Chemical Properties of 1,2,3-Propanetriol, trinitrate (CAS 55-63-0)

InChI

InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

InChI Key

SNIOPGDIGTZGOP-UHFFFAOYSA-N

Formula

C3H5N3O9

SMILES

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

Molecular Weight¹

227.09

CAS

55-63-0

Other Names

• 1,2,3-PROPANETRIOL TRINITRATE
• 1,2,3-Propanetriol, 1,2,3-trinitrate
• 1,2,3-Propanetriyl Nitrate
• Adesitrin
• Angibid
• Anginine
• Angiolingual
• Angorin
• Aquo-trinitrosan
• Blasting gelatin
• Blasting oil
• Cardamist
• Chitamite
• Corangil
• Cordipatch
• Corditrine
• Coro-nitro
• Deponit
• Epinitril
• GTN
• Gilucor nitro
• Glonoin
• Glonoine oil
• Glycerin trinitrate
• Glycerol(trinitrate de)
• Glycerol, nitric acid triester
• Glyceroltrinitraat
• Glyceryl nitrate
• Glyceryl trinitrate
• Klavikordal
• Lenitral
• Myocon
• Myoglycerin
• NG
• NK-843
• NTG
• Niglin
• Niglycon
• Niong
• Nitora
• Nitric acid triester of glycerol
• Nitrin
• Nitrine
• Nitrine-TDC
• Nitro Mack
• Nitro-Bid
• Nitro-Dur
• Nitro-PRN
• Nitro-Span
• Nitro-lent
• Nitrocine
• Nitroderm
• Nitrodisc
• Nitrofortin
• Nitrogard
• Nitroglicerina
• Nitrogliceryna
• Nitroglin
• Nitroglycerin, spirits of
• Nitroglycerine, spirit of
• Nitroglycerol
• Nitroglyn
• Nitrol
• Nitrolan
• Nitrolande
• Nitrolar
• Nitroletten
• Nitrolingual
• Nitrolingual Spray
• Nitrolowe
• Nitromel
• Nitromex
• Nitronal
• Nitronet
• Nitrong
• Nitrorectal
• Nitroretard
• Nitrosigma
• Nitrostabilin
• Nitrostat
• Nitrozell retard
• Nysconitrine
• Percutol
• Perglottal
• Perlinganit
• Propanetriol Trinitrate
• RCRA Waste number P081
• Reminitrol
• S.N.G.
• SK-106N
• SNG
• Solinitrina
• Solution glyceryl trinitrate
• Soup
• Spirit of glonoin
• Spirit of glyceryl trinitrate
• Spirit of trinitroglycerin
• Spirits of nitroglycerin
• Susadrin
• Suscard
• Sustac
• Sustonit
• Sutonit
• TNG
• Temponitrin
• Transderm-Nitro TTS
• Transderm-nitro
• Transiderm-nitro
• Tridil
• Trinalgon
• Triniplas
• Trinitrin
• Trinitroglycerin
• Trinitroglycerol
• Trinitrol
• Trinitrosan
• Vasoglyn
• glycerol trinitrate
• nitroglycerin
• nitroglycerine
• propane-1,2,3-triyl trinitrate

