Chemical Properties of L-Valine, N-pentafluorobenzoyl-, butyl ester

InChI

InChI=1S/C16H18F5NO3/c1-4-5-6-25-16(24)14(7(2)3)22-15(23)8-9(17)11(19)13(21)12(20)10(8)18/h7,14H,4-6H2,1-3H3,(H,22,23)

InChI Key

XCPRTIWVLORDNS-UHFFFAOYSA-N

Formula

C16H18F5NO3

SMILES

CCCCOC(=O)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(C)C

Molecular Weight¹

367.31

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfH°gas	-1367.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.71	kJ/mol	Joback Calculated Property
ΔvapH°	87.05	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	240.380	ml/mol	McGowan Calculated Property
Inp	[1918.00; 1918.00]
Inp	1918.00		NIST
Inp	1918.00		NIST
Tboil	566.57	K	Relay (1.0) Calculated Property
Tfus	358.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[707.48; 771.26]	J/mol×K	[774.99; 959.14]
Cp,gas	707.48	J/mol×K	774.99	Joback Calculated Property
Cp,gas	720.16	J/mol×K	805.68	Joback Calculated Property
Cp,gas	732.01	J/mol×K	836.37	Joback Calculated Property
Cp,gas	743.04	J/mol×K	867.06	Joback Calculated Property
Cp,gas	753.25	J/mol×K	897.75	Joback Calculated Property
Cp,gas	762.65	J/mol×K	928.45	Joback Calculated Property
Cp,gas	771.26	J/mol×K	959.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-pentafluorobenzoyl-, butyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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