Chemical Properties of 3,4-Dimethoxybenzylideneacetone (CAS 15001-27-1)

InChI

InChI=1S/C12H14O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-8H,1-3H3/b5-4+

InChI Key

XUYBNDHXZMIALN-SNAWJCMRSA-N

Formula

C12H14O3

SMILES

COc1ccc(C=CC(C)=O)cc1OC

Molecular Weight¹

206.24

CAS

15001-27-1

Other Names

• 4-(3,4-Dimethoxyphenyl)-3-buten-2-one
• 3-Buten-2-one, 4-(3,4-dimethoxyphenyl)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[225.62; 509.25]	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			3.08500e+01
Coefficient B			8.11560e-01
Coefficient C			-3.69220e-04
Coefficient D			3.60600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.62	J/mol×K	273.00	Calculated Property
Cp,gas	273.35	J/mol×K	353.78	Calculated Property
Cp,gas	316.75	J/mol×K	434.56	Calculated Property
Cp,gas	355.96	J/mol×K	515.33	Calculated Property
Cp,gas	391.07	J/mol×K	596.11	Calculated Property
Cp,gas	422.20	J/mol×K	676.89	Calculated Property
Cp,gas	449.47	J/mol×K	757.67	Calculated Property
Cp,gas	472.99	J/mol×K	838.44	Calculated Property
Cp,gas	492.88	J/mol×K	919.22	Calculated Property
Cp,gas	509.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009291; 0.0001455]	Pa×s	[365.77; 579.70]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.20060e+01
Coefficient B			1.83787e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			365.77
Temperature range, max.			579.70
η	0.0009291	Pa×s	365.77	Calculated Property
η	0.0006838	Pa×s	389.54	Calculated Property
η	0.0005213	Pa×s	413.31	Calculated Property
η	0.0004093	Pa×s	437.08	Calculated Property
η	0.0003295	Pa×s	460.85	Calculated Property
η	0.0002710	Pa×s	484.62	Calculated Property
η	0.0002269	Pa×s	508.39	Calculated Property
η	0.0001931	Pa×s	532.16	Calculated Property
η	0.0001666	Pa×s	555.93	Calculated Property
η	0.0001455	Pa×s	579.70	Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Dimethoxybenzylideneacetone.

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

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