Chemical Properties of Carbamic acid, (3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester (CAS 13684-63-4)

InChI

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

InChI Key

IDOWTHOLJBTAFI-UHFFFAOYSA-N

Formula

C16H16N2O4

SMILES

COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1

Molecular Weight¹

300.31

CAS

13684-63-4

Other Names

• 3-(Carbomethoxyamino)phenyl 3-methylcarbanilate
• 3-(Methylphenyl)carbamic acid 3-((methoxycarbonyl)amino)phenyl ester
• 3-Methoxycarbonyl-N-(3'-methylphenyl)-carbamat
• 3-Methoxycarbonylaminophenyl N-3'-methylphenylcarbamate
• 3-[(Methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate
• 3-[(Methoxycarbonyl)amino]phenyl N-(3-methylphenyl)carbamate
• Alegro
• Beetomax
• Beetup
• Betanal
• Betanal E
• Betosip
• Carbanilic acid, m-hydroxy-, methyl ester, m-methylcarbanilate
• Carbanilic acid, m-hydroxy-, methyl ester, m-methylcarbanilate (ester)
• EP-452
• Fender
• Fenmedifam
• Gusto
• Kemifam
• Kemifam FL
• Methyl 3-(m-tolylcarbamoyloxy)phenylcarbamate
• Methyl N-[3-[N-(3-methylphenyl)carbamoyloxy]phenyl]carbamate
• Methyl m-hydroxycarbanilate m-methylcarbanilate
• Phenmedipham
• Phenmediphame
• Protrum K
• SN 4075
• SN-38584
• Schering 4072
• Schering-38584
• Spin-aid
• Synbetan P
• Tripart beta
• Vangard
• m-Hydroxycarbanilic acid methyl ester m-methylcarbanilate

• 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_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
ΔfH°gas	-551.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.44	kJ/mol	Joback Calculated Property
IE	7.82	eV	Relay (1.0) Calculated Property
log10WS	[-4.80; -4.79]
log10WS	-4.79		Aq. Solubility Prediction
log10WS	-4.80		Estimated Solubility
logPoct/wat	3.784		Crippen Calculated Property
McVol	223.620	ml/mol	McGowan Calculated Property
Tboil	639.25	K	Relay (1.0) Calculated Property
Tc	992.98	K	Relay (1.0) Calculated Property
Tfus	[423.90; 424.48]	K
Tfus	424.48 ± 0.20	K	NIST
Tfus	423.90 ± 0.20	K	NIST

Cheméo can also estimate 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
ΔfusH	[39.62; 39.62]	kJ/mol	[423.80; 423.80]
ΔfusH	39.62	kJ/mol	423.80	NIST
ΔfusH	39.62	kJ/mol	423.80	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[300.53; 691.65]	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			-2.47000e+00
Coefficient B			1.28984e+00
Coefficient C			-6.82920e-04
Coefficient D			8.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.53	J/mol×K	273.00	Calculated Property
Cp,gas	372.23	J/mol×K	353.78	Calculated Property
Cp,gas	436.23	J/mol×K	434.56	Calculated Property
Cp,gas	492.80	J/mol×K	515.33	Calculated Property
Cp,gas	542.21	J/mol×K	596.11	Calculated Property
Cp,gas	584.75	J/mol×K	676.89	Calculated Property
Cp,gas	620.69	J/mol×K	757.67	Calculated Property
Cp,gas	650.30	J/mol×K	838.44	Calculated Property
Cp,gas	673.86	J/mol×K	919.22	Calculated Property
Cp,gas	691.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Carbamic acid, (3-methylphenyl)-, 3-[(methoxycarbonyl)amino]phenyl ester.

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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