Chemical Properties of Carbamic acid, phenyl ester (CAS 622-46-8)

InChI

InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)

InChI Key

BSCCSDNZEIHXOK-UHFFFAOYSA-N

Formula

C7H7NO2

SMILES

NC(=O)Oc1ccccc1

Molecular Weight¹

137.14

CAS

622-46-8

Other Names

• Phenyl carbamate

• ω : Acentric Factor.
• 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_c : Critical Pressure (kPa).
• I : 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
ω	0.6131		Relay (1.0) Calculated Property
ΔfH°gas	-323.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.49	kJ/mol	Joback Calculated Property
ΔvapH°	64.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	NIST
log10WS	-2.03		Relay (1.0) Calculated Property
logPoct/wat	1.144		Crippen Calculated Property
McVol	103.150	ml/mol	McGowan Calculated Property
Pc	4462.28	kPa	Joback Calculated Property
I	[2006.00; 2006.00]
I	2006.00		NIST
I	2006.00		NIST
I	2006.00		NIST
Tboil	486.43	K	Relay (1.0) Calculated Property
Tc	743.35	K	Relay (1.0) Calculated Property
Tfus	300.96	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[133.43; 306.02]	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			-5.48000e+00
Coefficient B			5.97000e-01
Coefficient C			-3.37000e-04
Coefficient D			5.15000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.43	J/mol×K	273.00	Calculated Property
Cp,gas	165.83	J/mol×K	353.78	Calculated Property
Cp,gas	194.54	J/mol×K	434.56	Calculated Property
Cp,gas	219.73	J/mol×K	515.33	Calculated Property
Cp,gas	241.56	J/mol×K	596.11	Calculated Property
Cp,gas	260.19	J/mol×K	676.89	Calculated Property
Cp,gas	275.79	J/mol×K	757.67	Calculated Property
Cp,gas	288.52	J/mol×K	838.44	Calculated Property
Cp,gas	298.54	J/mol×K	919.22	Calculated Property
Cp,gas	306.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Carbamic acid, phenyl ester.

Sources

• Cheméo Relay (1.0)
• 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.