Chemical Properties of «beta»-Alanine, N-(4-butylbenzoyl)-, isobutyl ester

«beta»-Alanine, N-(4-butylbenzoyl)-, isobutyl ester

InChI
InChI=1S/C18H27NO3/c1-4-5-6-15-7-9-16(10-8-15)18(21)19-12-11-17(20)22-13-14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,21)
InChI Key
JKJDPQSTDFTUNG-UHFFFAOYSA-N
Formula
C18H27NO3
SMILES
CCCCc1ccc(C(=O)NCCC(=O)OCC(C)C)cc1
Molecular Weight1
305.41
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Physical Properties

Property Value Unit Source
ΔfH°gas -648.22 kJ/mol Relay (1.0) Calculated Property
ΔfusH° 43.57 kJ/mol Joback Calculated Property
ΔvapH° 101.49 kJ/mol Relay (1.0) Calculated Property
logPoct/wat 3.348 Crippen Calculated Property
McVol 259.710 ml/mol McGowan Calculated Property
Pc 1548.78 kPa Joback Calculated Property
Inp 2478.00 NIST
Tboil 644.85 K Relay (1.0) Calculated Property
Tc 855.68 K Relay (1.0) Calculated Property
Tfus 313.80 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [365.76; 860.96] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-3.20400e+00
Coefficient B1.57476e+00
Coefficient C-8.58060e-04
Coefficient D1.47460e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 365.76 J/mol×K 273.00 Calculated Property
Cp,gas 453.05 J/mol×K 353.78 Calculated Property
Cp,gas 531.18 J/mol×K 434.56 Calculated Property
Cp,gas 600.63 J/mol×K 515.33 Calculated Property
Cp,gas 661.85 J/mol×K 596.11 Calculated Property
Cp,gas 715.32 J/mol×K 676.89 Calculated Property
Cp,gas 761.50 J/mol×K 757.67 Calculated Property
Cp,gas 800.85 J/mol×K 838.44 Calculated Property
Cp,gas 833.85 J/mol×K 919.22 Calculated Property
Cp,gas 860.96 J/mol×K 1000.00 Calculated Property

Similar Compounds

«beta»-Alanine, N-(4-butylbenzoyl)-, propyl ester. «beta»-Alanine, N-(4-butylbenzoyl)-, butyl ester. .beta.-Alanine, N-(4-butylbenzoyl)-, ethyl ester. «beta»-Alanine, N-(4-butylbenzoyl)-, hexyl ester. «beta»-Alanine, N-(4-butylbenzoyl)-, pentyl ester. .beta.-Alanine, N-(4-butylbenzoyl)-, undecyl ester. «beta»-Alanine, N-(4-butylbenzoyl)-, octyl ester. «beta»-Alanine, N-(4-butylbenzoyl)-, heptyl ester. .beta.-Alanine, N-(4-butylbenzoyl)-, decyl ester. .beta.-Alanine, N-(4-butylbenzoyl)-, nonyl ester. «beta»-Alanine, N-(4-butylbenzoyl)-, isohexyl ester. «beta»-Alanine, N-(4-ethylbenzoyl)-, isobutyl ester. «beta»-Alanine, N-(4-ethylbenzoyl)-, butyl ester. «beta»-Alanine, N-(4-ethylbenzoyl)-, isohexyl ester. .BETA.-alanine, n-(4-ethylbenzoyl)-, propyl ester.

Find more compounds similar to «beta»-Alanine, N-(4-butylbenzoyl)-, isobutyl ester.

Sources

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