Chemical Properties of Cyclohexene, 3,3,5-trimethyl- (CAS 503-45-7)

InChI

InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4,6,8H,5,7H2,1-3H3

InChI Key

GQVLBFQEABXQDC-UHFFFAOYSA-N

Formula

C9H16

SMILES

CC1CC=CC(C)(C)C1

Molecular Weight¹

124.22

CAS

503-45-7

Other Names

• 3,3,5-Trimethyl-1-cyclohexene
• 3,3,5-Trimethylcyclohexene
• 3,5,5-Trimethyl-1-cyclohexene
• «epsilon»-Cyclogeraniolene

• ω : Acentric Factor.
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_p : 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	0.2439		Relay (1.0) Calculated Property
ΔfH°gas	-101.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	6.90	kJ/mol	Joback Calculated Property
ΔvapH°	40.98	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.999		Crippen Calculated Property
McVol	122.510	ml/mol	McGowan Calculated Property
Pc	2989.32	kPa	Joback Calculated Property
Ip	1633.00		NIST
Tboil	[404.44; 404.48]	K
Tboil	404.44 ± 0.20	K	NIST
Tboil	404.48 ± 0.20	K	NIST
Tc	589.02	K	Relay (1.0) Calculated Property
Tfus	[187.72; 187.91]	K
Tfus	187.91 ± 0.30	K	NIST
Tfus	187.72 ± 0.30	K	NIST
Tfus	187.76 ± 0.30	K	NIST
Vc	0.439	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[150.15; 451.41]	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			-1.07170e+02
Coefficient B			1.19036e+00
Coefficient C			-1.01128e-03
Coefficient D			3.79500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.15	J/mol×K	273.00	Calculated Property
Cp,gas	204.19	J/mol×K	353.78	Calculated Property
Cp,gas	250.28	J/mol×K	434.56	Calculated Property
Cp,gas	289.64	J/mol×K	515.33	Calculated Property
Cp,gas	323.45	J/mol×K	596.11	Calculated Property
Cp,gas	352.92	J/mol×K	676.89	Calculated Property
Cp,gas	379.25	J/mol×K	757.67	Calculated Property
Cp,gas	403.65	J/mol×K	838.44	Calculated Property
Cp,gas	427.30	J/mol×K	919.22	Calculated Property
Cp,gas	451.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexene, 3,3,5-trimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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