Chemical Properties of californine

InChI

InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3

InChI Key

PGINMPJZCWDQNT-UHFFFAOYSA-N

Formula

C19H17NO4

SMILES

CN1C2Cc3cc4c(cc3C1Cc1cc3c(cc12)OCO3)OCO4

Molecular Weight¹

323.34

• 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	0.7375		Relay (1.0) Calculated Property
ΔfG°	1.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-287.65	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	119.66	kJ/mol	Relay (1.0) Calculated Property
IE	7.32	eV	Relay (1.0) Calculated Property
log10WS	-3.89		Relay (1.0) Calculated Property
logPoct/wat	2.970		Crippen Calculated Property
McVol	221.070	ml/mol	McGowan Calculated Property
Pc	1703.96	kPa	Relay (1.0-beta) Calculated Property
Inp	[2615.00; 2615.00]
Inp	2615.00		NIST
Inp	2615.00		NIST
Inp	2615.00		NIST
Tboil	705.42	K	Relay (1.0) Calculated Property
Tc	1037.90	K	Relay (1.0) Calculated Property
Tfus	492.88	K	Relay (1.0) Calculated Property
Vc	0.913	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to californine.

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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