Chemical Properties of Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 1, TFA

Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 1, TFA

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InChI
InChI=1S/C22H14F12O12/c1-40-13(35)7-4-2-3-5-8(7)42-14-12(46-18(39)22(32,33)34)11(45-17(38)21(29,30)31)10(44-16(37)20(26,27)28)9(43-14)6-41-15(36)19(23,24)25/h2-5,9-12,14H,6H2,1H3/t9-,10-,11+,12-,14?/m0/s1
InChI Key
NWJNOOFMDOXMLR-ZAOAHOKWSA-N
Formula
C22H14F12O12
SMILES
COC(=O)c1ccccc1OC1OC(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 -3456.33 kJ/mol Joback Calculated Property
Δfgas -4175.93 kJ/mol Joback Calculated Property
Δfus 72.91 kJ/mol Joback Calculated Property
Δvap 104.41 kJ/mol Joback Calculated Property
logPoct/wat 3.10 Crippen Calculated Property
Pc 975.95 kPa Joback Calculated Property
Tboil 1144.43 K Joback Calculated Property
Tc 1432.36 K Joback Calculated Property
Tfus 793.42 K Joback Calculated Property
Vc 1.42 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1230.27 J/mol×K 1144.43 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 6
-O- (ring) 1
-F 12
=CH- (ring) 4
=C< (ring) 2
-CH2- 1
>C< 4
-CH3 1
>C=O (nonring) 5
>CH- (ring) 5

Similar Compounds

Pentosyl «beta»-D-glucopyranoside of methyl salicylate, isomer # 2, TFA. Methyl salicylate, Gly, TFA. Methyl salicylate, Rut, TFA. Vanillin, .beta.-D-glucopyranoside, TFA. Eugenol, .beta.-D-glucopyranoside, TFA. Galactopyranoside, p-nitrophenyl, tetraacetate, beta-d-. Scopoletin .beta.-D-glucopyranoside, TFA. .beta.-D-Glucopyranoside, 4-(acetyloxy)phenyl, tetraacetate. Salicin. 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside. Nalmefene, bis(trifluoroacetate). Flavone-3-rutinoside, 3,3',4',5,7-pentahydroxy. Rutin. Cyanocobalamin. Heptafluorobutyryl-codeine.

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