Chemical Properties of L-Proline, N-(3-methylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C19H27NO3/c1-14(2)7-6-12-23-19(22)17-10-5-11-20(17)18(21)16-9-4-8-15(3)13-16/h4,8-9,13-14,17H,5-7,10-12H2,1-3H3

InChI Key

CNQWUGSQDTZTNH-UHFFFAOYSA-N

Formula

C19H27NO3

SMILES

Cc1cccc(C(=O)N2CCCC2C(=O)OCCCC(C)C)c1

Molecular Weight¹

317.42

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-4.08		Relay (1.0) Calculated Property
logPoct/wat	3.579		Crippen Calculated Property
McVol	262.940	ml/mol	McGowan Calculated Property
Inp	[2478.00; 2478.00]
Inp	2478.00		NIST
Inp	2478.00		NIST
Tfus	318.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Similar Compounds

Find more compounds similar to L-Proline, N-(3-methylbenzoyl)-, isohexyl 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
• 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.