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

InChI

InChI=1S/C12H16F7NO3/c1-2-3-4-7-23-8(21)5-6-20-9(22)10(13,14)11(15,16)12(17,18)19/h2-7H2,1H3,(H,20,22)

InChI Key

PVONQJZVLUWSGW-UHFFFAOYSA-N

Formula

C12H16F7NO3

SMILES

CCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

355.25

• 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	0.7434		Relay (1.0) Calculated Property
ΔfG°	-1578.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-2161.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.64	kJ/mol	Joback Calculated Property
ΔvapH°	71.99	kJ/mol	Relay (1.0) Calculated Property
IE	10.11	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	3.059		Crippen Calculated Property
McVol	211.320	ml/mol	McGowan Calculated Property
Pc	1592.35	kPa	Joback Calculated Property
Inp	[1415.00; 1415.00]
Inp	1415.00		NIST
Inp	1415.00		NIST
Tboil	508.74	K	Relay (1.0) Calculated Property
Tc	643.53	K	Relay (1.0) Calculated Property
Tfus	274.32	K	Relay (1.0) Calculated Property
Vc	0.780	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[608.96; 673.04]	J/mol×K	[639.49; 800.76]
Cp,gas	608.96	J/mol×K	639.49	Joback Calculated Property
Cp,gas	621.37	J/mol×K	666.37	Joback Calculated Property
Cp,gas	633.03	J/mol×K	693.25	Joback Calculated Property
Cp,gas	643.99	J/mol×K	720.12	Joback Calculated Property
Cp,gas	654.29	J/mol×K	747.00	Joback Calculated Property
Cp,gas	663.96	J/mol×K	773.88	Joback Calculated Property
Cp,gas	673.04	J/mol×K	800.76	Joback Calculated Property

Similar Compounds

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

Sources

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

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