Chemical Properties of Cinnamoylcocaine

InChI

InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+

InChI Key

MQIXMJWNEKUAOZ-DHZHZOJOSA-N

Formula

C19H23NO4

SMILES

COC(=O)C1C(OC(=O)C=Cc2ccccc2)CC2CCC1N2C

Molecular Weight¹

329.39

• 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	0.6287		Relay (1.0) Calculated Property
ΔfG°	-102.87	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-543.68	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.25	eV	Relay (1.0) Calculated Property
log10WS	-2.55		Relay (1.0) Calculated Property
logPoct/wat	2.267		Crippen Calculated Property
McVol	253.650	ml/mol	McGowan Calculated Property
Pc	1616.76	kPa	Relay (1.0-beta) Calculated Property
Inp	[2480.00; 2495.00]
Inp	2480.00		NIST
Inp	2480.00		NIST
Inp	2495.00		NIST
Inp	2480.00		NIST
Tboil	647.29	K	Relay (1.0) Calculated Property
Tc	924.33	K	Relay (1.0) Calculated Property
Tfus	403.52	K	Relay (1.0) Calculated Property
Vc	0.884	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Cinnamoylcocaine.

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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