Chemical Properties of Mandelic acid, 3-hydroxy, DCTFA-acetate

Mandelic acid, 3-hydroxy, DCTFA-acetate

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InChI
InChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-3-7(5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChI Key
NFIKAKAFHSSFLW-UHFFFAOYSA-N
Formula
C13H8Cl2F4O5
SMILES
CC(=O)Oc1cccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)c1
Molecular Weight1
391.10
Sources

Physical Properties

Property Value Unit Source
Δf -1141.46 kJ/mol Joback Calculated Property
Δfgas -1511.13 kJ/mol Joback Calculated Property
Δfus 35.93 kJ/mol Joback Calculated Property
Δvap 71.60 kJ/mol Joback Calculated Property
logPoct/wat 3.59 Crippen Calculated Property
Pc 2244.00 kPa Joback Calculated Property
Tboil 802.84 K Joback Calculated Property
Tc 1038.43 K Joback Calculated Property
Tfus 566.33 K Joback Calculated Property
Vc 0.81 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 603.07 J/mol×K 802.84 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Mandelic acid, 3,4-dihydroxy, DCTFA-acetate. Mandelic acid, 2-hydroxy, DCTFA-acetate. Thebaine. Ergocristin. ERGOTAMINE. Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-. Cupric trifluoroacetylacetonate. Brucine. AJMALINE, M(HO-), AC. Nalmefene, bis(trifluoroacetate). DIHYDROERGOKRYPTINE. Thebacon. Naloxone, bis(trimethylsilyl) ether. Ergotamine, dihydro, methanesulfonate (salt). DIHYDROERGOTAMINE.

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