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

InChI

InChI=1S/C18H30F5NO3/c1-2-3-4-5-6-7-8-9-10-11-14-27-15(25)12-13-24-16(26)17(19,20)18(21,22)23/h2-14H2,1H3,(H,24,26)

InChI Key

XMCBWAAOUREPSF-UHFFFAOYSA-N

Formula

C18H30F5NO3

SMILES

CCCCCCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

403.43

• 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	0.9668		Relay (... Calculated Property
ΔfG°	-1141.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-1889.74	kJ/mol	Relay (... Calculated Property
ΔfusH°	52.43	kJ/mol	Joback Calculated Property
ΔvapH°	97.11	kJ/mol	Relay (... Calculated Property
IE	9.98	eV	Relay (... Calculated Property
log10WS	-5.97		Relay (... Calculated Property
logPoct/wat	5.154		Crippen Calculated Property
McVol	292.320	ml/mol	McGowan Calculated Property
Pc	1103.01	kPa	Joback Calculated Property
Inp	[2056.00; 2056.00]
Inp	2056.00		NIST
Inp	2056.00		NIST
Tboil	579.98	K	Relay (... Calculated Property
Tc	719.26	K	Relay (... Calculated Property
Tfus	316.97	K	Relay (... Calculated Property
Vc	1.092	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[922.13; 1004.05]	J/mol×K	[781.46; 957.89]
Cp,gas	922.13	J/mol×K	781.46	Joback Calculated Property
Cp,gas	937.88	J/mol×K	810.86	Joback Calculated Property
Cp,gas	952.73	J/mol×K	840.27	Joback Calculated Property
Cp,gas	966.72	J/mol×K	869.67	Joback Calculated Property
Cp,gas	979.90	J/mol×K	899.08	Joback Calculated Property
Cp,gas	992.33	J/mol×K	928.48	Joback Calculated Property
Cp,gas	1004.05	J/mol×K	957.89	Joback Calculated Property

Similar Compounds

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

Sources

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

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