Chemical Properties of Phthalazine (CAS 253-52-1)

InChI

InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H

InChI Key

LFSXCDWNBUNEEM-UHFFFAOYSA-N

Formula

C8H6N2

SMILES

c1ccc2cnncc2c1

Molecular Weight¹

130.15

CAS

253-52-1

Other Names

• .beta.-phenodiazine
• 2,3-benzodiazine
• 2,3-diazanaphthalene
• benzo[d]pyridazine
• «beta»-Phenodiazine

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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_boilr : Boiling point at reduced pressure (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	0.3870		Relay (1.0) Calculated Property
ΔcH°solid	[-4267.00; -4253.20]	kJ/mol
ΔcH°solid	-4253.20 ± 2.10	kJ/mol	NIST
ΔcH°solid	-4267.00 ± 17.00	kJ/mol	NIST
ΔfG°	319.90	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	[329.90; 345.00]	kJ/mol
ΔfH°gas	329.90 ± 3.30	kJ/mol	NIST
ΔfH°gas	345.00 ± 18.00	kJ/mol	NIST
ΔfH°solid	[247.60; 261.00]	kJ/mol
ΔfH°solid	247.60 ± 2.30	kJ/mol	NIST
ΔfH°solid	261.00 ± 17.00	kJ/mol	NIST
ΔsubH°	[81.10; 84.00]	kJ/mol
ΔsubH°	81.10 ± 0.40	kJ/mol	NIST
ΔsubH°	82.30 ± 2.30	kJ/mol	NIST
ΔsubH°	82.30	kJ/mol	NIST
ΔsubH°	82.30 ± 2.30	kJ/mol	NIST
ΔsubH°	83.92 ± 0.68	kJ/mol	NIST
ΔsubH°	84.00	kJ/mol	NIST
ΔvapH°	67.96	kJ/mol	Relay (1.0) Calculated Property
IE	[8.40; 9.22]	eV
IE	8.40	eV	NIST
IE	8.68	eV	NIST
IE	9.22 ± 0.01	eV	NIST
IE	8.70	eV	NIST
log10WS	-1.61		Relay (1.0) Calculated Property
logPoct/wat	1.630		Crippen Calculated Property
McVol	100.320	ml/mol	McGowan Calculated Property
Pc	5551.43	kPa	Relay (1.0-beta) Calculated Property
Inp	1437.00		NIST
Tboil	544.80	K	Relay (1.0) Calculated Property
Tc	797.87	K	Relay (1.0) Calculated Property
Tfus	364.00 ± 0.10	K	NIST
Vc	0.372	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[13.32; 13.32]	kJ/mol	[364.50; 364.50]
ΔfusH	13.32	kJ/mol	364.50	NIST
ΔfusH	13.32	kJ/mol	364.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[448.20; 462.20]	K	[2.30; 3.90]
Tboilr	448.20	K	2.30	NIST
Tboilr	462.20	K	3.90	NIST

Similar Compounds

Find more compounds similar to Phthalazine.

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
• Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
• McGowan Method
• NIST Webbook

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