InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

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Inherent Properties, Identifiers and References

ChemSpider ID:	235
Empirical Formula:	C₇H₆O
Molecular Weight:	106.1219
Nominal Mass:	106 Da
Average Mass:	106.1219 Da
Monoisotopic Mass:	106.041865 Da

Systematic Name:

benzaldehyde

SMILES:

O=Cc1ccccc1 Copy

InChI:

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H Copy

InChIKey:

HUMNYLRZRPPJDN-UHFFFAOYAE

Std. InChI:

InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H Copy

Std. InChIKey:

HUMNYLRZRPPJDN-UHFFFAOYSA-N

LicenseWikipedia Article(s)

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	1.64	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.64	ACD/LogD (pH 7.4):	1.64
ACD/BCF (pH 5.5):	10.38	ACD/BCF (pH 7.4):	10.38
ACD/KOC (pH 5.5):	185.84	ACD/KOC (pH 7.4):	185.84
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.566	Molar Refractivity:	33 cm³
Molar Volume:	101 cm³	Polarizability:	13.08 10^-24cm³
Surface Tension:	38.8 dyne/cm	Density:	1.049 g/cm³
Flash Point:	62.8 °C	Enthalpy of Vaporization:	41.5 kJ/mol
Boiling Point:	178.7 °C at 760 mmHg	Vapour Pressure:	0.974 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71
    Log Kow (Exper. database match) =  1.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  179 deg C
    VP  (exp database):  1.27E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6100
       log Kow used: 1.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6570 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5128.6 mg/L
    Wat Sol (Exper. database match) =  6570.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
   Exper Database: 2.67E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (exp database)
  Log Kaw used:  -2.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1097
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8489
   Biowin6 (MITI Non-Linear Model):   0.9430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6997
 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):  169 Pa (1.27 mm Hg)
  Log Koa (Koawin est  ): 4.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-008 
       Octanol/air (Koa) model:  6.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-007 
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  5.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8670 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      23.64  hours
    Half-Life from Model Lake :      344.3  hours   (14.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.67            19.9         1000       
   Water     38.5            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 346 hr

User Data

experimental physchem properties

Melting Point: -26

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -26

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -56 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 178-179

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 178-179

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 178

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 179 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 62(143F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 62(143F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 63 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.045

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.045

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.040-1.047

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5450

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.545

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.544 - 1.547

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

logP: 1.48

No description available

Solubility: -1.19

No description available

miscellaneous

Appearance: colourless to yellow liquid with a sweet, strong almond odour

Visual appearance of the given substance.

Appearance: colourless to yellow liquid with an almond-like odour

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents,strong acids, reducing agents, steam. Air, light and moisture-sensitive.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 1300 mg kg-1, SCU-RBT LD50 5000 mg kg-1, ORL-GPG LD50 1000 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Medical Subject Headings Classification

Spectra

RSC Databases