Chemical Properties of D-Alanine, N-(2-chlorobenzoyl)-, butyl ester

InChI

InChI=1S/C14H18ClNO3/c1-3-4-9-19-14(18)10(2)16-13(17)11-7-5-6-8-12(11)15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)

InChI Key

AIJHHKQKRLVNEK-UHFFFAOYSA-N

Formula

C14H18ClNO3

SMILES

CCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

283.75

• ω : Acentric Factor.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7161		Relay (1.0) Calculated Property
ΔfH°gas	-570.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.41	kJ/mol	Joback Calculated Property
ΔvapH°	89.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.78		Relay (1.0) Calculated Property
logPoct/wat	2.802		Crippen Calculated Property
McVol	215.590	ml/mol	McGowan Calculated Property
Pc	2077.43	kPa	Joback Calculated Property
Inp	[2129.00; 2129.00]
Inp	2129.00		NIST
Inp	2129.00		NIST
Tboil	592.41	K	Relay (1.0) Calculated Property
Tc	838.56	K	Relay (1.0) Calculated Property
Tfus	333.64	K	Relay (1.0) Calculated Property
Vc	0.774	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[294.31; 662.86]	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			1.33230e+01
Coefficient B			1.20154e+00
Coefficient C			-6.60860e-04
Coefficient D			1.08860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	294.31	J/mol×K	273.00	Calculated Property
Cp,gas	360.51	J/mol×K	353.78	Calculated Property
Cp,gas	419.60	J/mol×K	434.56	Calculated Property
Cp,gas	471.91	J/mol×K	515.33	Calculated Property
Cp,gas	517.80	J/mol×K	596.11	Calculated Property
Cp,gas	557.60	J/mol×K	676.89	Calculated Property
Cp,gas	591.67	J/mol×K	757.67	Calculated Property
Cp,gas	620.33	J/mol×K	838.44	Calculated Property
Cp,gas	643.95	J/mol×K	919.22	Calculated Property
Cp,gas	662.86	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-chlorobenzoyl)-, butyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.