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

417.62

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-5.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-664.10	kJ/mol	Joback Calculated Property
ΔfusH°	62.71	kJ/mol	Joback Calculated Property
ΔvapH°	98.36	kJ/mol	Joback Calculated Property
log10WS	-8.29		Crippen Calculated Property
logPoct/wat	6.612		Crippen Calculated Property
McVol	372.430	ml/mol	McGowan Calculated Property
Pc	936.35	kPa	Joback Calculated Property
Inp	[3227.00; 3227.00]
Inp	3227.00		NIST
Inp	3227.00		NIST
Tboil	1005.83	K	Joback Calculated Property
Tc	1232.32	K	Joback Calculated Property
Tfus	581.47	K	Joback Calculated Property
Vc	1.442	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1275.93; 1360.14]	J/mol×K	[1005.83; 1232.32]
Cp,gas	1275.93	J/mol×K	1005.83	Joback Calculated Property
Cp,gas	1293.41	J/mol×K	1043.58	Joback Calculated Property
Cp,gas	1309.41	J/mol×K	1081.33	Joback Calculated Property
Cp,gas	1324.01	J/mol×K	1119.08	Joback Calculated Property
Cp,gas	1337.28	J/mol×K	1156.83	Joback Calculated Property
Cp,gas	1349.30	J/mol×K	1194.57	Joback Calculated Property
Cp,gas	1360.14	J/mol×K	1232.32	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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