Chemical Properties of o-Cresol, 6-nitro-

InChI

InChI=1S/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3

InChI Key

AQDKZPFDOWHRDZ-UHFFFAOYSA-N

Formula

C7H7NO3

SMILES

Cc1cccc([N+](=O)[O-])c1O

Molecular Weight¹

153.14

Other Names

• o-Cresol, 6-nitro-,
• Phenol, 2-methyl-6-nitro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-142.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.68	kJ/mol	Joback Calculated Property
ΔvapH°	68.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
log10WS	-2.03		Relay (1.0) Calculated Property
logPoct/wat	1.609		Crippen Calculated Property
McVol	109.020	ml/mol	McGowan Calculated Property
Inp	[1270.00; 1318.00]
Inp	1270.00		NIST
Inp	1318.00		NIST
Inp	1305.00		NIST
Tboil	519.05	K	Relay (1.0) Calculated Property
Tc	793.01	K	Relay (1.0) Calculated Property
Tfus	343.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.33; 327.55]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.65100e+01
Coefficient B			7.84380e-01
Coefficient C			-6.55920e-04
Coefficient D			2.25600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.33	J/mol×K	273.00	Calculated Property
Cp,gas	178.88	J/mol×K	353.78	Calculated Property
Cp,gas	209.00	J/mol×K	434.56	Calculated Property
Cp,gas	234.39	J/mol×K	515.33	Calculated Property
Cp,gas	255.78	J/mol×K	596.11	Calculated Property
Cp,gas	273.87	J/mol×K	676.89	Calculated Property
Cp,gas	289.38	J/mol×K	757.67	Calculated Property
Cp,gas	303.02	J/mol×K	838.44	Calculated Property
Cp,gas	315.50	J/mol×K	919.22	Calculated Property
Cp,gas	327.55	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to o-Cresol, 6-nitro-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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