Chemical Properties of «beta»-Alanine, N-(3-fluorobenzoyl)-, octyl ester

InChI

InChI=1S/C18H26FNO3/c1-2-3-4-5-6-7-13-23-17(21)11-12-20-18(22)15-9-8-10-16(19)14-15/h8-10,14H,2-7,11-13H2,1H3,(H,20,22)

InChI Key

RWHNRCSJOWGCKV-UHFFFAOYSA-N

Formula

C18H26FNO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)c1cccc(F)c1

Molecular Weight¹

323.40

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.18	kJ/mol	Joback Calculated Property
ΔvapH°	105.28	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.09		Relay (1.0) Calculated Property
logPoct/wat	3.849		Crippen Calculated Property
McVol	261.480	ml/mol	McGowan Calculated Property
Pc	1486.14	kPa	Joback Calculated Property
Inp	[2446.00; 2446.00]
Inp	2446.00		NIST
Inp	2446.00		NIST
Tboil	637.17	K	Relay (1.0) Calculated Property
Tfus	306.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, 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	[792.30; 867.48]	J/mol×K	[804.63; 999.96]
Cp,gas	792.30	J/mol×K	804.63	Joback Calculated Property
Cp,gas	807.30	J/mol×K	837.18	Joback Calculated Property
Cp,gas	821.26	J/mol×K	869.74	Joback Calculated Property
Cp,gas	834.23	J/mol×K	902.29	Joback Calculated Property
Cp,gas	846.24	J/mol×K	934.85	Joback Calculated Property
Cp,gas	857.31	J/mol×K	967.40	Joback Calculated Property
Cp,gas	867.48	J/mol×K	999.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-fluorobenzoyl)-, octyl 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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