Chemical Properties of «beta»-Alanine, N-(3-trifluoromethylbenzoyl)-, octyl ester

InChI

InChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-13-26-17(24)11-12-23-18(25)15-9-8-10-16(14-15)19(20,21)22/h8-10,14H,2-7,11-13H2,1H3,(H,23,25)

InChI Key

VLOOGOLQQWVWSX-UHFFFAOYSA-N

Formula

C19H26F3NO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

373.41

• 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°	-643.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-1111.42	kJ/mol	Joback Calculated Property
ΔfusH°	49.93	kJ/mol	Joback Calculated Property
ΔvapH°	79.42	kJ/mol	Joback Calculated Property
log10WS	-5.97		Crippen Calculated Property
logPoct/wat	4.729		Crippen Calculated Property
McVol	279.110	ml/mol	McGowan Calculated Property
Pc	1351.64	kPa	Joback Calculated Property
Inp	[2433.00; 2433.00]
Inp	2433.00		NIST
Inp	2433.00		NIST
Tboil	840.69	K	Joback Calculated Property
Tc	1036.30	K	Joback Calculated Property
Tfus	521.77	K	Joback Calculated Property
Vc	1.099	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[872.16; 945.38]	J/mol×K	[840.69; 1036.30]
Cp,gas	872.16	J/mol×K	840.69	Joback Calculated Property
Cp,gas	886.65	J/mol×K	873.29	Joback Calculated Property
Cp,gas	900.16	J/mol×K	905.89	Joback Calculated Property
Cp,gas	912.73	J/mol×K	938.50	Joback Calculated Property
Cp,gas	924.43	J/mol×K	971.10	Joback Calculated Property
Cp,gas	935.29	J/mol×K	1003.70	Joback Calculated Property
Cp,gas	945.38	J/mol×K	1036.30	Joback Calculated Property

Similar Compounds

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

Sources

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

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