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	6376.31	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	644.65	K	Relay (1.0) Calculated Property
Tfus	294.48	K	Aq. Solubility Prediction
Vc	0.225	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.