Chemical Properties of L-Valine, N-(3-bromobenzoyl)-, decyl ester

InChI

InChI=1S/C22H34BrNO3/c1-4-5-6-7-8-9-10-11-15-27-22(26)20(17(2)3)24-21(25)18-13-12-14-19(23)16-18/h12-14,16-17,20H,4-11,15H2,1-3H3,(H,24,25)

InChI Key

DRPWVWMEBOPNPV-UHFFFAOYSA-N

Formula

C22H34BrNO3

SMILES

CCCCCCCCCCOC(=O)C(NC(=O)c1cccc(Br)c1)C(C)C

Molecular Weight¹

440.41

• 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).
• 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°	55.69	kJ/mol	Joback Calculated Property
log10WS	-6.82		Relay (1.0) Calculated Property
logPoct/wat	5.887		Crippen Calculated Property
McVol	333.570	ml/mol	McGowan Calculated Property
Pc	1232.88	kPa	Joback Calculated Property
Inp	[2954.00; 2954.00]
Inp	2954.00		NIST
Inp	2954.00		NIST
Tboil	662.50	K	Relay (1.0) Calculated Property
Tfus	345.90	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[464.28; 1076.93]	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			-3.31000e-01
Coefficient B			1.99886e+00
Coefficient C			-1.15026e-03
Coefficient D			2.28660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	464.28	J/mol×K	273.00	Calculated Property
Cp,gas	572.98	J/mol×K	353.78	Calculated Property
Cp,gas	669.84	J/mol×K	434.56	Calculated Property
Cp,gas	755.57	J/mol×K	515.33	Calculated Property
Cp,gas	830.90	J/mol×K	596.11	Calculated Property
Cp,gas	896.57	J/mol×K	676.89	Calculated Property
Cp,gas	953.28	J/mol×K	757.67	Calculated Property
Cp,gas	1001.76	J/mol×K	838.44	Calculated Property
Cp,gas	1042.73	J/mol×K	919.22	Calculated Property
Cp,gas	1076.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-bromobenzoyl)-, decyl 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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