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

• 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	0.7121		Relay (1.0) Calculated Property
ΔfG°	-1194.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1789.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.37	kJ/mol	Joback Calculated Property
ΔvapH°	71.05	kJ/mol	Relay (1.0) Calculated Property
IE	10.11	eV	Relay (1.0) Calculated Property
log10WS	-3.72		Relay (1.0) 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	510.47	K	Relay (1.0) Calculated Property
Tc	652.19	K	Relay (1.0) Calculated Property
Tfus	293.39	K	Relay (1.0) Calculated Property
Vc	0.755	m3/kmol	Relay (1.0) 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.