Chemical Properties of Aniline mustard (CAS 553-27-5)

InChI

InChI=1S/C10H13Cl2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2

InChI Key

ROSJKFFLIXTTAW-UHFFFAOYSA-N

Formula

C10H13Cl2N

SMILES

ClCCN(CCCl)c1ccccc1

Molecular Weight¹

218.12

CAS

553-27-5

Other Names

• Benzenamine, N,N-bis(2-chloroethyl)-
• Aniline, N,N-bis(2-chloroethyl)-
• N,N-Bis(2-chloroethyl)aniline
• «beta»,«beta»'-Dichlorodiethylaniline
• N,N-Di(2-chloroethyl)aniline
• Lymphochin
• Lymphocin
• Lymphoquin
• NCS-18429
• A 14489
• CB 1074
• Lymphchin
• Lymphoquine
• Mesylerythrol
• NSC-18429
• SK 592
• TL 476
• Anilinlost
• N,N-Bis(2-chloroethyl)benzenamine

• 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_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[437.00; 442.00]	K	[1.90; 2.10]
Tboilr	437.00	K	1.90	NIST
Tboilr	442.00 ± 1.00	K	2.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[202.68; 471.28]	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			-2.50160e+01
Coefficient B			1.01240e+00
Coefficient C			-7.04800e-04
Coefficient D			1.88700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.68	J/mol×K	273.00	Calculated Property
Cp,gas	253.29	J/mol×K	353.78	Calculated Property
Cp,gas	297.32	J/mol×K	434.56	Calculated Property
Cp,gas	335.36	J/mol×K	515.33	Calculated Property
Cp,gas	368.01	J/mol×K	596.11	Calculated Property
Cp,gas	395.86	J/mol×K	676.89	Calculated Property
Cp,gas	419.52	J/mol×K	757.67	Calculated Property
Cp,gas	439.58	J/mol×K	838.44	Calculated Property
Cp,gas	456.64	J/mol×K	919.22	Calculated Property
Cp,gas	471.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Aniline mustard.

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

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