Chemical Properties of Encecalin

InChI

InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3

InChI Key

WXVLCNREBFDEKS-UHFFFAOYSA-N

Formula

C14H16O3

SMILES

COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2

Molecular Weight¹

232.28

Other Names

• Encecalin (methyleupatoriochromene)
• Encecaline

• 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	0.5889		Relay (1.0) Calculated Property
ΔfG°	-96.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-399.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.62	kJ/mol	Joback Calculated Property
ΔvapH°	77.09	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-3.62		Relay (1.0) Calculated Property
logPoct/wat	3.082		Crippen Calculated Property
McVol	182.510	ml/mol	McGowan Calculated Property
Pc	2492.52	kPa	Joback Calculated Property
Inp	[1829.00; 1829.00]
Inp	1829.00		NIST
Inp	1829.00		NIST
I	[2607.00; 2607.00]
I	2607.00		NIST
I	2607.00		NIST
Tboil	584.35	K	Relay (1.0) Calculated Property
Tc	814.70	K	Relay (1.0) Calculated Property
Tfus	368.65	K	Relay (1.0) Calculated Property
Vc	0.683	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[484.67; 567.03]	J/mol×K	[674.99; 905.59]
Cp,gas	484.67	J/mol×K	674.99	Joback Calculated Property
Cp,gas	499.79	J/mol×K	713.42	Joback Calculated Property
Cp,gas	514.17	J/mol×K	751.86	Joback Calculated Property
Cp,gas	527.94	J/mol×K	790.29	Joback Calculated Property
Cp,gas	541.25	J/mol×K	828.73	Joback Calculated Property
Cp,gas	554.24	J/mol×K	867.16	Joback Calculated Property
Cp,gas	567.03	J/mol×K	905.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to Encecalin.

Sources

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

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