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

Furaneol, .beta.-D-glucopyranoside, TFA

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InChI
InChI=1S/C20H14F12O12/c1-4-7(33)8(5(2)39-4)41-12-11(44-16(37)20(30,31)32)10(43-15(36)19(27,28)29)9(42-14(35)18(24,25)26)6(40-12)3-38-13(34)17(21,22)23/h4,6,9-12H,3H2,1-2H3/t4?,6-,9-,10+,11-,12+/m0/s1
InChI Key
RTCLBMVJHDXPSV-MFLTXKOCSA-N
Formula
C20H14F12O12
SMILES
CC1=C(OC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=O)C(F)(F)F)C(=O)C(C)O1
Molecular Weight1
674.30
Sources

Physical Properties

Property Value Unit Source
Δf -3503.49 kJ/mol Joback Calculated Property
Δfgas -4289.29 kJ/mol Joback Calculated Property
Δfus 73.16 kJ/mol Joback Calculated Property
Δvap 98.49 kJ/mol Joback Calculated Property
logPoct/wat 2.47 Crippen Calculated Property
Pc 1002.08 kPa Joback Calculated Property
Tboil 1109.89 K Joback Calculated Property
Tc 1379.40 K Joback Calculated Property
Tfus 791.27 K Joback Calculated Property
Vc 1.35 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1203.23 J/mol×K 1109.89 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

neryl 6- O-(.beta.-D-apiofuranosyl)-.beta.-D-glucopyranoside, TFA. Vomifoliol, .beta.-D-glucopyranoside, TFA. furanlinalyloxide 6- O-(«beta»-D-apiofuranosyl)-«beta»-D-glucopyranoside, TFA. Vomifoliol, rutinoside, TFA. 9-Hydroxymegastigma-4,6-dien-3-one (isomer # 1), «beta»-D-glucopyranoside, TFA. 9-Hydroxymegastigma-4,6-dien-3-one (isomer # 2), «beta»-D-glucopyranoside, TFA. Vomifolyl «beta»-D-glucopyranoside, TFA. (6S,9R)-Vomifolyl 9-O-«beta»-D-glucopyranoside, TFA. 3-Oxo-.alpha.-ionol, Gly, TFA. 3,6-Epoxy-7-megastigmen-5,9-diol .beta.-D-glucopyranoside, TFA. (S)-LInalool, B-D-Glu, TFA. (S)-Linalol «beta»-D-glucopyranoside, TFA. Linalool, Gly, TFA. ( S)-linalyl 6- O-(«alpha»-L-rhamonopyranosyl)-«beta»-D-glucopyranoside, TFA. (S)-Linalol rutinoside, TFA.

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