Chemical Properties of «beta»-Alanine, N-(3-fluorobenzoyl)-, decyl ester

InChI

InChI=1S/C20H30FNO3/c1-2-3-4-5-6-7-8-9-15-25-19(23)13-14-22-20(24)17-11-10-12-18(21)16-17/h10-12,16H,2-9,13-15H2,1H3,(H,22,24)

InChI Key

PAYWLXBEXQGXRX-UHFFFAOYSA-N

Formula

C20H30FNO3

SMILES

CCCCCCCCCCOC(=O)CCNC(=O)c1cccc(F)c1

Molecular Weight¹

351.46

• 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	0.9991		Relay (1.0) Calculated Property
ΔfG°	-247.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-869.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.77	kJ/mol	Joback Calculated Property
ΔvapH°	112.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-5.74		Relay (1.0) Calculated Property
logPoct/wat	4.630		Crippen Calculated Property
McVol	289.660	ml/mol	McGowan Calculated Property
Pc	1327.14	kPa	Joback Calculated Property
Inp	[2651.00; 2651.00]
Inp	2651.00		NIST
Inp	2651.00		NIST
Tboil	651.48	K	Relay (1.0) Calculated Property
Tc	869.21	K	Relay (1.0) Calculated Property
Tfus	318.92	K	Relay (1.0) Calculated Property
Vc	1.072	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[915.25; 992.54]	J/mol×K	[868.26; 1068.64]
Cp,gas	915.25	J/mol×K	868.26	Joback Calculated Property
Cp,gas	930.70	J/mol×K	901.66	Joback Calculated Property
Cp,gas	945.08	J/mol×K	935.05	Joback Calculated Property
Cp,gas	958.41	J/mol×K	968.45	Joback Calculated Property
Cp,gas	970.74	J/mol×K	1001.85	Joback Calculated Property
Cp,gas	982.10	J/mol×K	1035.24	Joback Calculated Property
Cp,gas	992.54	J/mol×K	1068.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-fluorobenzoyl)-, decyl ester.

Sources

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

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