Chemical Properties of .beta.-Alanine, N-pentafluoropropionyl-, decyl ester

InChI

InChI=1S/C16H26F5NO3/c1-2-3-4-5-6-7-8-9-12-25-13(23)10-11-22-14(24)15(17,18)16(19,20)21/h2-12H2,1H3,(H,22,24)

InChI Key

WYJGCVHNNHDVBT-UHFFFAOYSA-N

Formula

C16H26F5NO3

SMILES

CCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

375.38

• 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	-1849.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.84	kJ/mol	Joback Calculated Property
ΔvapH°	89.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.33		Relay (1.0) Calculated Property
logPoct/wat	4.374		Crippen Calculated Property
McVol	264.140	ml/mol	McGowan Calculated Property
Pc	1222.55	kPa	Joback Calculated Property
Inp	[1862.00; 1862.00]
Inp	1862.00		NIST
Inp	1862.00		NIST
Tboil	559.46	K	Relay (1.0) Calculated Property
Tc	702.92	K	Relay (1.0) Calculated Property
Tfus	305.58	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[416.42; 917.09]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.41100e+00
Coefficient B			1.82782e+00
Coefficient C			-1.20750e-03
Coefficient D			2.95360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	416.42	J/mol×K	273.00	Calculated Property
Cp,gas	510.00	J/mol×K	353.78	Calculated Property
Cp,gas	591.92	J/mol×K	434.56	Calculated Property
Cp,gas	663.10	J/mol×K	515.33	Calculated Property
Cp,gas	724.48	J/mol×K	596.11	Calculated Property
Cp,gas	776.99	J/mol×K	676.89	Calculated Property
Cp,gas	821.58	J/mol×K	757.67	Calculated Property
Cp,gas	859.17	J/mol×K	838.44	Calculated Property
Cp,gas	890.69	J/mol×K	919.22	Calculated Property
Cp,gas	917.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-pentafluoropropionyl-, decyl ester.

Sources

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

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