Chemical Properties of D-Alanine, N-(4-butylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C26H43NO3/c1-4-6-8-9-10-11-12-13-14-15-21-30-26(29)22(3)27-25(28)24-19-17-23(18-20-24)16-7-5-2/h17-20,22H,4-16,21H2,1-3H3,(H,27,28)

InChI Key

KIPISLLURSFBED-UHFFFAOYSA-N

Formula

C26H43NO3

SMILES

CCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

417.63

• 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°	64.29	kJ/mol	Joback Calculated Property
log10WS	-6.91		Relay (1.0) Calculated Property
logPoct/wat	6.612		Crippen Calculated Property
McVol	372.430	ml/mol	McGowan Calculated Property
Pc	913.29	kPa	Joback Calculated Property
Inp	[3227.00; 3227.00]
Inp	3227.00		NIST
Inp	3227.00		NIST
Tboil	678.52	K	Relay (1.0) Calculated Property
Tfus	330.64	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	[535.47; 1273.68]	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			-1.04760e+01
Coefficient B			2.33476e+00
Coefficient C			-1.29326e-03
Coefficient D			2.42660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	535.47	J/mol×K	273.00	Calculated Property
Cp,gas	664.39	J/mol×K	353.78	Calculated Property
Cp,gas	779.80	J/mol×K	434.56	Calculated Property
Cp,gas	882.46	J/mol×K	515.33	Calculated Property
Cp,gas	973.14	J/mol×K	596.11	Calculated Property
Cp,gas	1052.61	J/mol×K	676.89	Calculated Property
Cp,gas	1121.63	J/mol×K	757.67	Calculated Property
Cp,gas	1180.97	J/mol×K	838.44	Calculated Property
Cp,gas	1231.40	J/mol×K	919.22	Calculated Property
Cp,gas	1273.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-butylbenzoyl)-, 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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