Chemical Properties of Chlorambucil (CAS 305-03-3)

InChI

InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

InChI Key

JCKYGMPEJWAADB-UHFFFAOYSA-N

Formula

SMILES

O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1

Molecular Weight¹

304.21

CAS

305-03-3

Other Names

Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-
Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-
«gamma»-[p-Di(2-chloroethyl)aminophenyl]butyric acid
Ambochlorin
Amboclorin
Chloraminophene
Chlorbutin
Chloroambucil
Chlorobutine
CB 1348
Ecloril
Leukeran
Leukersan
Leukoran
Linfolizin
Linfolysin
NSC 3088
4-[p-[Bis(2-Chloroethyl)amino]phenyl]butyric acid
4-[Bis(2-chloroethyl)amino]phenylbutyric acid
«gamma»-(p-bis(2-chloroethyl)aminophenyl)butyricacid
p-(N,N-Di-2-chloroethyl)aminophenyl butyric acid
p-N,N-Di-(«beta»-chloroethyl)aminophenyl butyric acid
Cb l348
Chloraminophen
Chlorbutine
Chlorobutin
Elcoril
N,N-Di-2-chloroethyl-«gamma»-p-aminophenylbutyric acid
NCI-C03485
Phenylbutyric acid nitrogen mustard
4-(p-Bis(«beta»-chloroethyl)aminophenyl)butyric acid
4-(Bis(2-chloroethyl)amino)benzenebutanoic acid
Butanoic acid, 4-(bis(2-chloroethyl)amino)benzene-
Kyselina 4-(N,N-bis-(2-chlorethyl)-p-aminofenyl)maselna
Phenylbuttersaeure-lost
Rcra waste number U035
Leukeran tablets
4[p-[bis(2-chloroethyl)amino]benzene]butanoic acid

ω : Acentric Factor.
C_p,gas : Ideal gas heat capacity (J/mol×K).
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
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).
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).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.9659		Relay (1.0) Calculated Property
Δ_fG°	-9.04	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-451.12	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	42.77	kJ/mol	Joback Calculated Property
Δ_vapH°	124.47	kJ/mol	Relay (1.0) Calculated Property
IE	7.71	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.31		Relay (1.0) Calculated Property
logP_oct/wat	3.378		Crippen Calculated Property
McVol	226.260	ml/mol	McGowan Calculated Property
P_c	2129.52	kPa	Joback Calculated Property
T_boil	648.19	K	Relay (1.0) Calculated Property
T_c	897.87	K	Relay (1.0) Calculated Property
T_fus	340.08 ± 0.20	K	NIST
V_c	0.773	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[617.56; 678.36]	J/mol×K	[784.73; 983.94]

C_p,gas	617.56	J/mol×K	784.73	Joback Calculated Property
C_p,gas	629.45	J/mol×K	817.93	Joback Calculated Property
C_p,gas	640.57	J/mol×K	851.13	Joback Calculated Property
C_p,gas	650.98	J/mol×K	884.33	Joback Calculated Property
C_p,gas	660.71	J/mol×K	917.53	Joback Calculated Property
C_p,gas	669.83	J/mol×K	950.74	Joback Calculated Property
C_p,gas	678.36	J/mol×K	983.94	Joback Calculated Property
Δ_fusH	29.18	kJ/mol	338.90	NIST

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