3-ethylpentane

• ChemBase ID: 125377
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCC(CC)CC
• Canonical SMILES: CCC(CC)CC
• InChI: InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3
• InChIKey: AORMDLNPRGXHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentane
• IUPAC Traditional name: 3-ethylpentane
• Synonyms: 3-Ethylpentane

Database IDs

• CAS Number: 617-78-7
• EC Number: 210-529-0
• PubChem SID: 162219727
• PubChem CID: 12048
• Chemspider ID: 11551
• Wikipedia Title: 3-Ethylpentane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.418157
• LogD (pH = 7.4): 3.418157
• Log P: 3.418157
• Molar Refractivity: 33.9568 cm^3
• Polarizability: 13.67605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -118.95 - -118.55°C (154.2 - 154.6 K)
• Boiling Point: 93.25 - 93.65°C (366.4 - 366.8 K)
• Density: 693.77 mg mL^-1
• Henry Constant: 3.9 nmol Pa^-1 kg^-1
• Odor: Odourless
• Heat Capacity: 219.58 J K^-1 mol^-1
• Std enthalpy of combustion: -4.8174–-4.8152 MJ mol^-1
• Std enthalpy of formation: -226.2–-223.8 kJ mol^-1
• Std molar entropy: 314.55 J K^-1 mol^-1

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• Risk Statements: R11, R38, R65, R67, R50/53
• Safety Statements: S2, S16, S29, S33, space
• EU Index: 601-008-00-2