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

• 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	0.4999		Relay (1.0) Calculated Property
ΔfG°	9.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-247.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.23	kJ/mol	Joback Calculated Property
ΔvapH°	75.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
log10WS	-3.58		Relay (1.0) 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	556.41	K	Relay (1.0) Calculated Property
Tc	796.37	K	Relay (1.0) Calculated Property
Tfus	354.12	K	Relay (1.0) Calculated Property
Vc	0.610	m3/kmol	Relay (1.0) 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.