Chemical Properties of Botran (CAS 99-30-9)

InChI

InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

InChI Key

BIXZHMJUSMUDOQ-UHFFFAOYSA-N

Formula

C6H4Cl2N2O2

SMILES

Nc1c(Cl)cc([N+](=O)[O-])cc1Cl

Molecular Weight¹

207.01

CAS

99-30-9

Other Names

• 1-amino-2,6-dichloro-4-nitrobenzene
• 2,6-Dichlor-4-nitroanilin
• 2,6-Dichloro-4-nitrobenzeneamine
• 2,6-dichloro-4-nitroaniline
• 2,6-dichloro-4-nitrobenzenamine
• 2,6-dichloro-p-nitroaniline
• 4-Nitroaniline, 2,6-dichloro-
• 4-nitro-2,6-dichloroaniline
• Al-50
• Allisan
• Batran
• Bortran
• Botran 75B
• Botran 75W
• CDNA
• CNA
• DCNA
• DCNA (fungicide)
• Dichloran (amine fungicide)
• Ditranil
• NSC 218
• RD-6584
• Resisan
• U-2069
• aniline, 2,6-dichloro-4-nitro-
• benzenamine, 2,6-dichloro-4-nitro-
• dichloran
• dicloran

• 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).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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	14.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.12	kJ/mol	Joback Calculated Property
ΔsubH°	109.20 ± 0.90	kJ/mol	NIST
ΔvapH°	80.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.69	eV	Relay (1.0) Calculated Property
log10WS	-3.50		Relay (1.0) Calculated Property
logPoct/wat	2.484		Crippen Calculated Property
McVol	123.520	ml/mol	McGowan Calculated Property
Inp	[1716.00; 1734.00]
Inp	1716.00		NIST
Inp	1731.00		NIST
Inp	1717.00		NIST
Inp	1723.00		NIST
Inp	1734.00		NIST
I	2854.00		NIST
Tboil	557.91	K	Relay (1.0) Calculated Property
Tfus	[466.80; 467.44]	K
Tfus	467.44 ± 0.20	K	NIST
Tfus	466.80 ± 0.20	K	NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[260.12; 295.54]	J/mol×K	[677.73; 948.58]
Cp,gas	260.12	J/mol×K	677.73	Joback Calculated Property
Cp,gas	267.60	J/mol×K	722.87	Joback Calculated Property
Cp,gas	274.40	J/mol×K	768.01	Joback Calculated Property
Cp,gas	280.57	J/mol×K	813.15	Joback Calculated Property
Cp,gas	286.12	J/mol×K	858.29	Joback Calculated Property
Cp,gas	291.10	J/mol×K	903.44	Joback Calculated Property
Cp,gas	295.54	J/mol×K	948.58	Joback Calculated Property
ΔfusH	[29.48; 32.64]	kJ/mol	[466.80; 467.20]
ΔfusH	32.64	kJ/mol	466.80	NIST
ΔfusH	29.48	kJ/mol	467.20	NIST
ΔsubH	108.20 ± 0.60	kJ/mol	355.00	NIST
Psub	[1.04e-04; 1.07e-03]	kPa	[344.17; 366.17]
Psub	1.08e-04	kPa	344.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.06e-04	kPa	344.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.04e-04	kPa	344.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.40e-04	kPa	346.18	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.35e-04	kPa	346.18	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.36e-04	kPa	346.18	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.68e-04	kPa	348.14	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.63e-04	kPa	348.14	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.63e-04	kPa	348.14	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	2.02e-04	kPa	350.16	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	2.03e-04	kPa	350.16	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	2.63e-04	kPa	352.19	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	2.54e-04	kPa	352.19	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	2.48e-04	kPa	352.19	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	3.11e-04	kPa	354.15	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	3.10e-04	kPa	354.15	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	3.11e-04	kPa	354.15	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	3.95e-04	kPa	356.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	3.67e-04	kPa	356.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	3.68e-04	kPa	356.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	4.94e-04	kPa	358.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	4.68e-04	kPa	358.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	4.64e-04	kPa	358.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	5.83e-04	kPa	360.16	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	5.71e-04	kPa	360.16	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	5.53e-04	kPa	360.16	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	7.25e-04	kPa	362.13	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	7.11e-04	kPa	362.13	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	7.10e-04	kPa	362.13	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	8.64e-04	kPa	364.15	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	8.57e-04	kPa	364.15	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	8.31e-04	kPa	364.15	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.07e-03	kPa	366.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.04e-03	kPa	366.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
Psub	1.01e-03	kPa	366.17	Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines

Similar Compounds

Find more compounds similar to Botran.

Mixtures

• Botran + Water
• Botran + Methyl Alcohol
• Ethanol + Botran
• 1-Propanol + Botran
• 2-Propanol + Botran
• 1-Butanol + Botran
• 1,2-Ethanediol + Botran
• Acetonitrile + Botran
• Botran + Cyclohexane
• Botran + 1,4-Dioxane
• Botran + Ethyl Acetate
• 2-Pyrrolidinone, 1-methyl- + Botran

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
• Experimental thermochemical study of 2,5- and 2,6-dichloro-4-nitroanilines
• Solubility and Solution Thermodynamics of 2,6-Dichloro-4-nitroaniline in 12 Pure Solvents at Temperatures from 278.15 to 323.15 K
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.