Chemical Properties of [1S]-4,6,6-Trimethyl-bicyclo[3,1,1]hept-3-en-2-one

InChI

InChI=1S/C9H12O/c1-9(2)6-3-4-8(10)7(9)5-6/h3-4,6-7H,5H2,1-2H3/t6-,7-/m0/s1

InChI Key

NNPXUZFTLBPVNP-BQBZGAKWSA-N

Formula

C9H12O

SMILES

CC1(C)C2C=CC(=O)C1C2

Molecular Weight¹

136.19

• 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	0.3121		Relay (... Calculated Property
ΔfG°	28.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-117.22	kJ/mol	Relay (... Calculated Property
ΔfusH°	8.74	kJ/mol	Joback Calculated Property
ΔvapH°	57.46	kJ/mol	Relay (... Calculated Property
IE	9.41	eV	Relay (... Calculated Property
log10WS	-1.87		Relay (... Calculated Property
logPoct/wat	1.788		Crippen Calculated Property
McVol	113.220	ml/mol	McGowan Calculated Property
Pc	3403.91	kPa	Joback Calculated Property
Inp	[1211.10; 1215.60]
Inp	1211.10		NIST
Inp	1214.00		NIST
Inp	1215.60		NIST
Tboil	472.22	K	Relay (... Calculated Property
Tc	729.65	K	Relay (... Calculated Property
Tfus	379.97	K	Relay (... Calculated Property
Vc	0.370	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[262.17; 344.93]	J/mol×K	[485.62; 714.95]
Cp,gas	262.17	J/mol×K	485.62	Joback Calculated Property
Cp,gas	278.49	J/mol×K	523.84	Joback Calculated Property
Cp,gas	293.61	J/mol×K	562.06	Joback Calculated Property
Cp,gas	307.67	J/mol×K	600.28	Joback Calculated Property
Cp,gas	320.82	J/mol×K	638.50	Joback Calculated Property
Cp,gas	333.19	J/mol×K	676.73	Joback Calculated Property
Cp,gas	344.93	J/mol×K	714.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to [1S]-4,6,6-Trimethyl-bicyclo[3,1,1]hept-3-en-2-one.

Sources

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

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