Chemical Properties of D-Alanine, N-(4-butylbenzoyl)-, isohexyl ester

D-Alanine, N-(4-butylbenzoyl)-, isohexyl ester

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InChI
InChI=1S/C20H31NO3/c1-5-6-9-17-10-12-18(13-11-17)19(22)21-16(4)20(23)24-14-7-8-15(2)3/h10-13,15-16H,5-9,14H2,1-4H3,(H,21,22)
InChI Key
FATRVLFVVZDRLX-UHFFFAOYSA-N
Formula
C20H31NO3
SMILES
CCCCc1ccc(C(=O)NC(C)C(=O)OCCCC(C)C)cc1
Molecular Weight1
333.46
Sources

Physical Properties

Property Value Unit Source
Δf -58.03 kJ/mol Joback Calculated Property
Δfgas -545.54 kJ/mol Joback Calculated Property
Δfus 43.65 kJ/mol Joback Calculated Property
Δvap 84.61 kJ/mol Joback Calculated Property
logPoct/wat 4.13 Crippen Calculated Property
Pc 1388.15 kPa Joback Calculated Property
Tboil 868.11 K Joback Calculated Property
Tc 1074.99 K Joback Calculated Property
Tfus 498.85 K Joback Calculated Property
Vc 1.10 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 909.00 J/mol×K 868.11 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

D-Alanine, N-(4-butylbenzoyl)-, pentyl ester. D-Alanine, N-(4-butylbenzoyl)-, hexyl ester. D-Alanine, N-(4-butylbenzoyl)-, heptyl ester. D-Alanine, N-(4-butylbenzoyl)-, tridecyl ester. D-Alanine, N-(4-butylbenzoyl)-, pentadecyl ester. D-Alanine, N-(4-butylbenzoyl)-, dodecyl ester. D-Alanine, N-(4-ethylbenzoyl)-, isohexyl ester. D-Alanine, N-(4-ethylbenzoyl)-, pentyl ester. D-Alanine, N-(4-ethylbenzoyl)-, hexyl ester. D-Alanine, N-(4-ethylbenzoyl)-, heptyl ester. D-Alanine, N-(4-ethylbenzoyl)-, nonyl ester. D-Alanine, N-(4-ethylbenzoyl)-, dodecyl ester. D-Alanine, N-(4-ethylbenzoyl)-, pentadecyl ester. D-Alanine, N-(4-ethylbenzoyl)-, heptadecyl ester. D-Alanine, N-(4-ethylbenzoyl)-, hexadecyl ester.

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