InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	13839082
Empirical Formula:	C₇H₈O
Molecular Weight:	108.1378
Nominal Mass:	108 Da
Average Mass:	108.1378 Da
Monoisotopic Mass:	108.057515 Da

Systematic Name:

p-cresol

SMILES:

Cc1ccc(O)cc1 Copy

InChI:

InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 Copy

InChIKey:

IWDCLRJOBJJRNH-UHFFFAOYAN

Std. InChI:

InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 Copy

Std. InChIKey:

IWDCLRJOBJJRNH-UHFFFAOYSA-N

Wikipedia Article(s)License

Patents

Articles

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions , J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

Roman Kaiser. Meaningful Scents Around the World: Olfactory, Chemical, Biological, and Cultural Considerations

This book takes the reader on a fascinating fragrant journey around the world to some of the exciting places the author has visited during his 30 years of olfactory research. Following an introductory section to the world of natural scents, including their biological meaning and history, the fragrance and flavor chemist, Roman Kaiser, who is renowned for his 'headspace' analytical technique, revisits some memorable scents.

Supplemental InformationDisclaimer

User Data

experimental physchem properties

Melting Point: 32-34

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: 34 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: 201-202

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: 396F

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: 201-202

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: 202 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: 89(192F)

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: 187F

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: 86 (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: 1.034

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: 1.04

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

Solubility: 2%

No description available

Ionization Potential: 8.97 eV

No description available

miscellaneous

Appearance: Crystalline solid with a sweet, tarry odor. [Note: A liquid above 95F.]

Visual appearance of the given substance.

Appearance: crystals

Visual appearance of the given substance.

Appearance: Colourless to pink crystals, tarry-smoky medicinal odour

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents. Air and light-sensitive. Hygroscopic.

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

Toxicity: SCU-RAT LD50 500 mg kg-1, ORL-MUS LD50 344 mg kg-1, ORL-RAT LD50 207 mg kg-1, SKN-RAT LD50 750 mg kg-1, IPR-MUS LD50 25 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: DANGER: Causes GI injury; skin, eye & respiratory irritation

See Chemical Safety

Safety: Safety glasses, gloves, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, mucous membrane; central nervous system effects: confusion, depression, respiratory failure; dyspnea (breathing difficulty), irregular rapid respiration, weak pulse; eye, skin b urns; dermatitis; lung, liver, kidney, pancreas damage

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system, liver, kidneys, pancreas, cardiovascular system

No description available

Incompatibilities and Reactivities: Strong oxidizers, acids

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench

No description available

Exposure Limits: NIOSH REL : TWA 2.3 ppm (10 mg/m 3 ) OSHA PEL : TWA 5 ppm (22 mg/m 3 ) [skin]

No description available

Drug Status: USAN, NF, JAN

No description available

Drug Status: NF, JAN

No description available

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	1.94	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.94	ACD/LogD (pH 7.4):	1.94
ACD/BCF (pH 5.5):	17.62	ACD/BCF (pH 7.4):	17.59
ACD/KOC (pH 5.5):	271.31	ACD/KOC (pH 7.4):	270.9
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.545	Molar Refractivity:	32.95 cm³
Molar Volume:	104.1 cm³	Polarizability:	13.06 10^-24cm³
Surface Tension:	38.8 dyne/cm	Density:	1.038 g/cm³
Flash Point:	81 °C	Enthalpy of Vaporization:	45.61 kJ/mol
Boiling Point:	202 °C at 760 mmHg	Vapour Pressure:	0.211 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.06
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.124  (Modified Grain method)
    MP  (exp database):  35.5 deg C
    BP  (exp database):  201.9 deg C
    VP  (exp database):  1.10E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.14 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9246
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.15e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15717 mg/L
    Wat Sol (Exper. database match) =  21500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-007  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
   Exper Database: 1.00E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -4.388  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8665
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5290
   Biowin6 (MITI Non-Linear Model):   0.6637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  18.7 Pa (0.14 mm Hg)
  Log Koa (Koawin est  ): 6.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  5.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  4.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1305 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      609.9  hours   (25.41 days)
    Half-Life from Model Lake :       6741  hours   (280.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           5.41         1000       
   Water     32.4            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 415 hr

MeSH

Spectra