Chemical Properties of R,S-4'-methyl-«alpha»-pyrrolidinohexanophenone-M (carboxy-HO-alkyl-), ethylated

InChI

InChI=1S/C19H27NO4/c1-3-7-16(21)17(20-12-5-6-13-20)18(22)14-8-10-15(11-9-14)19(23)24-4-2/h8-11,16-17,21H,3-7,12-13H2,1-2H3

InChI Key

RUYBJGPBIGJWKP-UHFFFAOYSA-N

Formula

C19H27NO4

SMILES

CCCC(O)C(C(=O)c1ccc(C(=O)OCC)cc1)N1CCCC1

Molecular Weight¹

333.42

• ω : Acentric Factor.
• Δ_vapH° : Enthalpy of vaporization 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9207		Relay (1.0) Calculated Property
ΔvapH°	109.33	kJ/mol	Relay (1.0) Calculated Property
IE	8.11	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	2.671		Crippen Calculated Property
McVol	268.810	ml/mol	McGowan Calculated Property
Pc	1334.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[2535.00; 2545.00]
Inp	2535.00		NIST
Inp	2545.00		NIST
Inp	2535.00		NIST
Tboil	654.10	K	Relay (1.0) Calculated Property
Tc	891.50	K	Relay (1.0) Calculated Property
Tfus	395.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation 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 R,S-4'-methyl-«alpha»-pyrrolidinohexanophenone-M (carboxy-HO-alkyl-), ethylated.

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

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