Chemical Properties of D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester

InChI

InChI=1S/C18H23F4NO3/c1-3-4-5-6-7-10-26-17(25)12(2)23-16(24)14-11-13(18(20,21)22)8-9-15(14)19/h8-9,11-12H,3-7,10H2,1-2H3,(H,23,24)

InChI Key

URPYCFURRXEENA-UHFFFAOYSA-N

Formula

C18H23F4NO3

SMILES

CCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

377.37

• 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	0.8735		Relay (1.0) Calculated Property
ΔfG°	-858.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-1458.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.51	kJ/mol	Joback Calculated Property
ΔvapH°	91.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-5.58		Relay (1.0) Calculated Property
logPoct/wat	4.476		Crippen Calculated Property
McVol	266.790	ml/mol	McGowan Calculated Property
Pc	1396.46	kPa	Joback Calculated Property
Inp	[2143.00; 2143.00]
Inp	2143.00		NIST
Inp	2143.00		NIST
Tboil	605.08	K	Relay (1.0) Calculated Property
Tc	824.81	K	Relay (1.0) Calculated Property
Tfus	366.29	K	Relay (1.0) Calculated Property
Vc	0.975	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[821.61; 891.31]	J/mol×K	[821.62; 1014.57]
Cp,gas	821.61	J/mol×K	821.62	Joback Calculated Property
Cp,gas	835.44	J/mol×K	853.78	Joback Calculated Property
Cp,gas	848.33	J/mol×K	885.94	Joback Calculated Property
Cp,gas	860.32	J/mol×K	918.10	Joback Calculated Property
Cp,gas	871.45	J/mol×K	950.26	Joback Calculated Property
Cp,gas	881.77	J/mol×K	982.42	Joback Calculated Property
Cp,gas	891.31	J/mol×K	1014.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester.

Sources

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

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