Chemical Properties of 4,7,7-Trimethylbicyclo[3.2.0]hept-3-en-6-one (CAS 4613-37-0)

InChI

InChI=1S/C10H14O/c1-6-4-5-7-8(6)9(11)10(7,2)3/h4,7-8H,5H2,1-3H3

InChI Key

JVEJBTZZORGEKF-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC1=CCC2C1C(=O)C2(C)C

Molecular Weight¹

150.22

CAS

4613-37-0

Other Names

• Filifolone

• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.94	kJ/mol	Joback Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Inp	[1075.00; 1116.00]
Inp	1082.00		NIST
Inp	1103.00		NIST
Inp	1083.00		NIST
Inp	1075.00		NIST
Inp	1082.00		NIST
Inp	1109.00		NIST
Inp	1085.00		NIST
Inp	1086.00		NIST
Inp	1116.00		NIST
Inp	1082.00		NIST
Inp	1106.00		NIST
Inp	1087.00		NIST
Inp	1101.00		NIST
Inp	1090.00		NIST
Inp	1110.00		NIST
Inp	1083.00		NIST
Inp	1107.70		NIST
Inp	1109.00		NIST
Inp	1083.00		NIST
Inp	1109.00		NIST
Inp	1106.00		NIST
Ip	[1395.00; 1445.00]
Ip	1418.00		NIST
Ip	1423.00		NIST
Ip	1419.00		NIST
Ip	1395.00		NIST
Ip	1445.00		NIST
Ip	1418.00		NIST

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, 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	[166.63; 475.27]	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			-9.73500e+01
Coefficient B			1.22766e+00
Coefficient C			-1.06764e-03
Coefficient D			4.12600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	166.63	J/mol×K	273.00	Calculated Property
Cp,gas	221.61	J/mol×K	353.78	Calculated Property
Cp,gas	268.38	J/mol×K	434.56	Calculated Property
Cp,gas	308.24	J/mol×K	515.33	Calculated Property
Cp,gas	342.49	J/mol×K	596.11	Calculated Property
Cp,gas	372.43	J/mol×K	676.89	Calculated Property
Cp,gas	399.38	J/mol×K	757.67	Calculated Property
Cp,gas	424.63	J/mol×K	838.44	Calculated Property
Cp,gas	449.49	J/mol×K	919.22	Calculated Property
Cp,gas	475.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4,7,7-Trimethylbicyclo[3.2.0]hept-3-en-6-one.

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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