-04
Coefficient D			-3.20000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.26	J/mol×K	273.00	Calculated Property
Cp,gas	174.80	J/mol×K	353.78	Calculated Property
Cp,gas	214.76	J/mol×K	434.56	Calculated Property
Cp,gas	251.13	J/mol×K	515.33	Calculated Property
Cp,gas	283.89	J/mol×K	596.11	Calculated Property
Cp,gas	313.05	J/mol×K	676.89	Calculated Property
Cp,gas	338.58	J/mol×K	757.67	Calculated Property
Cp,gas	360.48	J/mol×K	838.44	Calculated Property
Cp,gas	378.74	J/mol×K	919.22	Calculated Property
Cp,gas	393.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,5(1H,3H)-Pentalenedione, tetrahydro-, cis-.

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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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