Chemical Properties of Californine-M (nor-) AC

InChI

InChI=1S/C20H17NO5/c1-10(22)21-15-2-11-4-17-19(25-8-23-17)6-13(11)16(21)3-12-5-18-20(7-14(12)15)26-9-24-18/h4-7,15-16H,2-3,8-9H2,1H3

InChI Key

HCMZTUUUKUXOFC-UHFFFAOYSA-N

Formula

C20H17NO5

SMILES

CC(=O)N1C2Cc3cc4c(cc3C1Cc1cc3c(cc12)OCO3)OCO4

Molecular Weight¹

351.35

• 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	0.8050		Relay (1.0) Calculated Property
ΔfG°	-119.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-492.02	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	133.46	kJ/mol	Relay (1.0) Calculated Property
IE	7.52	eV	Relay (1.0) Calculated Property
log10WS	-4.43		Relay (1.0) Calculated Property
logPoct/wat	2.887		Crippen Calculated Property
McVol	236.730	ml/mol	McGowan Calculated Property
Pc	1589.48	kPa	Relay (1.0-beta) Calculated Property
Inp	[3090.00; 3090.00]
Inp	3090.00		NIST
Inp	3090.00		NIST
Inp	3090.00		NIST
Tboil	724.43	K	Relay (1.0) Calculated Property
Tc	1087.41	K	Relay (1.0) Calculated Property
Tfus	501.96	K	Relay (1.0) Calculated Property
Vc	0.960	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Californine-M (nor-) AC.

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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