Chemical Properties of Promethazine M (nor-HO-), diacetylated

InChI

InChI=1S/C20H22N2O3S/c1-13(21(4)14(2)23)12-22-17-7-5-6-8-19(17)26-20-11-16(25-15(3)24)9-10-18(20)22/h5-11,13H,12H2,1-4H3

InChI Key

KMVWESWNNGFUJE-UHFFFAOYSA-N

Formula

C20H22N2O3S

SMILES

CC(=O)Oc1ccc2c(c1)Sc1ccccc1N2CC(C)N(C)C(C)=O

Molecular Weight¹

370.46

Other Names

• Promethazine M (nor-hydroxy-), 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	0.8033		Relay (1.0) Calculated Property
ΔfG°	34.86	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-360.97	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	124.94	kJ/mol	Relay (1.0) Calculated Property
IE	7.29	eV	Relay (1.0) Calculated Property
log10WS	-3.88		Relay (1.0) Calculated Property
logPoct/wat	4.081		Crippen Calculated Property
McVol	279.600	ml/mol	McGowan Calculated Property
Pc	1809.78	kPa	Relay (1.0-beta) Calculated Property
Inp	[3015.00; 3017.00]
Inp	3015.00		NIST
Inp	3017.00		NIST
Tboil	727.54	K	Relay (1.0) Calculated Property
Tc	999.35	K	Relay (1.0) Calculated Property
Tfus	404.27	K	Relay (1.0) Calculated Property
Vc	0.988	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Promethazine M (nor-HO-), diacetylated.

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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