Chemical Properties of Pyrrobutamine M (oxo), acetylated

InChI

InChI=1S/C20H20ClNO/c21-19-10-8-16(9-11-19)15-18(17-5-2-1-3-6-17)12-14-22-13-4-7-20(22)23/h1-3,5-6,8-12H,4,7,13-15H2/b18-12+

InChI Key

ORFURAUSBAEOCC-LDADJPATSA-N

Formula

C20H20ClNO

SMILES

O=C1CCCN1CC=C(Cc1ccc(Cl)cc1)c1ccccc1

Molecular Weight¹

325.83

• 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	0.6445		Relay (... Calculated Property
ΔfG°	283.79	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	25.65	kJ/mol	Relay (... Calculated Property
ΔvapH°	114.88	kJ/mol	Relay (... Calculated Property
IE	8.24	eV	Relay (... Calculated Property
log10WS	-4.58		Relay (... Calculated Property
logPoct/wat	4.588		Crippen Calculated Property
McVol	253.770	ml/mol	McGowan Calculated Property
Pc	1719.13	kPa	Relay (... Calculated Property ⚠️
Inp	[2920.00; 2920.00]
Inp	2920.00		NIST
Inp	2920.00		NIST
Tboil	703.88	K	Relay (... Calculated Property
Tc	974.73	K	Relay (... Calculated Property
Tfus	361.02	K	Relay (... Calculated Property
Vc	0.896	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrrobutamine M (oxo), acetylated.

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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