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

InChI

InChI=1S/C13H15ClFNO3/c1-3-7-19-13(18)8(2)16-12(17)9-5-4-6-10(14)11(9)15/h4-6,8H,3,7H2,1-2H3,(H,16,17)

InChI Key

WLIDCKCRMJPHIE-UHFFFAOYSA-N

Formula

C13H15ClFNO3

SMILES

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

Molecular Weight¹

287.71

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• 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	0.6903		Relay (1.0) Calculated Property
ΔfG°	-330.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-723.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.93	kJ/mol	Joback Calculated Property
ΔvapH°	83.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-3.99		Relay (1.0) Calculated Property
logPoct/wat	2.551		Crippen Calculated Property
McVol	203.270	ml/mol	McGowan Calculated Property
Pc	2231.30	kPa	Joback Calculated Property
Inp	[2026.00; 2026.00]
Inp	2026.00		NIST
Inp	2026.00		NIST
Tboil	585.60	K	Relay (1.0) Calculated Property
Tc	816.56	K	Relay (1.0) Calculated Property
Tfus	354.76	K	Relay (1.0) Calculated Property
Vc	0.728	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[545.94; 606.50]	J/mol×K	[750.07; 960.15]
Cp,gas	545.94	J/mol×K	750.07	Joback Calculated Property
Cp,gas	558.14	J/mol×K	785.08	Joback Calculated Property
Cp,gas	569.47	J/mol×K	820.10	Joback Calculated Property
Cp,gas	579.96	J/mol×K	855.11	Joback Calculated Property
Cp,gas	589.61	J/mol×K	890.13	Joback Calculated Property
Cp,gas	598.45	J/mol×K	925.14	Joback Calculated Property
Cp,gas	606.50	J/mol×K	960.15	Joback Calculated Property

Similar Compounds

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

Sources

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

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