Chemical Properties of «beta»-Alanine, N-(4-fluorobenzoyl)-, dodecyl ester

InChI

InChI=1S/C22H34FNO3/c1-2-3-4-5-6-7-8-9-10-11-18-27-21(25)16-17-24-22(26)19-12-14-20(23)15-13-19/h12-15H,2-11,16-18H2,1H3,(H,24,26)

InChI Key

HDLNWVOAKCQQIB-UHFFFAOYSA-N

Formula

C22H34FNO3

SMILES

CCCCCCCCCCCCOC(=O)CCNC(=O)c1ccc(F)cc1

Molecular Weight¹

379.51

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-917.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.54	kJ/mol	Joback Calculated Property
ΔvapH°	123.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-6.27		Relay (1.0) Calculated Property
logPoct/wat	5.410		Crippen Calculated Property
McVol	317.840	ml/mol	McGowan Calculated Property
Pc	1127.59	kPa	Joback Calculated Property
Inp	[2927.00; 2927.00]
Inp	2927.00		NIST
Inp	2927.00		NIST
Tboil	669.32	K	Relay (1.0) Calculated Property
Tc	884.66	K	Relay (1.0) Calculated Property
Tfus	328.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[1028.27; 1107.47]	J/mol×K	[896.15; 1098.75]
Cp,gas	1028.27	J/mol×K	896.15	Joback Calculated Property
Cp,gas	1044.32	J/mol×K	929.92	Joback Calculated Property
Cp,gas	1059.17	J/mol×K	963.68	Joback Calculated Property
Cp,gas	1072.86	J/mol×K	997.45	Joback Calculated Property
Cp,gas	1085.45	J/mol×K	1031.22	Joback Calculated Property
Cp,gas	1096.97	J/mol×K	1064.98	Joback Calculated Property
Cp,gas	1107.47	J/mol×K	1098.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-fluorobenzoyl)-, dodecyl 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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