Chemical Properties of Mandelic acid, 3,4-dihydroxy, DCTFA-acetate

Mandelic acid, 3,4-dihydroxy, DCTFA-acetate

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InChI
InChI=1S/C15H10Cl2F4O7/c1-6(22)25-9-4-3-8(5-10(9)26-7(2)23)11-12(24)28-13(27-11,14(16,18)19)15(17,20)21/h3-5,11H,1-2H3
InChI Key
LTHCVEVXKXZLQD-UHFFFAOYSA-N
Formula
C15H10Cl2F4O7
SMILES
CC(=O)Oc1ccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)cc1OC(C)=O
Molecular Weight1
449.14
Sources

Physical Properties

Property Value Unit Source
Δf -1368.17 kJ/mol Joback Calculated Property
Δfgas -1808.68 kJ/mol Joback Calculated Property
Δfus 43.51 kJ/mol Joback Calculated Property
Δvap 85.87 kJ/mol Joback Calculated Property
logPoct/wat 3.51 Crippen Calculated Property
Pc 1937.24 kPa Joback Calculated Property
Tboil 929.87 K Joback Calculated Property
Tc 1164.01 K Joback Calculated Property
Tfus 673.55 K Joback Calculated Property
Vc 0.95 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 745.74 J/mol×K 929.87 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 2
-O- (ring) 2
-F 4
=CH- (ring) 3
=C< (ring) 3
-Cl 2
>C< 2
-CH3 2
>C< (ring) 1
>C=O (nonring) 2
>C=O (ring) 1
>CH- (ring) 1

Similar Compounds

Mandelic acid, 3-hydroxy, DCTFA-acetate. Mandelic acid, 2-hydroxy, DCTFA-acetate. Thebaine. Ergocristin. ERGOTAMINE. AJMALINE, M(HO-), AC. Nalmefene, bis(trifluoroacetate). Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-. Thebacon. 3,4-dihydroxymandelic acid, TFA-ME. Brucine. DIHYDROERGOKRYPTINE. Cupric trifluoroacetylacetonate. Acetimide, N-(6,7,9,10-tetrahydro-1,2,3,10-tetramethoxy-9-oxo-5H-10,12a-epoxybenzo(a)heptalen-7-yl)-. Naloxone, bis(trimethylsilyl) ether.

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