Chemical Properties of Pyrazine (CAS 290-37-9)

InChI

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

InChI Key

KYQCOXFCLRTKLS-UHFFFAOYSA-N

Formula

C4H4N2

SMILES

c1cnccn1

Molecular Weight¹

80.09

CAS

290-37-9

Other Names

• 1,4-diazabenzene
• 1,4-diazine
• Paradiazine
• Piazine
• p-diazine
• para-diazine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• I_np : Non-polar retention indices.
• I_p : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.2392; 0.2400]
ω	0.2392		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.2400		KDB
PAff	877.10	kJ/mol	NIST
BasG	847.00	kJ/mol	NIST
ΔcH°liquid	-2285.50 ± 1.20	kJ/mol	NIST
EA	-0.07	eV	NIST
ΔfG°	212.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	196.10 ± 1.50	kJ/mol	NIST
ΔfH°liquid	139.80 ± 1.20	kJ/mol	NIST
ΔvapH°	[40.50; 56.30]	kJ/mol
ΔvapH°	40.50 ± 1.70	kJ/mol	NIST
ΔvapH°	56.27 ± 0.46	kJ/mol	NIST
ΔvapH°	56.30	kJ/mol	NIST
IE	[9.00; 9.63]	eV
IE	9.00	eV	NIST
IE	9.28 ± 0.01	eV	NIST
IE	9.29	eV	NIST
IE	9.22	eV	NIST
IE	9.28 ± 0.05	eV	NIST
IE	9.36	eV	NIST
IE	9.29 ± 0.01	eV	NIST
IE	9.29 ± 0.03	eV	NIST
IE	9.63	eV	NIST
IE	9.63	eV	NIST
log10WS	1.01		Relay (1.0) Calculated Property
logPoct/wat	0.477		Crippen Calculated Property
McVol	63.420	ml/mol	McGowan Calculated Property
Pc	[5799.84; 6700.00]	kPa
Pc	6700.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Pc	5799.84	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	5800.00	kPa	KDB
Inp	[672.00; 760.00]
Inp	722.00		NIST
Inp	722.00		NIST
Inp	722.00		NIST
Inp	696.00		NIST
Inp	712.00		NIST
Inp	718.00		NIST
Inp	721.00		NIST
Inp	715.00		NIST
Inp	740.00		NIST
Inp	704.00		NIST
Inp	706.00		NIST
Inp	718.00		NIST
Inp	718.00		NIST
Inp	734.00		NIST
Inp	740.00		NIST
Inp	736.00		NIST
Inp	736.00		NIST
Inp	750.00		NIST
Inp	739.00		NIST
Inp	711.00		NIST
Inp	707.00		NIST
Inp	707.00		NIST
Inp	707.00		NIST
Inp	710.00		NIST
Inp	702.00		NIST
Inp	734.00		NIST
Inp	706.00		NIST
Inp	713.10		NIST
Inp	710.30		NIST
Inp	710.60		NIST
Inp	710.00		NIST
Inp	703.00		NIST
Inp	738.00		NIST
Inp	713.00		NIST
Inp	Outlier 757.00		NIST
Inp	739.00		NIST
Inp	745.00		NIST
Inp	Outlier 760.00		NIST
Inp	739.00		NIST
Inp	696.00		NIST
Inp	737.00		NIST
Inp	747.00		NIST
Inp	734.00		NIST
Inp	744.00		NIST
Inp	740.00		NIST
Inp	738.00		NIST
Inp	731.60		NIST
Inp	732.00		NIST
Inp	712.00		NIST
Inp	730.00		NIST
Inp	701.00		NIST
Inp	709.00		NIST
Inp	714.00		NIST
Inp	711.00		NIST
Inp	722.00		NIST
Inp	710.00		NIST
Inp	723.00		NIST
Inp	711.00		NIST
Inp	706.00		NIST
Inp	716.00		NIST
Inp	706.00		NIST
Inp	712.00		NIST
Inp	710.00		NIST
Inp	714.00		NIST
Inp	718.00		NIST
Inp	710.00		NIST
Inp	710.00		NIST
Inp	710.00		NIST
Inp	708.00		NIST
Inp	710.00		NIST
Inp	729.00		NIST
Inp	Outlier 672.00		NIST
Inp	730.00		NIST
Inp	Outlier 672.00		NIST
Inp	739.00		NIST
Inp	741.00		NIST
Inp	734.00		NIST
Inp	731.00		NIST
Inp	731.00		NIST
Inp	733.00		NIST
