1,4-Dichlorobutane

Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-38 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

-38 °C Alfa Aesar

-38 °C Alfa Aesar B21337

Experimental Boiling Point:

155 °C Alfa Aesar

161-163 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

155 °C Alfa Aesar B21337

Experimental Flash Point:

40 °C Alfa Aesar

40 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

40 °C Alfa Aesar B21337

Experimental Gravity:

1.139 g/mL Alfa Aesar B21337

20 g/mL Merck Millipore 803227, 1482

Experimental Refraction Index:

1.454 Alfa Aesar B21337

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

Stability:

Stable. Flammable. Incompatible withstrong bases, strong oxidizing agents. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

Safety:

10-52/53 Alfa Aesar B21337

61 Alfa Aesar B21337

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21337

Safety glasses, good ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/DI/1,4-dichlorobutane.html

Gas Chromatography

Retention Index (Kovats):

869 (estimated with error: 72) NIST Spectra mainlib_228274, replib_34553, replib_70738

Retention Index (Normal Alkane):

874 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

880.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 110565; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

879.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 110565; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

895 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 110565; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri

894.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110565; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

898.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110565; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

Retention Index (Linear):

867.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 110565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

912 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 110565; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.24±0.48	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.24	ACD/LogD (pH 7.4):	2.24
ACD/BCF (pH 5.5):	29.65	ACD/BCF (pH 7.4):	29.65
ACD/KOC (pH 5.5):	393.85	ACD/KOC (pH 7.4):	393.85
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	0 Å²
Index of Refraction:	1.429	Molar Refractivity:	30.3±0.3 cm³
Molar Volume:	117.3±3.0 cm³	Polarizability:	12.0±0.5 10^-24cm³
Surface Tension:	27.3±3.0 dyne/cm	Density:	1.1±0.1 g/cm³
Flash Point:	40.8±22.4 °C	Enthalpy of Vaporization:	37.5±3.0 kJ/mol
Boiling Point:	153.899 °C at 760 mmHg	Vapour Pressure:	4.2±0.2 mmHg at 25°C

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Want to comment
on this record?

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links