ChemSpider 2D Image | 1,7-bis(4-benzoic acid)-PTCDI | C38H18N2O8

1,7-bis(4-benzoic acid)-PTCDI

  • Molecular FormulaC38H18N2O8
  • Average mass630.558 Da
  • Monoisotopic mass630.106323 Da
  • ChemSpider ID23558980

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,7-bis(4-benzoic acid)-PTCDI
4,4'-(1,3,8,10-Tetraoxo-1,2,3,8,9,10-hexahydroisochinolino[4',5',6':6,5,10]anthra[2,1,9-def]isochinolin-5,12-diyl)dibenzoesäure [German] [ACD/IUPAC Name]
4,4'-(1,3,8,10-Tetraoxo-1,2,3,8,9,10-hexahydroisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-5,12-diyl)dibenzoic acid [ACD/IUPAC Name]
Acide 4,4'-(1,3,8,10-tétraoxo-1,2,3,8,9,10-hexahydroisoquinoléino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoléine-5,12-diyl)dibenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-(1,2,3,8,9,10-hexahydro-1,3,8,10-tetraoxoisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-5,12-diyl)bis- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.854
Molar Refractivity: 167.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.43
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 78.6±7.0 dyne/cm
Molar Volume: 373.9±7.0 cm3

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