Chemical Properties of 5-(3-Acetamidopropyl)-5H-dibenzo[a,d]cycloheptene (CAS 19070-26-9)

InChI

InChI=1S/C20H21NO/c1-15(22)21-14-6-11-20-18-9-4-2-7-16(18)12-13-17-8-3-5-10-19(17)20/h2-5,7-10,12-13,20H,6,11,14H2,1H3,(H,21,22)

InChI Key

NCRPPNXANDRVKZ-UHFFFAOYSA-N

Formula

C20H21NO

SMILES

CC(O)=NCCCC1c2ccccc2C=Cc2ccccc21

Molecular Weight¹

291.39

CAS

19070-26-9

Other Names

• Protriptyline M(Nor), acetylated

• 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	0.7850		Relay (... Calculated Property
ΔfG°	310.64	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-7.03	kJ/mol	Relay (... Calculated Property
ΔvapH°	138.50	kJ/mol	Relay (... Calculated Property
IE	7.74	eV	Relay (... Calculated Property
log10WS	-4.75		Relay (... Calculated Property
logPoct/wat	5.059		Crippen Calculated Property
McVol	241.530	ml/mol	McGowan Calculated Property
Pc	1813.86	kPa	Joback Calculated Property
Inp	[2780.00; 2780.00]
Inp	2780.00		NIST
Inp	2780.00		NIST
Tboil	712.53	K	Relay (... Calculated Property
Tc	992.23	K	Relay (... Calculated Property
Tfus	431.99	K	Relay (... Calculated Property
Vc	0.837	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 5-(3-Acetamidopropyl)-5H-dibenzo[a,d]cycloheptene.

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
• Joback Method
• McGowan Method
• NIST Webbook

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