Chemical Properties of Bicyclo[2.2.1]heptane-2,5-dione, 1,7,7-trimethyl- (CAS 4230-32-4)

InChI

InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3

InChI Key

UDIUFGIXIGLRSM-UHFFFAOYSA-N

Formula

C10H14O2

SMILES

CC12CC(=O)C(CC1=O)C2(C)C

Molecular Weight¹

166.22

CAS

4230-32-4

Other Names

• 2,5-Bornanedione

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-331.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	3.32	kJ/mol	Joback Calculated Property
ΔvapH°	58.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
logPoct/wat	1.581		Crippen Calculated Property
McVol	133.180	ml/mol	McGowan Calculated Property
Inp	[1264.00; 1264.00]
Inp	1264.00		NIST
Inp	1264.00		NIST
Tboil	498.08	K	Relay (1.0) Calculated Property
Tfus	512.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[354.19; 447.14]	J/mol×K	[577.40; 825.69]
Cp,gas	354.19	J/mol×K	577.40	Joback Calculated Property
Cp,gas	371.27	J/mol×K	618.78	Joback Calculated Property
Cp,gas	387.37	J/mol×K	660.16	Joback Calculated Property
Cp,gas	402.74	J/mol×K	701.54	Joback Calculated Property
Cp,gas	417.65	J/mol×K	742.93	Joback Calculated Property
Cp,gas	432.37	J/mol×K	784.31	Joback Calculated Property
Cp,gas	447.14	J/mol×K	825.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[2.2.1]heptane-2,5-dione, 1,7,7-trimethyl-.

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.
These property values are available through the Cheméo API. A free account gives you an access key.