Chemical Properties of D-Alanine, N-(3-chloro-2-fluorobenzoyl)-, pentyl ester

InChI

InChI=1S/C15H19ClFNO3/c1-3-4-5-9-21-15(20)10(2)18-14(19)11-7-6-8-12(16)13(11)17/h6-8,10H,3-5,9H2,1-2H3,(H,18,19)

InChI Key

YKUICNAPNCVSIH-UHFFFAOYSA-N

Formula

C15H19ClFNO3

SMILES

CCCCCOC(=O)C(C)NC(=O)c1cccc(Cl)c1F

Molecular Weight¹

315.77

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.11	kJ/mol	Joback Calculated Property
log10WS	-4.64		Relay (1.0) Calculated Property
logPoct/wat	3.331		Crippen Calculated Property
McVol	231.450	ml/mol	McGowan Calculated Property
Pc	1875.65	kPa	Joback Calculated Property
Inp	[2213.00; 2213.00]
Inp	2213.00		NIST
Inp	2213.00		NIST
Tfus	346.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[654.19; 718.43]	J/mol×K	[795.83; 1002.26]
Cp,gas	654.19	J/mol×K	795.83	Joback Calculated Property
Cp,gas	667.15	J/mol×K	830.24	Joback Calculated Property
Cp,gas	679.18	J/mol×K	864.64	Joback Calculated Property
Cp,gas	690.29	J/mol×K	899.05	Joback Calculated Property
Cp,gas	700.53	J/mol×K	933.45	Joback Calculated Property
Cp,gas	709.90	J/mol×K	967.86	Joback Calculated Property
Cp,gas	718.43	J/mol×K	1002.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3-chloro-2-fluorobenzoyl)-, pentyl 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.