Chemical Properties of cis-(-)-2,4a,5,6,9a-Hexahydro-3,5,5,9-tetramethyl(1H)benzocycloheptene

InChI

InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h5-6,10,12-14H,7-9H2,1-4H3

InChI Key

ARHRNUWNRNFXBZ-UHFFFAOYSA-N

Formula

C15H24

SMILES

CC1=CC2C(CC1)C(C)C=CCC2(C)C

Molecular Weight¹

204.35

Other Names

• 1H-Benzocycloheptene, 2,4a,5,6,9a-hexahydro-3,5,5,9-tetramethyl-, deriv.

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-100.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.28	kJ/mol	Joback Calculated Property
ΔvapH°	64.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
logPoct/wat	4.581		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1478.00; 1484.00]
Inp	1478.00		NIST
Inp	1478.00		NIST
Inp	1484.00		NIST
Inp	1478.00		NIST
Tboil	530.94	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[503.34; 628.87]	J/mol×K	[571.83; 797.87]
Cp,gas	503.34	J/mol×K	571.83	Joback Calculated Property
Cp,gas	527.50	J/mol×K	609.50	Joback Calculated Property
Cp,gas	550.17	J/mol×K	647.18	Joback Calculated Property
Cp,gas	571.51	J/mol×K	684.85	Joback Calculated Property
Cp,gas	591.64	J/mol×K	722.52	Joback Calculated Property
Cp,gas	610.71	J/mol×K	760.20	Joback Calculated Property
Cp,gas	628.87	J/mol×K	797.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to cis-(-)-2,4a,5,6,9a-Hexahydro-3,5,5,9-tetramethyl(1H)benzocycloheptene.

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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