Chemical Properties of Isobutylcarbamate, N-(2-phenylethyl)

InChI

InChI=1S/C13H19NO2/c1-11(2)10-16-13(15)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,14,15)

InChI Key

AHJFRWJXEBIIQT-UHFFFAOYSA-N

Formula

C13H19NO2

SMILES

CC(C)COC(=O)NCCc1ccccc1

Molecular Weight¹

221.30

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.41	kJ/mol	Joback Calculated Property
ΔvapH°	84.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.03	eV	Relay (1.0) Calculated Property
log10WS	-3.17		Relay (1.0) Calculated Property
logPoct/wat	2.611		Crippen Calculated Property
McVol	187.690	ml/mol	McGowan Calculated Property
Inp	[1731.00; 1731.00]
Inp	1731.00		NIST
Inp	1731.00		NIST
Tboil	578.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[256.21; 617.02]	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			-2.03170e+01
Coefficient B			1.18724e+00
Coefficient C			-6.71800e-04
Coefficient D			1.21900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	256.21	J/mol×K	273.00	Calculated Property
Cp,gas	321.02	J/mol×K	353.78	Calculated Property
Cp,gas	378.75	J/mol×K	434.56	Calculated Property
Cp,gas	429.78	J/mol×K	515.33	Calculated Property
Cp,gas	474.51	J/mol×K	596.11	Calculated Property
Cp,gas	513.31	J/mol×K	676.89	Calculated Property
Cp,gas	546.58	J/mol×K	757.67	Calculated Property
Cp,gas	574.70	J/mol×K	838.44	Calculated Property
Cp,gas	598.05	J/mol×K	919.22	Calculated Property
Cp,gas	617.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isobutylcarbamate, N-(2-phenylethyl).

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.
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