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1,2,3-Propanetriyl trinitrate

ChemSpider ID: 13883541
Molecular Formula: C₃H₅N₃O₉
Monoisotopic mass: 227.002579 Da
Systematic name

1,2,3-Propanetriyl trinitrate
SMILES and InChIs

SMILES:

O=[N+]([O-])OC(CO[N+]([O-])=O)CO[N+](=O)[O-] Copied

Std. InChI:

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

Std. InChIKey:

SNIOPGDIGTZGOP-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.322	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	2.32	ACD/LogD (pH 7.4):	2.32
ACD/BCF (pH 5.5):	34.26	ACD/BCF (pH 7.4):	34.26
ACD/KOC (pH 5.5):	436.70	ACD/KOC (pH 7.4):	436.70
#H bond acceptors:	12	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	165.15 Å²
Index of Refraction:	1.488	Molar Refractivity:	39.21 cm³
Molar Volume:	135.856 cm³	Polarizability:	15.544 10^-24cm³
Surface Tension:	63.515998840332 dyne/cm	Density:	1.672 g/cm³
Flash Point:	145.658 °C	Enthalpy of Vaporization:	51.408 kJ/mol
Boiling Point:	295.782 °C at 760 mmHg	Vapour Pressure:	0.00300000002607703 mmHg at 25°C

Click to predict properties on the Chemicalize site

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