Chemical Properties of «beta»-Alanine, n-pentafluoropropionyl-, isohexyl ester

InChI

InChI=1S/C12H18F5NO3/c1-8(2)4-3-7-21-9(19)5-6-18-10(20)11(13,14)12(15,16)17/h8H,3-7H2,1-2H3,(H,18,20)

InChI Key

QGWMGCPJHYKYJS-UHFFFAOYSA-N

Formula

C12H18F5NO3

SMILES

CC(C)CCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

319.27

• 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°	-1194.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1598.25	kJ/mol	Joback Calculated Property
ΔfusH°	33.37	kJ/mol	Joback Calculated Property
ΔvapH°	57.58	kJ/mol	Joback Calculated Property
log10WS	-3.41		Crippen Calculated Property
logPoct/wat	2.670		Crippen Calculated Property
McVol	207.780	ml/mol	McGowan Calculated Property
Pc	1697.70	kPa	Joback Calculated Property
Inp	[1436.00; 1436.00]
Inp	1436.00		NIST
Inp	1436.00		NIST
Tboil	643.74	K	Joback Calculated Property
Tc	811.12	K	Joback Calculated Property
Tfus	392.54	K	Joback Calculated Property
Vc	0.835	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[590.38; 658.52]	J/mol×K	[643.74; 811.12]
Cp,gas	590.38	J/mol×K	643.74	Joback Calculated Property
Cp,gas	603.47	J/mol×K	671.64	Joback Calculated Property
Cp,gas	615.83	J/mol×K	699.53	Joback Calculated Property
Cp,gas	627.48	J/mol×K	727.43	Joback Calculated Property
Cp,gas	638.46	J/mol×K	755.33	Joback Calculated Property
Cp,gas	648.80	J/mol×K	783.22	Joback Calculated Property
Cp,gas	658.52	J/mol×K	811.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, n-pentafluoropropionyl-, isohexyl ester.

Sources

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

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