Inp	731.00		NIST
Inp	739.00		NIST
Inp	710.00		NIST
Inp	718.00		NIST
Inp	737.00		NIST
Inp	738.00		NIST
Inp	701.00		NIST
Inp	710.00		NIST
Inp	706.00		NIST
Ip	[1179.00; 1257.00]
Ip	1216.00		NIST
Ip	1206.00		NIST
Ip	1219.00		NIST
Ip	1196.00		NIST
Ip	1200.00		NIST
Ip	1209.00		NIST
Ip	1223.00		NIST
Ip	1228.00		NIST
Ip	1213.00		NIST
Ip	Outlier 1253.00		NIST
Ip	Outlier 1257.00		NIST
Ip	1210.00		NIST
Ip	1196.00		NIST
Ip	1209.00		NIST
Ip	1207.00		NIST
Ip	1243.00		NIST
Ip	1243.00		NIST
Ip	1204.00		NIST
Ip	1204.00		NIST
Ip	1201.00		NIST
Ip	1232.00		NIST
Ip	1232.00		NIST
Ip	1231.00		NIST
Ip	1243.00		NIST
Ip	1201.00		NIST
Ip	1232.00		NIST
Ip	1197.00		NIST
Ip	1217.00		NIST
Ip	1208.00		NIST
Ip	1210.00		NIST
Ip	1214.00		NIST
Ip	1231.00		NIST
Ip	1231.00		NIST
Ip	1231.00		NIST
Ip	1207.00		NIST
Ip	1241.00		NIST
Ip	1207.00		NIST
Ip	1180.00		NIST
Ip	1215.00		NIST
Ip	1179.00		NIST
Ip	1206.00		NIST
Ip	1212.00		NIST
Ip	1214.00		NIST
Ip	1212.00		NIST
Ip	1194.00		NIST
Ip	1214.00		NIST
Ip	1196.00		NIST
Ip	1222.00		NIST
Ip	1194.00		NIST
Ip	1218.00		NIST
Ip	1224.00		NIST
Ip	1179.00		NIST
Ip	1194.00		NIST
Ip	1196.00		NIST
Ip	1209.00		NIST
Ip	1204.00		NIST
Ip	1216.00		NIST
Ip	1201.00		NIST
Ip	1210.00		NIST
Ip	1207.00		NIST
Ip	1179.00		NIST
Tboil	[388.60; 390.35]	K
Tboil	388.60	K	KDB
Tboil	388.70	K	NIST
Tboil	388.65 ± 1.00	K	NIST
Tboil	390.35 ± 0.50	K	NIST
Tc	[622.00; 627.00]	K
Tc	627.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Tc	622.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	622.00	K	KDB
Tfus	[320.15; 334.05]	K
Tfus	328.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	326.00	K	KDB
Tfus	324.00 ± 0.10	K	NIST
Tfus	320.15 ± 1.00	K	NIST
Tfus	334.05 ± 6.00	K	NIST
Vc	[0.229; 0.250]	m3/kmol
Vc	0.229	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value
Vc	0.250	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Zc	0.2940000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	180.00	J/mol×K	298.00	NIST
ΔfusH	[12.95; 14.78]	kJ/mol	[192.50; 328.20]
ΔfusH	14.78	kJ/mol	192.50	NIST
ΔfusH	12.95	kJ/mol	328.20	NIST
ΔsubH	56.20	kJ/mol	302.50	NIST
ΔvapH	[34.10; 38.80]	kJ/mol	[352.50; 390.00]
ΔvapH	37.90	kJ/mol	352.50	NIST
ΔvapH	38.80 ± 0.10	kJ/mol	390.00	NIST
ΔvapH	36.50 ± 0.20	kJ/mol	390.00	NIST
ΔvapH	34.10 ± 0.40	kJ/mol	390.00	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Pyrazine.

Mixtures

• Carbon dioxide + Pyrazine

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 9 ChEDL chemicals 1.5.2, from Marsh, K. N.; Young, C. L.; Morton, D. W.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen. J. Chem. Eng. Data 2006, 51, 305-314.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• 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
• Solubility of Pyrazine and Its Derivatives in Supercritical Carbon Dioxide
• KDB
• McGowan Method
• NIST Webbook

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