Chemical Properties of Vanillin, .beta.-D-glucopyranoside, TFA

Vanillin, .beta.-D-glucopyranoside, TFA

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InChI
InChI=1S/C22H14F12O12/c1-40-9-4-7(5-35)2-3-8(9)42-14-13(46-18(39)22(32,33)34)12(45-17(38)21(29,30)31)11(44-16(37)20(26,27)28)10(43-14)6-41-15(36)19(23,24)25/h2-5,10-14H,6H2,1H3/t10-,11-,12+,13-,14-/m0/s1
InChI Key
BVIJWNGBLGFVLR-HPCHECBXSA-N
Formula
C22H14F12O12
SMILES
COc1cc(C=O)ccc1OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
Molecular Weight1
698.32
Sources

Physical Properties

Property Value Unit Source
Δf -3436.56 kJ/mol Joback Calculated Property
Δfgas -4160.40 kJ/mol Joback Calculated Property
Δfus 73.21 kJ/mol Joback Calculated Property
Δvap 105.05 kJ/mol Joback Calculated Property
logPoct/wat 3.14 Crippen Calculated Property
Pc 973.52 kPa Joback Calculated Property
Tboil 1144.20 K Joback Calculated Property
Tc 1435.01 K Joback Calculated Property
Tfus 798.01 K Joback Calculated Property
Vc 1.43 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1228.93 J/mol×K 1144.2 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 6
-O- (ring) 1
-F 12
>C=O (nonring) 4
=CH- (ring) 3
=C< (ring) 3
-CH2- 1
>C< 4
O=CH- (aldehyde) 1
-CH3 1
>CH- (ring) 5

Similar Compounds

Eugenol, .beta.-D-glucopyranoside, TFA. Scopoletin .beta.-D-glucopyranoside, TFA. Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 2, TFA. Methyl salicylate, Gly, TFA. Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 1, TFA. Methyl salicylate, Rut, TFA. .beta.-D-Glucopyranoside, 4-(acetyloxy)phenyl, tetraacetate. Galactopyranoside, p-nitrophenyl, tetraacetate, beta-d-. 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside. 7-Hydroxy-2-oxo-2h-chromen-6-yl hexopyranoside. p-Tolyl-«beta»-D-glucuronide, tris(trimethylsilyl) ether, trimethylsilyl ester. Rutin. Flavone-3-rutinoside, 3,3',4',5,7-pentahydroxy. Nalmefene, bis(trifluoroacetate). 4-Nitrophenyl-«beta»-D-galacturonide, tris(trimethylsilyl) ether, trimethylsilyl ester.

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