Chemical Properties of «beta»-Alanine, N-(2-chlorobenzoyl)-, heptyl ester

InChI

InChI=1S/C17H24ClNO3/c1-2-3-4-5-8-13-22-16(20)11-12-19-17(21)14-9-6-7-10-15(14)18/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,19,21)

InChI Key

PRLIOWSYVIEWKX-UHFFFAOYSA-N

Formula

C17H24ClNO3

SMILES

CCCCCCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

325.83

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-640.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.70	kJ/mol	Joback Calculated Property
ΔvapH°	104.33	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.89		Relay (1.0) Calculated Property
logPoct/wat	3.974		Crippen Calculated Property
McVol	257.860	ml/mol	McGowan Calculated Property
Pc	1612.88	kPa	Joback Calculated Property
Inp	[2550.00; 2550.00]
Inp	2550.00		NIST
Inp	2550.00		NIST
Tboil	636.07	K	Relay (1.0) Calculated Property
Tfus	317.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[358.26; 817.10]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.22780e+01
Coefficient B			1.48062e+00
Coefficient C			-8.20860e-04
Coefficient D			1.45060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.26	J/mol×K	273.00	Calculated Property
Cp,gas	439.77	J/mol×K	353.78	Calculated Property
Cp,gas	512.58	J/mol×K	434.56	Calculated Property
Cp,gas	577.15	J/mol×K	515.33	Calculated Property
Cp,gas	633.93	J/mol×K	596.11	Calculated Property
Cp,gas	683.38	J/mol×K	676.89	Calculated Property
Cp,gas	725.97	J/mol×K	757.67	Calculated Property
Cp,gas	762.14	J/mol×K	838.44	Calculated Property
Cp,gas	792.37	J/mol×K	919.22	Calculated Property
Cp,gas	817.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-chlorobenzoyl)-, heptyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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