Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, pentyl ester

InChI

InChI=1S/C15H19F2NO3/c1-3-4-5-8-21-15(20)10(2)18-14(19)11-6-7-12(16)13(17)9-11/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)

InChI Key

JMKRYJDFZZUCCH-UHFFFAOYSA-N

Formula

C15H19F2NO3

SMILES

CCCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

299.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	41.57	kJ/mol	Joback Calculated Property
log10WS	-4.35		Relay (1.0) Calculated Property
logPoct/wat	2.817		Crippen Calculated Property
McVol	220.980	ml/mol	McGowan Calculated Property
Inp	[2041.00; 2041.00]
Inp	2041.00		NIST
Inp	2041.00		NIST
Tboil	585.28	K	Relay (1.0) Calculated Property
Tfus	322.90	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[321.06; 717.28]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.60040e+01
Coefficient B			1.25384e+00
Coefficient C			-6.60620e-04
Coefficient D			9.80600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.06	J/mol×K	273.00	Calculated Property
Cp,gas	391.24	J/mol×K	353.78	Calculated Property
Cp,gas	454.16	J/mol×K	434.56	Calculated Property
Cp,gas	510.13	J/mol×K	515.33	Calculated Property
Cp,gas	559.45	J/mol×K	596.11	Calculated Property
Cp,gas	602.44	J/mol×K	676.89	Calculated Property
Cp,gas	639.41	J/mol×K	757.67	Calculated Property
Cp,gas	670.67	J/mol×K	838.44	Calculated Property
Cp,gas	696.52	J/mol×K	919.22	Calculated Property
Cp,gas	717.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, pentyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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