Chemical Properties of Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)- (CAS 1196-01-6)

InChI

InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

InChI Key

DCSCXTJOXBUFGB-SFYZADRCSA-N

Formula

C10H14O

SMILES

CC1=CC(=O)C2CC1C2(C)C

Molecular Weight¹

150.22

CAS

1196-01-6

Other Names

• Levoverbenone
• l-Verbenone
• Verbenone, (L)-
• 2-Pinen-4-one, (1S,5S)-(-)-
• (-)-Verbenone
• (S)-(-)-Verbenone
• S-Verbenone
• (-)-cis-Verbenone
• 4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one, (1S,5S)-
• NSC 6831
• cis-Verbenone
• pin-2-en-4-one

• 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.
• I : 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	0.3329		Relay (... Calculated Property
ΔfG°	27.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-128.41	kJ/mol	Relay (... Calculated Property
ΔfusH°	10.94	kJ/mol	Joback Calculated Property
ΔvapH°	58.35	kJ/mol	Relay (... Calculated Property
IE	9.27	eV	Relay (... Calculated Property
log10WS	-2.01		Relay (... Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Pc	3002.44	kPa	Joback Calculated Property
Inp	[1191.00; 1204.00]
Inp	1204.00		NIST
Inp	1191.00		NIST
I	1723.00		NIST
Tboil	496.37	K	Relay (... Calculated Property
Tc	745.88	K	Relay (... Calculated Property
Tfus	355.52	K	Relay (... Calculated Property
Vc	0.418	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[307.39; 393.70]	J/mol×K	[513.48; 740.08]
Cp,gas	307.39	J/mol×K	513.48	Joback Calculated Property
Cp,gas	324.08	J/mol×K	551.25	Joback Calculated Property
Cp,gas	339.67	J/mol×K	589.01	Joback Calculated Property
Cp,gas	354.29	J/mol×K	626.78	Joback Calculated Property
Cp,gas	368.08	J/mol×K	664.55	Joback Calculated Property
Cp,gas	381.17	J/mol×K	702.31	Joback Calculated Property
Cp,gas	393.70	J/mol×K	740.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-.

Sources

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

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