• Δ_cH°_liquid : Standard liquid 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°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion 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_vap : Vapor 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°liquid	[-1541.20; -1523.00]	kJ/mol
ΔcH°liquid	-1525.90 ± 0.80	kJ/mol	NIST
ΔcH°liquid	-1523.00	kJ/mol	NIST
ΔcH°liquid	-1536.00	kJ/mol	NIST
ΔcH°liquid	-1527.00	kJ/mol	NIST
ΔcH°liquid	-1523.00 ± 4.00	kJ/mol	NIST
ΔcH°liquid	-1525.50 ± 3.80	kJ/mol	NIST
ΔcH°liquid	-1541.20	kJ/mol	NIST
ΔfH°gas	-279.10 ± 2.70	kJ/mol	NIST
ΔfH°liquid	[-375.00; -353.90]	kJ/mol
ΔfH°liquid	-370.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-371.10 ± 1.70	kJ/mol	NIST
ΔfH°liquid	-375.00	kJ/mol	NIST
ΔfH°liquid	-372.00 ± 4.00	kJ/mol	NIST
ΔfH°liquid	-353.90	kJ/mol	NIST
ΔfusH°	37.65	kJ/mol	Joback Calculated Property
ΔvapH°	92.00 ± 2.10	kJ/mol	NIST
IE	11.42	eV	Relay (1.0) Calculated Property
log10WS	[-2.22; -2.22]
log10WS	-2.22		Aq. Solubility Prediction
log10WS	-2.22		Estimated Solubility
logPoct/wat	-1.020		Crippen Calculated Property
McVol	123.000	ml/mol	McGowan Calculated Property
Inp	[1356.00; 1387.00]
Inp	1364.54		NIST
Inp	1372.91		NIST
Inp	1387.00		NIST
Inp	1356.00		NIST
Inp	1356.07		NIST
Inp	1366.09		NIST
Inp	1356.00		NIST
Inp	1361.00		NIST
Inp	1387.00		NIST
Tboil	478.34	K	Relay (1.0) Calculated Property
Tfus	[286.15; 286.65]	K
Tfus	286.15	K	KDB
Tfus	286.65	K	Aq. Solubility Prediction

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	[342.14; 371.45]	J/mol×K	[790.38; 1045.62]
Cp,gas	342.14	J/mol×K	790.38	Joback Calculated Property
Cp,gas	349.38	J/mol×K	832.92	Joback Calculated Property
Cp,gas	355.73	J/mol×K	875.46	Joback Calculated Property
Cp,gas	361.15	J/mol×K	918.00	Joback Calculated Property
Cp,gas	365.60	J/mol×K	960.54	Joback Calculated Property
Cp,gas	369.05	J/mol×K	1003.08	Joback Calculated Property
Cp,gas	371.45	J/mol×K	1045.62	Joback Calculated Property
ΔfusH	21.87	kJ/mol	285.50	NIST
ΔvapH	[58.60; 104.50]	kJ/mol	[333.00; 462.00]
ΔvapH	104.50	kJ/mol	333.00	NIST
ΔvapH	58.60	kJ/mol	462.00	NIST
Pvap	[7.00e-05; 101.77]	kPa	[298.15; 523.15]
Pvap	7.00e-05	kPa	298.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	1.40e-04	kPa	303.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	4.60e-04	kPa	313.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	1.40e-03	kPa	323.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	3.87e-03	kPa	333.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	9.81e-03	kPa	343.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	0.02	kPa	353.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	0.05	kPa	363.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	0.11	kPa	373.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	0.21	kPa	383.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	0.40	kPa	393.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	0.72	kPa	403.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	1.26	kPa	413.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	2.13	kPa	423.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	3.48	kPa	433.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	5.52	kPa	443.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	8.54	kPa	453.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	12.90	kPa	463.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	19.06	kPa	473.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	27.59	kPa	483.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	39.20	kPa	493.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	54.73	kPa	503.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	75.19	kPa	513.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
Pvap	101.77	kPa	523.15	Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[414.18; 712.97]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.06057e+01
Coefficient B			-3.24887e+03
Coefficient C			-9.93120e+01
Temperature range, min.			414.18
Temperature range, max.			712.97
Pvap	1.33	kPa	414.18	Calculated Property
Pvap	3.57	kPa	447.38	Calculated Property
Pvap	8.04	kPa	480.58	Calculated Property
Pvap	15.91	kPa	513.78	Calculated Property
Pvap	28.46	kPa	546.98	Calculated Property
Pvap	46.96	kPa	580.17	Calculated Property
Pvap	72.66	kPa	613.37	Calculated Property
Pvap	106.60	kPa	646.57	Calculated Property
Pvap	149.71	kPa	679.77	Calculated Property
Pvap	202.65	kPa	712.97	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3-Propanetriol, trinitrate.

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
• Kinetics and enthalpy of nitroglycerin evaporation from double base propellants by isothermal thermogravimetry
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.