Chemical Properties of «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, decyl ester

InChI

InChI=1S/C20H28F3NO3/c1-2-3-4-5-6-7-8-9-14-27-17(25)12-13-24-20(26)15-10-11-16(21)19(23)18(15)22/h10-11H,2-9,12-14H2,1H3,(H,24,26)

InChI Key

KVYSKKXHWZASQO-UHFFFAOYSA-N

Formula

C20H28F3NO3

SMILES

CCCCCCCCCCOC(=O)CCNC(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

387.44

• 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).
• 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
ΔfG°	-656.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-1146.25	kJ/mol	Joback Calculated Property
ΔfusH°	59.16	kJ/mol	Joback Calculated Property
ΔvapH°	84.26	kJ/mol	Joback Calculated Property
log10WS	-6.70		Crippen Calculated Property
logPoct/wat	4.908		Crippen Calculated Property
McVol	293.200	ml/mol	McGowan Calculated Property
Pc	1218.29	kPa	Joback Calculated Property
Inp	[2561.00; 2561.00]
Inp	2561.00		NIST
Inp	2561.00		NIST
Tboil	876.76	K	Joback Calculated Property
Tc	1074.69	K	Joback Calculated Property
Tfus	555.66	K	Joback Calculated Property
Vc	1.167	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[928.27; 1001.65]	J/mol×K	[876.76; 1074.69]
Cp,gas	928.27	J/mol×K	876.76	Joback Calculated Property
Cp,gas	943.03	J/mol×K	909.75	Joback Calculated Property
Cp,gas	956.75	J/mol×K	942.74	Joback Calculated Property
Cp,gas	969.44	J/mol×K	975.72	Joback Calculated Property
Cp,gas	981.13	J/mol×K	1008.71	Joback Calculated Property
Cp,gas	991.86	J/mol×K	1041.70	Joback Calculated Property
Cp,gas	1001.65	J/mol×K	1074.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,3,4-trifluorobenzoyl)-, decyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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