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

InChI

InChI=1S/C21H36F5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-30-18(28)15-16-27-19(29)20(22,23)21(24,25)26/h2-17H2,1H3,(H,27,29)

InChI Key

NCUDISXZNIRXST-UHFFFAOYSA-N

Formula

C21H36F5NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

445.51

• 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	1.0746		Relay (1.0) Calculated Property
ΔfG°	-1115.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-1948.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.20	kJ/mol	Joback Calculated Property
ΔvapH°	108.80	kJ/mol	Relay (1.0) Calculated Property
IE	10.03	eV	Relay (1.0) Calculated Property
log10WS	-6.87		Relay (1.0) Calculated Property
logPoct/wat	6.325		Crippen Calculated Property
McVol	334.590	ml/mol	McGowan Calculated Property
Pc	918.83	kPa	Joback Calculated Property
Inp	[2345.00; 2345.00]
Inp	2345.00		NIST
Inp	2345.00		NIST
Tboil	607.58	K	Relay (1.0) Calculated Property
Tc	747.71	K	Relay (1.0) Calculated Property
Tfus	328.38	K	Relay (1.0) Calculated Property
Vc	1.253	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1101.04; 1191.33]	J/mol×K	[850.10; 1041.57]
Cp,gas	1101.04	J/mol×K	850.10	Joback Calculated Property
Cp,gas	1118.53	J/mol×K	882.01	Joback Calculated Property
Cp,gas	1134.95	J/mol×K	913.92	Joback Calculated Property
Cp,gas	1150.37	J/mol×K	945.84	Joback Calculated Property
Cp,gas	1164.86	J/mol×K	977.75	Joback Calculated Property
Cp,gas	1178.49	J/mol×K	1009.66	Joback Calculated Property
Cp,gas	1191.33	J/mol×K	1041.57	Joback Calculated Property

Similar Compounds

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

Sources

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

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