Chemical Properties of Traginone=4-(6-methylbicyclo[4.1.0]hept-2-en-7-yl)-butan-2-one

InChI

InChI=1S/C12H18O/c1-9(13)6-7-11-10-5-3-4-8-12(10,11)2/h3,5,10-11H,4,6-8H2,1-2H3

InChI Key

RWTVZLVKCBBKII-UHFFFAOYSA-N

Formula

C12H18O

SMILES

CC(=O)CCC1C2C=CCCC21C

Molecular Weight¹

178.27

Other Names

• Traginone

• 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).
• 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 : 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
ΔfG°	47.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-211.47	kJ/mol	Joback Calculated Property
ΔfusH°	18.60	kJ/mol	Joback Calculated Property
ΔvapH°	47.88	kJ/mol	Joback Calculated Property
log10WS	-3.04		Crippen Calculated Property
logPoct/wat	2.958		Crippen Calculated Property
McVol	155.490	ml/mol	McGowan Calculated Property
Pc	2566.29	kPa	Joback Calculated Property
I	[1881.00; 1881.00]
I	1881.00		NIST
I	1881.00		NIST
I	1881.00		NIST
I	1881.00		NIST
Tboil	540.31	K	Joback Calculated Property
Tc	751.97	K	Joback Calculated Property
Tfus	327.71	K	Joback Calculated Property
Vc	0.603	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[391.75; 483.55]	J/mol×K	[540.31; 751.97]
Cp,gas	391.75	J/mol×K	540.31	Joback Calculated Property
Cp,gas	409.62	J/mol×K	575.59	Joback Calculated Property
Cp,gas	426.26	J/mol×K	610.86	Joback Calculated Property
Cp,gas	441.83	J/mol×K	646.14	Joback Calculated Property
Cp,gas	456.47	J/mol×K	681.42	Joback Calculated Property
Cp,gas	470.32	J/mol×K	716.70	Joback Calculated Property
Cp,gas	483.55	J/mol×K	751.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Traginone=4-(6-methylbicyclo[4.1.0]hept-2-en-7-yl)-butan-2-one.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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