Chemical Properties of Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester (CAS 79127-80-3)

InChI

InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

InChI Key

HJUFTIJOISQSKQ-UHFFFAOYSA-N

Formula

C17H19NO4

SMILES

CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

301.34

CAS

79127-80-3

Other Names

• (2-(4-Phenoxyphenoxy)ethyl)carbamic acid ethyl ester
• Ethyl (2-(4-phenoxyphenoxy)ethyl)carbamate
• Insegar
• Ro 13-5223
• ethyl 2-(p-phenoxyphenoxy)ethylcarbamate
• ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate
• fenoxycarb

• 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_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
ω	0.8380		Relay (1.0) Calculated Property
ΔfH°gas	-525.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.32	kJ/mol	Joback Calculated Property
ΔvapH°	112.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	[-4.72; -4.70]
log10WS	-4.70		Aq. Solubility Prediction
log10WS	-4.70		Estimated Solubility
log10WS	-4.72		Rytting (2005)
logPoct/wat	3.604		Crippen Calculated Property
McVol	232.030	ml/mol	McGowan Calculated Property
Pc	2030.89	kPa	Joback Calculated Property
Inp	370.30		NIST
Tboil	666.98	K	Relay (1.0) Calculated Property
Tc	904.98	K	Relay (1.0) Calculated Property
Tfus	[326.48; 326.62]	K
Tfus	326.62	K	Thermodynamics of fenoxycarb in solution
Tfus	326.48	K	Aq. Solubility Prediction

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[675.47; 742.94]	J/mol×K	[800.13; 1021.85]
Cp,gas	675.47	J/mol×K	800.13	Joback Calculated Property
Cp,gas	689.90	J/mol×K	837.08	Joback Calculated Property
Cp,gas	703.03	J/mol×K	874.04	Joback Calculated Property
Cp,gas	714.88	J/mol×K	910.99	Joback Calculated Property
Cp,gas	725.47	J/mol×K	947.94	Joback Calculated Property
Cp,gas	734.82	J/mol×K	984.89	Joback Calculated Property
Cp,gas	742.94	J/mol×K	1021.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester.

Mixtures

• Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester + 2-Propanol
• Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester + Methyl Alcohol
• Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester + Ethanol
• Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester + Ethyl Acetate
• Toluene + Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Thermodynamics of fenoxycarb in solution
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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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