Chemical Properties of L-Valine, N-(3-methylbenzoyl)-, pentadecyl ester

InChI

InChI=1S/C28H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-28(31)26(23(2)3)29-27(30)25-20-18-19-24(4)22-25/h18-20,22-23,26H,5-17,21H2,1-4H3,(H,29,30)

InChI Key

XBBZOEKHEPGWLQ-UHFFFAOYSA-N

Formula

C28H47NO3

SMILES

CCCCCCCCCCCCCCCOC(=O)C(N=C(O)c1cccc(C)c1)C(C)C

Molecular Weight¹

445.68

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
ω	1.3037		Relay (1.0) Calculated Property
ΔfH°gas	-830.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-7.06		Relay (1.0) Calculated Property
logPoct/wat	7.959		Crippen Calculated Property
McVol	400.610	ml/mol	McGowan Calculated Property
Pc	781.56	kPa	Joback Calculated Property
Inp	[3304.00; 3304.00]
Inp	3304.00		NIST
Inp	3304.00		NIST
Tboil	697.75	K	Relay (1.0) Calculated Property
Tc	925.41	K	Relay (1.0) Calculated Property
Tfus	367.87	K	Relay (1.0) Calculated Property
Vc	1.469	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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.

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methylbenzoyl)-, pentadecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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