Chemical Properties of 2-(3,4-DIMETHOXYBENZYLIDENE)-1,3-INDANDIONE

InChI

InChI=1S/C18H14O4/c1-21-15-8-7-11(10-16(15)22-2)9-14-17(19)12-5-3-4-6-13(12)18(14)20/h3-10H,1-2H3

InChI Key

OVHSLRSKIAKFOH-UHFFFAOYSA-N

Formula

C18H14O4

SMILES

COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC

Molecular Weight¹

294.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.07	kJ/mol	Joback Calculated Property
log10WS	-4.47		Relay (1.0) Calculated Property
logPoct/wat	3.166		Crippen Calculated Property
McVol	216.680	ml/mol	McGowan Calculated Property
Inp	[2525.00; 2525.00]
Inp	2525.00		NIST
Inp	2525.00		NIST
Inp	2525.00		NIST
Tboil	687.78	K	Relay (1.0) Calculated Property
Tfus	440.78	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[290.62; 676.15]	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			4.03900e+01
Coefficient B			1.01444e+00
Coefficient C			-3.50780e-04
Coefficient D			-2.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.62	J/mol×K	273.00	Calculated Property
Cp,gas	354.14	J/mol×K	353.78	Calculated Property
Cp,gas	412.69	J/mol×K	434.56	Calculated Property
Cp,gas	466.19	J/mol×K	515.33	Calculated Property
Cp,gas	514.55	J/mol×K	596.11	Calculated Property
Cp,gas	557.68	J/mol×K	676.89	Calculated Property
Cp,gas	595.49	J/mol×K	757.67	Calculated Property
Cp,gas	627.90	J/mol×K	838.44	Calculated Property
Cp,gas	654.82	J/mol×K	919.22	Calculated Property
Cp,gas	676.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-(3,4-DIMETHOXYBENZYLIDENE)-1,3-INDANDIONE.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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