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

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
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°	105.77	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
Inp	[1785.00; 1813.94]
Inp	1785.00		NIST
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
Tboil	538.02	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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[538.52; 546.27]	J/mol×K	[1007.81; 1272.84]
Cp,gas	538.52	J/mol×K	1007.81	Joback Calculated Property
Cp,gas	542.48	J/mol×K	1051.98	Joback Calculated Property
Cp,gas	545.07	J/mol×K	1096.15	Joback Calculated Property
Cp,gas	546.27	J/mol×K	1140.33	Joback Calculated Property
Cp,gas	546.08	J/mol×K	1184.50	Joback Calculated Property
Cp,gas	544.49	J/mol×K	1228.67	Joback Calculated Property
Cp,gas	541.48	J/mol×K	1272.84	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
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)
• 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
• 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

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.
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