Chemical Properties of Lophophorine (CAS 17627-78-0)

InChI

InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3

InChI Key

PNFBXEKHLUDPIM-UHFFFAOYSA-N

Formula

C13H17NO3

SMILES

COc1cc2c(c3c1OCO3)C(C)N(C)CC2

Molecular Weight¹

235.28

CAS

17627-78-0

• 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	0.6093		Relay (1.0) Calculated Property
ΔfG°	-63.63	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-319.64	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.52	kJ/mol	Relay (1.0) Calculated Property
IE	7.57	eV	Relay (1.0) Calculated Property
log10WS	-1.85		Relay (1.0) Calculated Property
logPoct/wat	1.973		Crippen Calculated Property
McVol	176.140	ml/mol	McGowan Calculated Property
Pc	2187.88	kPa	Relay (1.0-beta) Calculated Property
Inp	[1850.00; 1850.00]
Inp	1850.00		NIST
Inp	1850.00		NIST
Tboil	586.55	K	Relay (1.0) Calculated Property
Tc	837.52	K	Relay (1.0) Calculated Property
Tfus	373.96	K	Relay (1.0) Calculated Property
Vc	0.675	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Lophophorine.

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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