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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.23	kJ/mol	Joback Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
logPoct/wat	3.073		Crippen Calculated Property
McVol	162.550	ml/mol	McGowan 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	1647.00		NIST
Inp	1646.00		NIST
Inp	1657.00		NIST
I	[2401.00; 2449.00]
I	2401.00		NIST
I	2449.00		NIST
I	2418.00		NIST
I	2401.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[208.65; 531.49]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.71300e+01
Coefficient B			1.38716e+00
Coefficient C			-1.24160e-03
Coefficient D			4.73060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	208.65	J/mol×K	273.00	Calculated Property
Cp,gas	269.17	J/mol×K	353.78	Calculated Property
Cp,gas	320.03	J/mol×K	434.56	Calculated Property
Cp,gas	362.73	J/mol×K	515.33	Calculated Property
Cp,gas	398.78	J/mol×K	596.11	Calculated Property
Cp,gas	429.66	J/mol×K	676.89	Calculated Property
Cp,gas	456.88	J/mol×K	757.67	Calculated Property
Cp,gas	481.93	J/mol×K	838.44	Calculated Property
Cp,gas	506.30	J/mol×K	919.22	Calculated Property
Cp,gas	531.49	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Desmethoxyencecalin.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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