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.

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2840		Relay (1.0) Calculated Property
ΔfG°	165.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-100.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.28	kJ/mol	Joback Calculated Property
ΔvapH°	62.58	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-5.72		Relay (1.0) Calculated Property
logPoct/wat	4.581		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Pc	1998.33	kPa	Joback Calculated Property
Inp	[1478.00; 1484.00]
Inp	1478.00		NIST
Inp	1478.00		NIST
Inp	1484.00		NIST
Tboil	530.94	K	Relay (1.0) Calculated Property
Tc	722.54	K	Relay (1.0) Calculated Property
Tfus	282.25	K	Relay (1.0) Calculated Property
Vc	0.651	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[503.21; 628.74]	J/mol×K	[571.63; 797.59]
Cp,gas	503.21	J/mol×K	571.63	Joback Calculated Property
Cp,gas	527.37	J/mol×K	609.29	Joback Calculated Property
Cp,gas	550.04	J/mol×K	646.95	Joback Calculated Property
Cp,gas	571.38	J/mol×K	684.61	Joback Calculated Property
Cp,gas	591.51	J/mol×K	722.27	Joback Calculated Property
Cp,gas	610.58	J/mol×K	759.93	Joback Calculated Property
Cp,gas	628.74	J/mol×K	797.59	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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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