C7H5NO4 structure
Molecular Formula C7H5NO4
Average mass 167.119 Da
Density 1.6±0.1 g/cm3
Boiling Point 463.7±30.0 °C at 760 mmHg
Flash Point 234.3±24.6 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 83.6±3.0 dyne/cm
Molar Volume 107.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar A11540
      36/37/38 Alfa Aesar A11540
      36/37/38 Novochemy
      GHS07 Biosynth W-105997
      GHS07; GHS09 Novochemy
      H315; H319; H335 Biosynth W-105997
      H315-H319-H335 Alfa Aesar A11540
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 012644
      Irritant/Store under Argon SynQuest 4H58-1-DA
      P261; P305+P351+P338 Biosynth W-105997
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11540
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      TBC SynQuest 4H58-1-DA
      Warning Alfa Aesar A11540
      Warning Biosynth W-105997
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11540
      Xi Abblis Chemicals AB1001518
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 463.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 234.3±24.6 °C
Index of Refraction: 1.628
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 107.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 356.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83E-008 (Modified Grain method)
MP (exp database): 324 deg C
Subcooled liquid VP: 9.1E-005 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.079e+004
log Kow used: 0.57 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (25 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 990.21 mg/L
Wat Sol (Exper. database match) = 1000.00
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.86E-015 atm-m3/mole
Group Method: 4.35E-016 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.051E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.57 (KowWin est)
Log Kaw used: -12.932 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8671
Biowin2 (Non-Linear Model) : 0.9790
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7914 (weeks )
Biowin4 (Primary Survey Model) : 3.6034 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9601
Biowin6 (MITI Non-Linear Model): 0.9235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7220
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0121 Pa (9.1E-005 mm Hg)
Log Koa (Koawin est ): 13.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000247 
Octanol/air (Koa) model: 7.8 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00885 
Mackay model : 0.0194 
Octanol/air (Koa) model: 0.998 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0675 E-12 cm3/molecule-sec
Half-Life = 10.019 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 71.57
Log Koc: 1.855 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.57 (estimated)
Volatilization from Water:
Henry LC: 4.35E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.74E+012 hours (7.25E+010 days)
Half-Life from Model Lake : 1.898E+013 hours (7.909E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.68e-008 240 1000 
Water 37.1 360 1000 
Soil 62.8 720 1000 
Sediment 0.0703 3.24e+003 0 
Persistence Time: 591 hr

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