Chemical Properties of «beta»-Alanine, n-heptafluorobutyryl-, butyl ester

InChI

InChI=1S/C11H14F7NO3/c1-2-3-6-22-7(20)4-5-19-8(21)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3,(H,19,21)

InChI Key

CACSVWBMQVQIBE-UHFFFAOYSA-N

Formula

C11H14F7NO3

SMILES

CCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

341.22

• 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°	-1586.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-1973.30	kJ/mol	Joback Calculated Property
ΔfusH°	33.05	kJ/mol	Joback Calculated Property
ΔvapH°	52.81	kJ/mol	Joback Calculated Property
log10WS	-3.54		Crippen Calculated Property
logPoct/wat	2.669		Crippen Calculated Property
McVol	197.230	ml/mol	McGowan Calculated Property
Pc	1721.73	kPa	Joback Calculated Property
Inp	[1334.00; 1334.00]
Inp	1334.00		NIST
Inp	1334.00		NIST
Tboil	616.61	K	Joback Calculated Property
Tc	777.42	K	Joback Calculated Property
Tfus	399.87	K	Joback Calculated Property
Vc	0.809	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[558.02; 619.53]	J/mol×K	[616.61; 777.42]
Cp,gas	558.02	J/mol×K	616.61	Joback Calculated Property
Cp,gas	569.96	J/mol×K	643.41	Joback Calculated Property
Cp,gas	581.17	J/mol×K	670.21	Joback Calculated Property
Cp,gas	591.70	J/mol×K	697.01	Joback Calculated Property
Cp,gas	601.58	J/mol×K	723.81	Joback Calculated Property
Cp,gas	610.84	J/mol×K	750.62	Joback Calculated Property
Cp,gas	619.53	J/mol×K	777.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, n-heptafluorobutyryl-, butyl ester.

Sources

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

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