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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1768.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.47	kJ/mol	Joback Calculated Property
ΔvapH°	73.49	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.81		Relay (1.0) Calculated Property
logPoct/wat	2.814		Crippen Calculated Property
McVol	207.780	ml/mol	McGowan Calculated Property
Pc	1631.17	kPa	Joback Calculated Property
Inp	[1484.00; 1484.00]
Inp	1484.00		NIST
Inp	1484.00		NIST
Tboil	512.53	K	Relay (1.0) Calculated Property
Tc	656.31	K	Relay (1.0) Calculated Property
Tfus	286.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[584.40; 652.83]	J/mol×K	[626.31; 788.98]
Cp,gas	584.40	J/mol×K	626.31	Joback Calculated Property
Cp,gas	597.56	J/mol×K	653.42	Joback Calculated Property
Cp,gas	609.98	J/mol×K	680.53	Joback Calculated Property
Cp,gas	621.68	J/mol×K	707.64	Joback Calculated Property
Cp,gas	632.71	J/mol×K	734.76	Joback Calculated Property
Cp,gas	643.08	J/mol×K	761.87	Joback Calculated Property
Cp,gas	652.83	J/mol×K	788.98	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

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.
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