Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, octyl ester

InChI

InChI=1S/C18H25F2NO3/c1-3-4-5-6-7-8-11-24-18(23)13(2)21-17(22)14-9-10-15(19)16(20)12-14/h9-10,12-13H,3-8,11H2,1-2H3,(H,21,22)

InChI Key

OSXWZAJWZWIYAP-UHFFFAOYSA-N

Formula

C18H25F2NO3

SMILES

CCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

341.39

• 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	0.8924		Relay (1.0) Calculated Property
ΔfG°	-471.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-978.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.76	kJ/mol	Joback Calculated Property
ΔvapH°	99.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
log10WS	-5.39		Relay (1.0) Calculated Property
logPoct/wat	3.987		Crippen Calculated Property
McVol	263.250	ml/mol	McGowan Calculated Property
Pc	1473.62	kPa	Joback Calculated Property
Inp	[2337.00; 2337.00]
Inp	2337.00		NIST
Inp	2337.00		NIST
Tboil	611.67	K	Relay (1.0) Calculated Property
Tc	829.75	K	Relay (1.0) Calculated Property
Tfus	336.21	K	Relay (1.0) Calculated Property
Vc	0.967	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[805.34; 878.18]	J/mol×K	[826.31; 1022.60]
Cp,gas	805.34	J/mol×K	826.31	Joback Calculated Property
Cp,gas	819.86	J/mol×K	859.03	Joback Calculated Property
Cp,gas	833.39	J/mol×K	891.74	Joback Calculated Property
Cp,gas	845.97	J/mol×K	924.46	Joback Calculated Property
Cp,gas	857.60	J/mol×K	957.17	Joback Calculated Property
Cp,gas	868.33	J/mol×K	989.89	Joback Calculated Property
Cp,gas	878.18	J/mol×K	1022.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, octyl ester.

Sources

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

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