Chemical Properties of a-Pyrrolidinopropiophenone (CAS 92040-10-3)

InChI

InChI=1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3

InChI Key

KPUJAQRFIJAORQ-UHFFFAOYSA-N

Formula

C13H17NO

SMILES

CC(C(=O)c1ccccc1)N1CCCC1

Molecular Weight¹

203.28

CAS

92040-10-3

Other Names

• Pyrrolidine, 1-(1-benzoylethyl)

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4802		Relay (1.0) Calculated Property
ΔfG°	125.23	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-87.69	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	74.88	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
log10WS	-1.17		Relay (1.0) Calculated Property
logPoct/wat	2.354		Crippen Calculated Property
McVol	170.960	ml/mol	McGowan Calculated Property
Pc	2285.67	kPa	Relay (1.0-beta) Calculated Property
Inp	[1595.00; 1595.00]
Inp	1595.00		NIST
Inp	1595.00		NIST
Tboil	565.21	K	Relay (1.0) Calculated Property
Tc	794.08	K	Relay (1.0) Calculated Property
Tfus	359.97	K	Relay (1.0) Calculated Property
Vc	0.612	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 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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