Chemical Properties of D-alanine, n-(3-chloro-2-fluorobenzoyl)-, isobutyl ester

D-alanine, n-(3-chloro-2-fluorobenzoyl)-, isobutyl ester

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InChI
InChI=1S/C14H17ClFNO3/c1-8(2)7-20-14(19)9(3)17-13(18)10-5-4-6-11(15)12(10)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChI Key
FAQBVVBBADVRJR-UHFFFAOYSA-N
Formula
C14H17ClFNO3
SMILES
CC(C)COC(=O)C(C)NC(=O)c1cccc(Cl)c1F
Molecular Weight1
301.74
Sources

Physical Properties

Property Value Unit Source
Δf -324.92 kJ/mol Joback Calculated Property
Δfgas -645.02 kJ/mol Joback Calculated Property
Δfus 34.99 kJ/mol Joback Calculated Property
Δvap 75.49 kJ/mol Joback Calculated Property
logPoct/wat 2.80 Crippen Calculated Property
Pc 2056.76 kPa Joback Calculated Property
Tboil 772.51 K Joback Calculated Property
Tc 983.54 K Joback Calculated Property
Tfus 474.26 K Joback Calculated Property
Vc 0.83 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 600.11 J/mol×K 772.51 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 2
-O- (nonring) 1
-F 1
=CH- (ring) 3
=C< (ring) 3
-CH2- 1
-Cl 1
>NH 1
>C=O (nonring) 2
-CH3 3

Similar Compounds

D-alanine, n-(3-chloro-2-fluorobenzoyl)-, propyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, butyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, ethyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, pentyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, hexyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, isohexyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, octadecyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, hexadecyl ester. D-alanine, n-(3-chloro-2-fluorobenzoyl)-, heptadecyl ester. L-Valine, N-(3-chloro-2-fluorobenzoyl)-, decyl ester. L-Valine, N-(3-chloro-2-fluorobenzoyl)-, undecyl ester. D-alanine, n-(2,4-difluorobenzoyl)-, propyl ester. D-alanine, n-(2,4-difluorobenzoyl)-, pentyl ester. D-alanine, n-(2,4-difluorobenzoyl)-, octadecyl ester. D-alanine, n-(2,4-difluorobenzoyl)-, eicosyl ester.

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