Chemical Properties of Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)- (CAS 484-18-4)

InChI

InChI=1S/C14H16O4/c1-8(15)12-10(16)7-11(17-4)9-5-6-14(2,3)18-13(9)12/h5-7,16H,1-4H3

InChI Key

LTDSNAYFLFUPPT-UHFFFAOYSA-N

Formula

C14H16O4

SMILES

COc1cc(O)c(C(C)=O)c2c1C=CC(C)(C)O2

Molecular Weight¹

248.27

CAS

484-18-4

Other Names

• Ketone, 7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl methyl
• Alloevodionol
• 1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)ethanone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	32.40	kJ/mol	Joback Calculated Property
logPoct/wat	2.788		Crippen Calculated Property
McVol	188.380	ml/mol	McGowan Calculated Property
Inp	[1899.00; 1899.00]
Inp	1899.00		NIST
Inp	1899.00		NIST
I	[2786.00; 2786.00]
I	2786.00		NIST
I	2786.00		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, Ionization energy, 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	[264.71; 620.96]	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			-5.71600e+01
Coefficient B			1.51408e+00
Coefficient C			-1.37432e-03
Coefficient D			5.38360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	264.71	J/mol×K	273.00	Calculated Property
Cp,gas	330.32	J/mol×K	353.78	Calculated Property
Cp,gas	385.45	J/mol×K	434.56	Calculated Property
Cp,gas	431.80	J/mol×K	515.33	Calculated Property
Cp,gas	471.08	J/mol×K	596.11	Calculated Property
Cp,gas	504.98	J/mol×K	676.89	Calculated Property
Cp,gas	535.22	J/mol×K	757.67	Calculated Property
Cp,gas	563.50	J/mol×K	838.44	Calculated Property
Cp,gas	591.51	J/mol×K	919.22	Calculated Property
Cp,gas	620.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-.

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.
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