Chemical Properties of 1,3-Diazine (CAS 289-95-2)

InChI

InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

InChI Key

CZPWVGJYEJSRLH-UHFFFAOYSA-N

Formula

C4H4N2

SMILES

c1cncnc1

Molecular Weight¹

80.09

CAS

289-95-2

Other Names

• 1,3-Diazabenzene
• Metadiazine
• Miazine
• Py
• Pyr
• Pyrimidine
• m-Diazine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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.
• I : 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	0.2665		Relay (1.0) Calculated Property
PAff	885.80	kJ/mol	NIST
BasG	855.70	kJ/mol	NIST
ΔcH°liquid	[-2292.30; -2288.90]	kJ/mol
ΔcH°liquid	-2288.90 ± 1.80	kJ/mol	NIST
ΔcH°liquid	-2292.30 ± 0.84	kJ/mol	NIST
EA	-0.25	eV	NIST
ΔfG°	233.22	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	[195.80; 195.90]	kJ/mol
ΔfH°gas	195.80 ± 1.50	kJ/mol	NIST
ΔfH°gas	195.90 ± 1.40	kJ/mol	NIST
ΔfH°liquid	[143.20; 146.60]	kJ/mol
ΔfH°liquid	143.20 ± 1.80	kJ/mol	NIST
ΔfH°liquid	146.60 ± 0.84	kJ/mol	NIST
ΔvapH°	[41.00; 52.60]	kJ/mol
ΔvapH°	Outlier 41.00 ± 1.90	kJ/mol	NIST
ΔvapH°	49.90 ± 0.60	kJ/mol	NIST
ΔvapH°	49.89 ± 0.64	kJ/mol	NIST
ΔvapH°	52.60	kJ/mol	NIST
ΔvapH°	49.80 ± 0.30	kJ/mol	NIST
ΔvapH°	50.00 ± 0.30	kJ/mol	NIST
ΔvapH°	49.30	kJ/mol	NIST
IE	[9.10; 9.73]	eV
IE	9.33 ± 0.07	eV	NIST
IE	9.10	eV	NIST
IE	9.23	eV	NIST
IE	9.32 ± 0.01	eV	NIST
IE	9.42	eV	NIST
IE	9.35 ± 0.01	eV	NIST
IE	9.73 ± 0.03	eV	NIST
IE	9.73	eV	NIST
IE	9.73	eV	NIST
log10WS	[1.10; 1.10]
log10WS	1.10		Aq. Solubility Prediction
log10WS	1.10		Estimated Solubility
logPoct/wat	0.477		Crippen Calculated Property
McVol	63.420	ml/mol	McGowan Calculated Property
Pc	6359.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[702.00; 744.00]
Inp	744.00		NIST
Inp	744.00		NIST
Inp	744.00		NIST
Inp	702.00		NIST
Inp	718.40		NIST
Inp	728.00		NIST
Inp	718.40		NIST
I	[1257.00; 1318.00]
I	1303.00		NIST
I	1308.00		NIST
I	1318.00		NIST
I	1257.00		NIST
I	1276.00		NIST
I	1257.00		NIST
I	1303.00		NIST
Tboil	396.70	K	NIST
Tc	640.86	K	Relay (1.0) Calculated Property
Tfus	294.48	K	Aq. Solubility Prediction
Vc	0.222	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Diazine.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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