Chemical Properties of tert-Butyl carbanilate (CAS 3422-01-3)

InChI

InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)

InChI Key

KZZHPWMVEVZEFG-UHFFFAOYSA-N

Formula

C11H15NO2

SMILES

CC(C)(C)OC(=O)Nc1ccccc1

Molecular Weight¹

193.24

CAS

3422-01-3

Other Names

• Carbamic acid, phenyl, tert-butyl ester
• Carbamic acid, phenyl, tert.-butyl ester
• Carbamic acid, phenyl-, 1,1-dimethylethyl ester
• Carbanilic acid, tert-butyl ester
• N-Phenyl-O-tert-butylurethane
• t-Butyl carbanilate
• tert-Butyl N-phenylcarbamate
• tert-Butyl N-phenylurethane
• tert-Butyl phenylcarbamate
• tert-Butyl phenylurethane
• tert.-Butyl N-phenyl carbamate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.34	kJ/mol	Joback Calculated Property
ΔvapH°	78.06	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-3.09		Relay (1.0) Calculated Property
logPoct/wat	3.034		Crippen Calculated Property
McVol	159.510	ml/mol	McGowan Calculated Property
Inp	[1450.00; 1470.00]
Inp	1465.00		NIST
Inp	1468.00		NIST
Inp	1470.00		NIST
Inp	1464.00		NIST
Inp	1450.00		NIST
I	1953.00		NIST
Tboil	530.30	K	Relay (1.0) Calculated Property
Tfus	323.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[212.64; 514.77]	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			-4.12900e+01
Coefficient B			1.11716e+00
Coefficient C			-7.31600e-04
Coefficient D			1.70500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.64	J/mol×K	273.00	Calculated Property
Cp,gas	269.92	J/mol×K	353.78	Calculated Property
Cp,gas	320.02	J/mol×K	434.56	Calculated Property
Cp,gas	363.46	J/mol×K	515.33	Calculated Property
Cp,gas	400.81	J/mol×K	596.11	Calculated Property
Cp,gas	432.58	J/mol×K	676.89	Calculated Property
Cp,gas	459.32	J/mol×K	757.67	Calculated Property
Cp,gas	481.58	J/mol×K	838.44	Calculated Property
Cp,gas	499.88	J/mol×K	919.22	Calculated Property
Cp,gas	514.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to tert-Butyl carbanilate.

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

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.