3-Chloroheptane
Basic information
- CAS
999-52-0- Standard SMILES
CCCCC(Cl)CC- InChIKey
DMKNOEJJJSHSML-UHFFFAOYSA-N- Molecular formula
- C7H15Cl
- Average molar mass
- 134.65 g/mol
- Monoisotopic mass
- 134.0862282
Names & identifiers
- Preferred name
- 3-Chloroheptane
- IUPAC
- 3-chloroheptane
- English name
- 3-Chloroheptane
- Molecular formula
- C7H15Cl
- Molecular weight
- 134.65
Names & synonyms
3-Chloroheptane999-52-0DTXSID40870825RefChem:1067628DTXCID70818513213-661-7Heptane, 3-chloro-EINECS 213-661-7SCHEMBL2540313SCHEMBL4247604SCHEMBL5424356SCHEMBL7873026
Show more names
AKOS011002911NS00042211
Database identifiers
- CAS
999-52-0- PubChem CID
- 34690
- DTXSID
DTXSID40870825- EC Number
- 213-661-7
- Nikkaji
- J97.428E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 43.7
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -69.5 °C · -69.5°C (estimate)
- Boiling point
- 152.39 °C · 152.39°C (estimate)
- Density
- 0.869 · 0.8690
- refractive index
- 1.4228 · 1.4228
- Henry's Law Constant
- 3.6 · 3.6×10-4 mol/(m3Pa) at 25℃, Yaws et al. (2005)
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Compound notes
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