Chemical Properties of 1-tert-Butyl-3-nitrobenzene (CAS 23132-52-7)

InChI

InChI=1S/C10H13NO2/c1-10(2,3)8-5-4-6-9(7-8)11(12)13/h4-7H,1-3H3

InChI Key

ZKRDQLBHUZNPGZ-UHFFFAOYSA-N

Formula

C10H13NO2

SMILES

CC(C)(C)c1cccc([N+](=O)[O-])c1

Molecular Weight¹

179.22

CAS

23132-52-7

Other Names

• Benzene, 1-(1,1-dimethylethyl)-3-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).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[361.59; 433.81]	J/mol×K	[608.67; 858.54]
Cp,gas	361.59	J/mol×K	608.67	Joback Calculated Property
Cp,gas	376.32	J/mol×K	650.31	Joback Calculated Property
Cp,gas	389.86	J/mol×K	691.96	Joback Calculated Property
Cp,gas	402.29	J/mol×K	733.60	Joback Calculated Property
Cp,gas	413.70	J/mol×K	775.25	Joback Calculated Property
Cp,gas	424.18	J/mol×K	816.89	Joback Calculated Property
Cp,gas	433.81	J/mol×K	858.54	Joback Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[397.72; 558.62]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49917e+01
Coefficient B			-4.55860e+03
Coefficient C			-8.76980e+01
Temperature range, min.			397.72
Temperature range, max.			558.62
Pvap	1.33	kPa	397.72	Calculated Property
Pvap	2.97	kPa	415.60	Calculated Property
Pvap	6.10	kPa	433.48	Calculated Property
Pvap	11.66	kPa	451.35	Calculated Property
Pvap	20.98	kPa	469.23	Calculated Property
Pvap	35.82	kPa	487.11	Calculated Property
Pvap	58.40	kPa	504.99	Calculated Property
Pvap	91.49	kPa	522.86	Calculated Property
Pvap	138.32	kPa	540.74	Calculated Property
Pvap	202.66	kPa	558.62	Calculated Property

Similar Compounds

Find more compounds similar to 1-tert-Butyl-3-nitrobenzene.

Sources

• 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
• The Yaws Handbook of Vapor Pressure

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.
These property values are available through the Cheméo API. A free account gives you an access key.