Chemical Properties of Prajmaline (CAS 35080-11-6)

InChI

InChI=1S/C23H32N2O2/c1-4-10-25-18-11-15(14(5-2)13-26)20-19(25)12-23(22(20)27)16-8-6-7-9-17(16)24(3)21(18)23/h6-9,13-15,18-22,27H,4-5,10-12H2,1-3H3/t14?,15?,18?,19?,20?,21?,22-,23?/m0/s1

InChI Key

FNVKGPJJWIKOEY-XFHIVPIVSA-N

Formula

C23H32N2O2

SMILES

CCCN1C2CC34c5ccccc5N(C)C3C1CC(C(C=O)CC)C2C4O

Molecular Weight¹

368.51

CAS

35080-11-6

• 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	0.7306		Relay (1.0) Calculated Property
ΔfG°	199.50	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-183.06	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	138.47	kJ/mol	Relay (1.0) Calculated Property
IE	7.17	eV	Relay (1.0) Calculated Property
log10WS	-3.27		Relay (1.0) Calculated Property
logPoct/wat	2.831		Crippen Calculated Property
McVol	295.130	ml/mol	McGowan Calculated Property
Pc	1171.20	kPa	Relay (1.0-beta) Calculated Property
Inp	[2887.00; 2925.00]
Inp	2887.00		NIST
Inp	2925.00		NIST
Inp	2925.00		NIST
Tboil	672.91	K	Relay (1.0) Calculated Property
Tc	1023.67	K	Relay (1.0) Calculated Property
Tfus	441.15	K	Relay (1.0) Calculated Property
Vc	1.082	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Prajmaline.

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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