Chemical Properties of Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate) (CAS 20733-94-2)

InChI

InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

InChI Key

JHLPYWLKSLVYOI-SNAWJCMRSA-N

Formula

C12H14O5

SMILES

COC(=O)C=Cc1cc(OC)c(O)c(OC)c1

Molecular Weight¹

238.24

CAS

20733-94-2

Other Names

• 3,5-dimethoxy-4-hydroxy cinnamic acid methyl ester

• 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_fusH : Enthalpy of fusion at a given temperature (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).
• 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°	[29.86; 29.86]	kJ/mol
ΔfusH°	29.86	kJ/mol	Solubilities of Cinnamic Acid Esters in Ionic Liquids
ΔfusH°	29.86	kJ/mol	Solubilities of Cinnamic Acid Esters in Organic Solvents
IE	7.93	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	176.930	ml/mol	McGowan Calculated Property
Inp	2092.10		NIST
Tboil	588.30	K	Relay (1.0) Calculated Property
Tfus	417.60	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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.30; 535.81]	J/mol×K	[716.51; 937.06]
Cp,gas	472.30	J/mol×K	716.51	Joback Calculated Property
Cp,gas	484.50	J/mol×K	753.27	Joback Calculated Property
Cp,gas	496.01	J/mol×K	790.03	Joback Calculated Property
Cp,gas	506.86	J/mol×K	826.78	Joback Calculated Property
Cp,gas	517.09	J/mol×K	863.54	Joback Calculated Property
Cp,gas	526.73	J/mol×K	900.30	Joback Calculated Property
Cp,gas	535.81	J/mol×K	937.06	Joback Calculated Property
η	[0.0000082; 0.0001238]	Pa×s	[499.72; 716.51]
η	0.0001238	Pa×s	499.72	Joback Calculated Property
η	0.0000677	Pa×s	535.85	Joback Calculated Property
η	0.0000399	Pa×s	571.98	Joback Calculated Property
η	0.0000251	Pa×s	608.12	Joback Calculated Property
η	0.0000166	Pa×s	644.25	Joback Calculated Property
η	0.0000115	Pa×s	680.38	Joback Calculated Property
η	0.0000082	Pa×s	716.51	Joback Calculated Property
ΔfusH	29.85	kJ/mol	361.80	NIST

Similar Compounds

Find more compounds similar to Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate).

Mixtures

• 2-Propanol, 2-methyl- + Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate)
• Amylene hydrate + Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate)
• Ethyl Acetate + Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate)
• n-Hexane + Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate)

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
• Solubilities of cinnamic acid esters in binary mixtures of ionic liquids and organic solvents
• Solubilities of Cinnamic Acid Esters in Ionic Liquids
• Solubilities of Cinnamic Acid Esters in Organic Solvents
• Joback Method
• McGowan Method
• NIST Webbook

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