Chemical Properties of 4'-Methyl-a-pyrrolidinopropiophenone (CAS 1313393-58-6)

InChI

InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3

InChI Key

APSJUNFBAXIXLK-UHFFFAOYSA-N

Formula

C14H19NO

SMILES

Cc1ccc(C(=O)C(C)N2CCCC2)cc1

Molecular Weight¹

217.31

CAS

1313393-58-6

Other Names

• Pyrrolidine, 1-(1-(4-methylbenzoyl)ethyl)

• 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).
• 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
ΔfH°gas	-123.87	kJ/mol	Relay (1.0) Calculated Property
IE	7.67	eV	Relay (1.0) Calculated Property
log10WS	-1.78		Relay (1.0) Calculated Property
logPoct/wat	2.662		Crippen Calculated Property
McVol	185.050	ml/mol	McGowan Calculated Property
Inp	[1725.00; 1725.00]
Inp	1725.00		NIST
Inp	1725.00		NIST
Inp	1725.00		NIST
Tboil	584.92	K	Relay (1.0) Calculated Property
Tc	802.10	K	Relay (1.0) Calculated Property
Tfus	367.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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 4'-Methyl-a-pyrrolidinopropiophenone.

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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