Chemical Properties of Pentaerythritol Tetranitrate (CAS 78-11-5)

InChI

InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

InChI Key

TZRXHJWUDPFEEY-UHFFFAOYSA-N

Formula

C5H8N4O12

SMILES

O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

Molecular Weight¹

316.14

CAS

78-11-5

Other Names

• 1,3-Propanediol, 2,2-bis((nitrooxy)methyl)-, 1,3-dinitrate
• 1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate
• 1,3-Propanediol, 2,2-bis[(nitrooxy)methyl]-, dinitrate (ester)
• 2,2-Bis[(nitrooxy)methyl]-1,3-propanediol dinitrate (ester)
• 2,2-bis(hydroxymethyl)-1,3-propanediol tetranitrate
• Angicap
• Angitet
• Antora
• Arcotrate
• Baritrate
• C 2
• C 2 (explosive)
• CHOT
• Cardiacap
• Deltrate-20
• Dilcoran-80
• Dipentrate
• Duotrate
• Erinit
• Extex
• Hasethrol
• Kaytrate
• Lentrat
• Lowetrate
• Martrate-45
• Metranil
• Mycardol
• Myotrate 10
• Neo-Corovas
• Neopentanetetrayl nitrate
• Niperyt
• Niperyth
• Nitrinal
• Nitrine
• Nitro-Riletten
• Nitrolong
• Nitropent
• Nitropenta
• Nitropenta 7W
• Nitropentaerythrite
• Nitropentaerythritol
• Nitropenton
• Nitrotalans
• P.E.T.N.
• PETN
• PETN (pentaerythritol tetranitrate)
• Pen-Tetra
• Pencard
• Pentaerithrityl Tetranitrate
• Pentaerythrityl tetranitrate
• Pentafilin
• Pentafin
• Pentanitrine
• Pentanitrol
• Pentestan-80
• Pentetrate Unicelles
• Penthrit
• Penthrite
• Pentitrate
• Pentral 80
• Pentrate
• Pentrinat
• Pentrite
• Pentritol
• Pentritol tempules
• Pentryate
• Pergitral
• Peridex
• Peridex-LA
• Peritrate
• Perityl
• Prevangor
• Quintrate
• Rythritol
• Subicard
• TEN
• Tanipent
• Tena
• Tentrate-20
• Terpate
• Tetranitropentaerythrite
• Tetranitropentaerythritol
• Tetrasule
• Tranite D-Lay
• Vaso-80 Unicelles
• Vasodiatol
• Vasolat
• XTX 8003

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-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	0.9874		Relay (1.0) Calculated Property
ΔcH°solid	[-2572.40; -2569.80]	kJ/mol
ΔcH°solid	-2572.40 ± 0.80	kJ/mol	NIST
ΔcH°solid	-2569.80 ± 2.50	kJ/mol	NIST
ΔfG°	-283.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-364.69	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-538.50 ± 0.80	kJ/mol	NIST
ΔfusH°	51.49	kJ/mol	Joback Calculated Property
ΔsubH°	[150.40; 152.00]	kJ/mol
ΔsubH°	150.40 ± 1.30	kJ/mol	NIST
ΔsubH°	152.00 ± 2.00	kJ/mol	NIST
ΔvapH°	105.55	kJ/mol	Relay (1.0) Calculated Property
IE	11.66	eV	Relay (1.0) Calculated Property
log10WS	-3.24		Relay (1.0) Calculated Property
logPoct/wat	-1.194		Crippen Calculated Property
McVol	174.470	ml/mol	McGowan Calculated Property
Pc	3464.28	kPa	Joback Calculated Property
Inp	[1785.00; 1813.94]
Inp	1805.54		NIST
Inp	1813.94		NIST
Inp	1791.00		NIST
Inp	1785.00		NIST
Inp	1791.00		NIST
Inp	1791.00		NIST
Inp	1805.54		NIST
Inp	1785.00		NIST
Tboil	538.02	K	Relay (1.0) Calculated Property
Tc	763.10	K	Relay (1.0) Calculated Property
Tfus	414.10	K	Melting Behavior and Heat of Fusion of Compounds that Undergo Simultaneous Melting and Decomposition: An investigation with HMX
Vc	0.607	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[538.50; 546.27]	J/mol×K	[1007.61; 1272.59]
Cp,gas	538.50	J/mol×K	1007.61	Joback Calculated Property
Cp,gas	542.46	J/mol×K	1051.77	Joback Calculated Property
Cp,gas	545.06	J/mol×K	1095.94	Joback Calculated Property
Cp,gas	546.27	J/mol×K	1140.10	Joback Calculated Property
Cp,gas	546.09	J/mol×K	1184.26	Joback Calculated Property
Cp,gas	544.50	J/mol×K	1228.43	Joback Calculated Property
Cp,gas	541.50	J/mol×K	1272.59	Joback Calculated Property
ΔsubH	[151.90; 156.90]	kJ/mol	[369.00; 390.50]
ΔsubH	156.90 ± 0.80	kJ/mol	369.00	NIST
ΔsubH	151.90 ± 2.10	kJ/mol	390.50	NIST
Psub	[2.31e-09; 1.15e-03]	kPa	[302.20; 382.00]
Psub	2.31e-09	kPa	302.20	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	9.50e-09	kPa	310.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	3.02e-08	kPa	315.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	1.64e-07	kPa	325.40	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	3.59e-07	kPa	329.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	7.31e-07	kPa	333.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	4.08e-06	kPa	343.30	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	5.41e-06	kPa	344.80	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	1.28e-05	kPa	350.10	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	2.17e-05	kPa	353.30	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	3.01e-05	kPa	356.10	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	3.53e-05	kPa	356.90	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	6.42e-05	kPa	361.10	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	7.50e-05	kPa	361.90	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	8.52e-05	kPa	363.20	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	1.77e-04	kPa	368.10	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	2.04e-04	kPa	368.90	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	2.08e-04	kPa	369.20	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	2.30e-04	kPa	370.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	3.42e-04	kPa	373.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	4.46e-04	kPa	374.90	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	4.86e-04	kPa	376.20	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	5.76e-04	kPa	376.60	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	7.62e-04	kPa	379.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	9.44e-04	kPa	380.50	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	9.58e-04	kPa	380.80	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
Psub	1.15e-03	kPa	382.00	Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate

Similar Compounds

Find more compounds similar to Pentaerythritol Tetranitrate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Melting Behavior and Heat of Fusion of Compounds that Undergo Simultaneous Melting and Decomposition: An investigation with HMX
• Sublimation Pressure and Vapor Molecular Weight of Pentaerythritol Tetranitrate
• Joback Method
• McGowan Method
• NIST Webbook

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