Chemical Properties of Desmethoxyencecalin

InChI

InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3

InChI Key

ZAJTXVHECZCXLH-UHFFFAOYSA-N

Formula

C13H14O2

SMILES

CC(=O)c1ccc2c(c1)C=CC(C)(C)O2

Molecular Weight¹

202.25

Other Names

• 2,2-Dimethyl-6-acetyl-3-chromene
• Demethoxyencecaline

• 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_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
ΔfG°	9.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-202.98	kJ/mol	Joback Calculated Property
ΔfusH°	23.23	kJ/mol	Joback Calculated Property
ΔvapH°	58.61	kJ/mol	Joback Calculated Property
log10WS	-3.92		Crippen Calculated Property
logPoct/wat	3.073		Crippen Calculated Property
McVol	162.550	ml/mol	McGowan Calculated Property
Pc	2844.44	kPa	Joback Calculated Property
Inp	[1618.00; 1657.00]
Inp	1646.00		NIST
Inp	1657.00		NIST
Inp	1647.00		NIST
Inp	1644.00		NIST
Inp	Outlier 1618.00		NIST
Inp	1657.00		NIST
Inp	1647.00		NIST
Inp	1646.00		NIST
I	[2401.00; 2449.00]
I	2401.00		NIST
I	2449.00		NIST
I	2418.00		NIST
I	2401.00		NIST
Tboil	624.71	K	Joback Calculated Property
Tc	862.61	K	Joback Calculated Property
Tfus	403.31	K	Joback Calculated Property
Vc	0.616	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[410.23; 489.22]	J/mol×K	[624.71; 862.61]
Cp,gas	410.23	J/mol×K	624.71	Joback Calculated Property
Cp,gas	425.15	J/mol×K	664.36	Joback Calculated Property
Cp,gas	439.13	J/mol×K	704.01	Joback Calculated Property
Cp,gas	452.36	J/mol×K	743.66	Joback Calculated Property
Cp,gas	464.99	J/mol×K	783.31	Joback Calculated Property
Cp,gas	477.22	J/mol×K	822.96	Joback Calculated Property
Cp,gas	489.22	J/mol×K	862.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to Desmethoxyencecalin.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.