Chemical Properties of Clemastine (CAS 15686-51-8)

InChI

InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3

InChI Key

YNNUSGIPVFPVBX-UHFFFAOYSA-N

Formula

C21H26ClNO

SMILES

CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1

Molecular Weight¹

343.89

CAS

15686-51-8

Other Names

• Pyrrolidine, 2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, [R-(R*,R*)]-
• (+)-(2R)-2-[2-[[(R)-p-Chloro-«alpha»-methyl-«alpha»-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine
• Meclastine

• 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	0.6314		Relay (1.0) Calculated Property
ΔfG°	238.39	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-80.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.12	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	5.104		Crippen Calculated Property
McVol	276.460	ml/mol	McGowan Calculated Property
Pc	1443.46	kPa	Relay (1.0-beta) Calculated Property
Inp	[2415.00; 2446.00]
Inp	2420.00		NIST
Inp	Outlier 2446.00		NIST
Inp	2420.00		NIST
Inp	2430.00		NIST
Inp	2415.00		NIST
Inp	2420.00		NIST
Tboil	652.63	K	Relay (1.0) Calculated Property
Tc	924.85	K	Relay (1.0) Calculated Property
Tfus	350.95	K	Relay (1.0) Calculated Property
Vc	0.991	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Clemastine.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.