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

InChI

InChI=1S/C12H18F5NO3/c1-2-3-4-5-8-21-9(19)6-7-18-10(20)11(13,14)12(15,16)17/h2-8H2,1H3,(H,18,20)

InChI Key

CPXNIJLLOKWCQL-UHFFFAOYSA-N

Formula

C12H18F5NO3

SMILES

CCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

319.27

• 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	0.7452		Relay (... Calculated Property
ΔfG°	-1191.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-1768.87	kJ/mol	Relay (... Calculated Property
ΔfusH°	36.89	kJ/mol	Joback Calculated Property
ΔvapH°	72.62	kJ/mol	Relay (... Calculated Property
IE	10.09	eV	Relay (... Calculated Property
log10WS	-3.81		Relay (... Calculated Property
logPoct/wat	2.814		Crippen Calculated Property
McVol	207.780	ml/mol	McGowan Calculated Property
Pc	1686.56	kPa	Joback Calculated Property
Inp	[1484.00; 1484.00]
Inp	1484.00		NIST
Inp	1484.00		NIST
Tboil	512.53	K	Relay (... Calculated Property
Tc	652.75	K	Relay (... Calculated Property
Tfus	288.32	K	Relay (... Calculated Property
Vc	0.765	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[589.92; 657.21]	J/mol×K	[644.18; 809.46]
Cp,gas	589.92	J/mol×K	644.18	Joback Calculated Property
Cp,gas	602.82	J/mol×K	671.73	Joback Calculated Property
Cp,gas	615.00	J/mol×K	699.27	Joback Calculated Property
Cp,gas	626.50	J/mol×K	726.82	Joback Calculated Property
Cp,gas	637.35	J/mol×K	754.37	Joback Calculated Property
Cp,gas	647.57	J/mol×K	781.92	Joback Calculated Property
Cp,gas	657.21	J/mol×K	809.46	Joback Calculated Property

Similar Compounds

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

Sources

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

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