Chemical Properties of Barban (CAS 101-27-9)

InChI

InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

InChI Key

MCOQHIWZJUDQIC-UHFFFAOYSA-N

Formula

C11H9Cl2NO2

SMILES

O=C(Nc1cccc(Cl)c1)OCC#CCCl

Molecular Weight¹

258.10

CAS

101-27-9

Other Names

• (3-Chlorophenyl)carbamic acid 4-chloro-2-butynyl ester
• (4-Chloor-but-2-yn-yl)-N-(3-chloor-fenyl)-carbamaat
• (4-Chlor-but-2-in-yl)-N-(3-chlor-phenyl)-carbamat
• (4-Cloro-but-2-in-il)-N-(3-cloro-fenil)-carbammato
• 2-Butyn-1-ol, 4-chloro-, m-chlorocarbanilate
• 2-Butynyl 4-chloro-m-chlorocarbanilate
• 4-Chloro-2-Butynyl m-chlorocarbanilate
• 4-Chloro-2-butynyl 3-chlorocarbanilate
• 4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate
• 4-Chlorobut-2-ynyl 3-chlorophenylcarbamate
• 4-Chlorobut-2-ynyl-m-chlorocarbanilate
• 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
• A 980
• Barbamate
• Barbanate
• Barbane
• C-847
• CBN
• CS-847
• Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester
• Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester
• Carbin
• Carbine
• Carbyne
• Carbyne (Herbicide)
• Caryne
• Chlorinat
• Chloro-2-butynyl m-chlorocarbamate
• Fisons B25
• Karbin
• N-(3-Chloro phenyl)carbamate de 4-chloro 2-butynyle
• NSC 29168
• Neoban
• S 847
• m-Chlorocarbanilic acid, 4-chloro-2-butynyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.30	kJ/mol	Joback Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	[-4.37; -4.37]
log10WS	-4.37		Aq. Solubility Prediction
log10WS	-4.37		Estimated Solubility
logPoct/wat	3.131		Crippen Calculated Property
McVol	175.390	ml/mol	McGowan Calculated Property
Inp	2126.00		NIST
Tfus	345.59 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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
Cp,gas	[400.56; 455.07]	J/mol×K	[693.06; 934.38]
Cp,gas	400.56	J/mol×K	693.06	Joback Calculated Property
Cp,gas	411.71	J/mol×K	733.28	Joback Calculated Property
Cp,gas	422.00	J/mol×K	773.50	Joback Calculated Property
Cp,gas	431.46	J/mol×K	813.72	Joback Calculated Property
Cp,gas	440.11	J/mol×K	853.94	Joback Calculated Property
Cp,gas	447.97	J/mol×K	894.16	Joback Calculated Property
Cp,gas	455.07	J/mol×K	934.38	Joback Calculated Property
ΔfusH	[26.91; 26.91]	kJ/mol	[344.10; 344.10]
ΔfusH	26.91	kJ/mol	344.10	NIST
ΔfusH	26.91	kJ/mol	344.10	NIST

Similar Compounds

Find more compounds similar to Barban.

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.