Chemical Properties of ethyl caffeate (CAS 102-37-4)

ethyl caffeate

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InChI
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChI Key
WDKYDMULARNCIS-GQCTYLIASA-N
Formula
C11H12O4
SMILES
CCOC(=O)C=Cc1ccc(O)c(O)c1
Molecular Weight1
208.21
CAS
102-37-4
Sources

Physical Properties

Property Value Unit Source
Δf -308.79 kJ/mol Joback Calculated Property
Δfgas -516.04 kJ/mol Joback Calculated Property
Δfus 32.84 kJ/mol Joback Calculated Property
Δvap 77.50 kJ/mol Joback Calculated Property
logPoct/wat 1.67 Crippen Calculated Property
Pc 4178.49 kPa Joback Calculated Property
Tboil 719.45 K Joback Calculated Property
Tc 955.96 K Joback Calculated Property
Tfus 530.67 K Joback Calculated Property
Vc 0.48 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 420.74 J/mol×K 719.45 Joback Calculated Property
η 0.00 Pa×s 719.45 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
-CH3 1
=CH- (ring) 3
=C< (ring) 3
-CH2- 1
=CH- 2
>C=O (nonring) 1
-OH (phenol) 2

Similar Compounds

Cinnamic acid, 3,4-dihydroxy-. Ferulic acid ethyl ester. 2-Propenoic acid, 3-(3-hydroxyphenyl)-, methyl ester. Ethyl 3-(3,4-dimethoxyphenyl)acrylate. 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester. 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, methyl ester. 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester, cis. 2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, methyl ester, trans. 3-Hydroxy-4-methoxycinnamic acid. 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-. trans-Ferulic acid. Methyl 4-hydroxy-3,5-dimethoxycinnamate (methyl sinapate). 2-Propenoic acid, 3-(3-hydroxyphenyl)-. 2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester. 2-Propenoic acid, 3-(3-hydroxyphenyl)-, (E)-.

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