Chemical Properties of 3,5-Dimethoxy-4-hydroxycinnamic acid (CAS 530-59-6)

InChI

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

InChI Key

PCMORTLOPMLEFB-ONEGZZNKSA-N

Formula

C11H12O5

SMILES

COc1cc(C=CC(=O)O)cc(OC)c1O

Molecular Weight¹

224.21

CAS

530-59-6

Other Names

• Sinapinic acid
• Sinapic acid
• trans-3,5-Dimethoxy-4-hydroxycinnamic acid
• 2-Propenoic acid, 3-(4-hydroxy-3,5-dimethoxyphenyl)-
• Cinnamic acid, 4-hydroxy-3,5-dimethoxy-
• 4-Hydroxy-3,5-dimethoxycinnamic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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, Enthalpy of formation at standard conditions, 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	[233.99; 501.84]	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			2.00800e+01
Coefficient B			9.49940e-01
Coefficient C			-6.62480e-04
Coefficient D			1.94300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.99	J/mol×K	273.00	Calculated Property
Cp,gas	281.84	J/mol×K	353.78	Calculated Property
Cp,gas	323.72	J/mol×K	434.56	Calculated Property
Cp,gas	360.27	J/mol×K	515.33	Calculated Property
Cp,gas	392.10	J/mol×K	596.11	Calculated Property
Cp,gas	419.81	J/mol×K	676.89	Calculated Property
Cp,gas	444.03	J/mol×K	757.67	Calculated Property
Cp,gas	465.36	J/mol×K	838.44	Calculated Property
Cp,gas	484.43	J/mol×K	919.22	Calculated Property
Cp,gas	501.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000529; 0.0000130]	Pa×s	[576.89; 694.41]	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			-1.81314e+01
Coefficient B			4.77924e+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.			576.89
Temperature range, max.			694.41
η	0.0000529	Pa×s	576.89	Calculated Property
η	0.0000440	Pa×s	589.95	Calculated Property
η	0.0000370	Pa×s	603.01	Calculated Property
η	0.0000312	Pa×s	616.06	Calculated Property
η	0.0000266	Pa×s	629.12	Calculated Property
η	0.0000228	Pa×s	642.18	Calculated Property
η	0.0000196	Pa×s	655.24	Calculated Property
η	0.0000170	Pa×s	668.29	Calculated Property
η	0.0000149	Pa×s	681.35	Calculated Property
η	0.0000130	Pa×s	694.41	Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Dimethoxy-4-hydroxycinnamic acid.

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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