Chemical Properties of o-Phenanthroline (CAS 66-71-7)

InChI

InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

InChI Key

DGEZNRSVGBDHLK-UHFFFAOYSA-N

Formula

C12H8N2

SMILES

c1cnc2c(c1)ccc1cccnc12

Molecular Weight¹

180.21

CAS

66-71-7

Other Names

• 1,10-Fenanthrolin
• 1,10-Phenanthroline
• 1,10-o-Phenanthroline
• 4,5-Diazaphenanthrene
• Activ-8 in hexylene glycol
• Orthophenanthroline
• Phenanthroline
• Solution forms containing 1,10-phenanthroline
• «beta»-Phenanthroline
• «beta»-Phenanthroline

• ω : Acentric Factor.
• BasG : Gas basicity (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4678		Relay (1.0) Calculated Property
BasG	908.00	kJ/mol	NIST
ΔfG°	342.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	310.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[11.80; 15.50]	kJ/mol
ΔfusH°	15.50	kJ/mol	Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
ΔfusH°	11.80	kJ/mol	Heat capacities and molar enthalpies and entropies of fusion for anhydrous 1,10-phenanthroline and 2,9-dimethyl-1,10-phenanthroline
ΔvapH°	80.61	kJ/mol	Relay (1.0) Calculated Property
IE	[8.30; 8.51]	eV
IE	8.30	eV	NIST
IE	8.51 ± 0.02	eV	NIST
log10WS	-1.53		Aq. Solubility Prediction
logPoct/wat	2.783		Crippen Calculated Property
McVol	137.220	ml/mol	McGowan Calculated Property
Pc	4664.76	kPa	Relay (1.0-beta) Calculated Property
Tboil	621.13	K	Relay (1.0) Calculated Property
Tc	919.25	K	Relay (1.0) Calculated Property
Tfus	390.48	K	Aq. Solubility Prediction
Ttriple	390.90	K	Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
Vc	0.525	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[11.80; 15.50]	kJ/mol	[391.10; 391.70]
ΔfusH	11.80	kJ/mol	391.10	NIST
ΔfusH	15.50	kJ/mol	391.70	NIST
ΔvapH	[72.10; 86.10]	kJ/mol	[298.00; 600.00]
ΔvapH	86.10	kJ/mol	298.00	Study of the Anomalous Thermochemical Behavior of 1,2-Diazines by Correlation-Gas Chromatography
ΔvapH	77.70 ± 0.10	kJ/mol	520.00	NIST
ΔvapH	74.90 ± 0.20	kJ/mol	560.00	NIST
ΔvapH	72.10 ± 0.20	kJ/mol	600.00	NIST

Similar Compounds

Find more compounds similar to o-Phenanthroline.

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
• Thermodynamic properties of three-ring aza-aromatics. 2. Experimental results for 1,10-phenanthroline, phenanthridine, and 7,8-benzoquinoline, and mutual validation of experiments and computational methods
• Heat capacities and molar enthalpies and entropies of fusion for anhydrous 1,10-phenanthroline and 2,9-dimethyl-1,10-phenanthroline
• Thermodynamic study on six tricyclic nitrogen heterocyclic compounds by thermal analysis and effusion techniques
• Study of the Anomalous Thermochemical Behavior of 1,2-Diazines by Correlation-Gas Chromatography
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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