Chemical Properties of .BETA.-alanine, n-(3-methylbenzoyl)-, isohexyl ester

.BETA.-alanine, n-(3-methylbenzoyl)-, isohexyl ester

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InChI
InChI=1S/C17H25NO3/c1-13(2)6-5-11-21-16(19)9-10-18-17(20)15-8-4-7-14(3)12-15/h4,7-8,12-13H,5-6,9-11H2,1-3H3,(H,18,20)
InChI Key
FFFIGCZGYBFMAM-UHFFFAOYSA-N
Formula
C17H25NO3
SMILES
Cc1cccc(C(=O)NCCC(=O)OCCCC(C)C)c1
Molecular Weight1
291.39
Sources

Physical Properties

Property Value Unit Source
Δf -80.85 kJ/mol Joback Calculated Property
Δfgas -478.34 kJ/mol Joback Calculated Property
Δfus 39.40 kJ/mol Joback Calculated Property
Δvap 78.32 kJ/mol Joback Calculated Property
logPoct/wat 3.09 Crippen Calculated Property
Pc 1730.34 kPa Joback Calculated Property
Tboil 799.91 K Joback Calculated Property
Tc 1005.41 K Joback Calculated Property
Tfus 480.04 K Joback Calculated Property
Vc 0.94 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 733.88 J/mol×K 799.91 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>CH- 1
-CH3 3
=CH- (ring) 4
=C< (ring) 2
-CH2- 5
>NH 1
>C=O (nonring) 2

Similar Compounds

.BETA.-alanine, n-(3-methylbenzoyl)-, heptyl ester. .BETA.-alanine, n-(3-methylbenzoyl)-, decyl ester. .BETA.-alanine, n-(3-methylbenzoyl)-, undecyl ester. .BETA.-alanine, n-(3-methylbenzoyl)-, octyl ester. .BETA.-alanine, n-(3-methylbenzoyl)-, butyl ester. .BETA.- alanine, n-(3-methylbenzoyl)-, ethyl ester. .BETA.-alanine, n-(3-methylbenzoyl)-, isobutyl ester. .BETA.-alanine, n-(3-trifluoromethylbenzoyl)-, isohexyl ester. .BETA.-alanine, n-(4-methylbenzoyl)-, pentyl ester. .BETA.-alanine, n-(3-trifluoromethylbenzoyl)-, hexyl ester. .BETA.-alanine, n-(3-trifluoromethylbenzoyl)-, heptyl ester. .BETA.-alanine, n-(4-methylbenzoyl)-, hexyl ester. .BETA.-alanine, n-(3-trifluoromethylbenzoyl)-, nonyl ester. .BETA.-alanine, n-(3-trifluoromethylbenzoyl)-, tetradecyl ester. .BETA.-alanine, n-(3-trifluoromethylbenzoyl)-, decyl ester.

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