Chemical Properties of Desmedipham

InChI

InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

InChI Key

WZJZMXBKUWKXTQ-UHFFFAOYSA-N

Formula

C16H16N2O4

SMILES

CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1

Molecular Weight¹

300.31

Other Names

• 3-(Aethoxycarbonylaminophenyl)-N-phenyl-carbamat
• 3-Ethoxycarbonylaminophenyl N-phenylcarbamate
• Bentanex
• Betanal AM
• Betanex
• Carbamic acid, [3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester
• Carbamic acid, phenylcarbamoyloxyphenyl-, ethyl ester
• Carbanilic acid, m-carbaniloyloxy-, ethyl ester
• Carbanilic acid, m-hydroxy-, ethyl ester, carbanilate (ester)
• EP 475
• Ethyl N-[3-(N-phenylcarbamoyloxy)phenyl]carbamate
• Ethyl [3-[[(phenylamino)carbonyl]oxy]phenylcarbamate
• Ethyl m-hydroxycarbanilate carbanilate
• Ethyl phenylcarbamoyloxyphenylcarbamate
• SN 38107
• Schering 38107
• Synbetan D

• 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_fusH : Enthalpy of fusion at a given temperature (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).
• 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
ΔfH°gas	-548.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.83	kJ/mol	Joback Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	[-4.63; -4.63]
log10WS	-4.63		Aq. Solubility Prediction
log10WS	-4.63		Estimated Solubility
logPoct/wat	3.866		Crippen Calculated Property
McVol	223.620	ml/mol	McGowan Calculated Property
Tboil	644.50	K	Relay (1.0) Calculated Property
Tfus	394.81 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[654.19; 705.79]	J/mol×K	[840.80; 1070.72]
Cp,gas	654.19	J/mol×K	840.80	Joback Calculated Property
Cp,gas	666.00	J/mol×K	879.12	Joback Calculated Property
Cp,gas	676.48	J/mol×K	917.44	Joback Calculated Property
Cp,gas	685.66	J/mol×K	955.76	Joback Calculated Property
Cp,gas	693.58	J/mol×K	994.08	Joback Calculated Property
Cp,gas	700.28	J/mol×K	1032.40	Joback Calculated Property
Cp,gas	705.79	J/mol×K	1070.72	Joback Calculated Property
ΔfusH	32.75	kJ/mol	394.10	NIST

Similar Compounds

Find more compounds similar to Desmedipham.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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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