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

InChI

InChI=1S/C16H22ClNO3/c1-2-3-4-7-12-21-15(19)10-11-18-16(20)13-8-5-6-9-14(13)17/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,18,20)

InChI Key

UNIHSLUFSWZHBU-UHFFFAOYSA-N

Formula

C16H22ClNO3

SMILES

CCCCCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

311.80

• 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	-618.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.11	kJ/mol	Joback Calculated Property
ΔvapH°	100.87	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.51		Relay (1.0) Calculated Property
logPoct/wat	3.583		Crippen Calculated Property
McVol	243.770	ml/mol	McGowan Calculated Property
Pc	1744.82	kPa	Joback Calculated Property
Inp	[2451.00; 2451.00]
Inp	2451.00		NIST
Inp	2451.00		NIST
Tboil	628.84	K	Relay (1.0) Calculated Property
Tfus	315.23	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	[337.05; 765.51]	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			1.31870e+01
Coefficient B			1.38562e+00
Coefficient C			-7.66460e-04
Coefficient D			1.33160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	337.05	J/mol×K	273.00	Calculated Property
Cp,gas	413.36	J/mol×K	353.78	Calculated Property
Cp,gas	481.51	J/mol×K	434.56	Calculated Property
Cp,gas	541.92	J/mol×K	515.33	Calculated Property
Cp,gas	595.02	J/mol×K	596.11	Calculated Property
Cp,gas	641.22	J/mol×K	676.89	Calculated Property
Cp,gas	680.95	J/mol×K	757.67	Calculated Property
Cp,gas	714.63	J/mol×K	838.44	Calculated Property
Cp,gas	742.67	J/mol×K	919.22	Calculated Property
Cp,gas	765.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

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