Chemical Properties of p-N,N-Bis(2-chloroethyl)aminobenzoic acid (CAS 1141-37-3)

InChI

InChI=1S/C11H13Cl2NO2/c12-5-7-14(8-6-13)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)

InChI Key

PCLQMXVMRDPVKX-UHFFFAOYSA-N

Formula

C11H13Cl2NO2

SMILES

O=C(O)c1ccc(N(CCCl)CCCl)cc1

Molecular Weight¹

262.13

CAS

1141-37-3

Other Names

• Benzoic acid nitrogen mustard
• Benzoic acid, p-(bis(2-chloroethyl)amino)-
• Benzoic acid, 4-(bis(2-chloroethyl)amino)-
• 4-(Bis(2-chloroethyl)amino)benzoic acid

• 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).
• 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

Cheméo can also estimate Critical Pressure, Critical Volume, 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	[462.28; 518.42]	J/mol×K	[715.75; 936.12]
Cp,gas	462.28	J/mol×K	715.75	Joback Calculated Property
Cp,gas	473.49	J/mol×K	752.48	Joback Calculated Property
Cp,gas	483.88	J/mol×K	789.21	Joback Calculated Property
Cp,gas	493.50	J/mol×K	825.93	Joback Calculated Property
Cp,gas	502.43	J/mol×K	862.66	Joback Calculated Property
Cp,gas	510.71	J/mol×K	899.39	Joback Calculated Property
Cp,gas	518.42	J/mol×K	936.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-N,N-Bis(2-chloroethyl)aminobenzoic acid.

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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