Chemical Properties of Cyclohexane, bromo- (CAS 108-85-0)

InChI

InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2

InChI Key

AQNQQHJNRPDOQV-UHFFFAOYSA-N

Formula

C6H11Br

SMILES

BrC1CCCCC1

Molecular Weight¹

163.06

CAS

108-85-0

Other Names

• 1-Bromocyclohexane
• bromocyclohexane
• cyclohexyl bromide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization 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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-67.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.42	kJ/mol	Joback Calculated Property
ΔvapH°	45.24	kJ/mol	Relay (1.0) Calculated Property
IE	[9.85; 10.00]	eV
IE	9.87 ± 0.02	eV	NIST
IE	9.85 ± 0.01	eV	NIST
IE	9.90 ± 0.02	eV	NIST
IE	9.88	eV	NIST
IE	10.00	eV	NIST
log10WS	-2.30		Aq. Solubility Prediction
logPoct/wat	2.714		Crippen Calculated Property
McVol	102.040	ml/mol	McGowan Calculated Property
Inp	[969.00; 1023.00]
Inp	1009.00		NIST
Inp	1009.00		NIST
Inp	1023.00		NIST
Inp	984.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	1023.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	975.00		NIST
Inp	1009.00		NIST
Inp	1023.00		NIST
I	[1288.00; 1303.00]
I	1288.00		NIST
I	1288.00		NIST
I	1303.00		NIST
I	1303.00		NIST
Tboil	[436.00; 439.50]	K
Tboil	439.50 ± 0.50	K	NIST
Tboil	439.40	K	NIST
Tboil	438.00	K	NIST
Tboil	437.00 ± 1.00	K	NIST
Tboil	436.00 ± 4.00	K	NIST
Tfus	[206.00; 216.40]	K
Tfus	216.40	K	Aq. Solubility Prediction
Tfus	206.00 ± 6.00	K	NIST
Ttriple	216.87 ± 0.05	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,liquid	182.10	J/mol×K	298.15	NIST
ΔfusH	[10.79; 10.79]	kJ/mol	[216.90; 216.90]
ΔfusH	10.79	kJ/mol	216.90	NIST
ΔfusH	10.79	kJ/mol	216.90	NIST
ΔvapH	42.80	kJ/mol	393.00	NIST
Pvap	[0.10; 0.42]	kPa	[277.50; 297.30]
Pvap	0.10	kPa	277.50	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.13	kPa	280.00	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.14	kPa	281.70	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.16	kPa	283.60	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.19	kPa	285.50	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.21	kPa	287.40	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.23	kPa	288.80	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.24	kPa	289.30	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.27	kPa	291.30	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.32	kPa	293.20	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.37	kPa	295.30	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
Pvap	0.42	kPa	297.30	Six-membered ring aliphatic compounds: A search for regularities in phase transitions
ρl	1328.41	kg/m3	298.15	Study of the Surface Tension of Chlorocyclohexane or Bromocyclohexane with Some Cyclic Ethers

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[108.63; 323.02]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-5.99800e+01
Coefficient B			7.34100e-01
Coefficient C			-4.55000e-04
Coefficient D			1.03900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	108.63	J/mol×K	273.00	Calculated Property
Cp,gas	147.38	J/mol×K	353.78	Calculated Property
Cp,gas	181.63	J/mol×K	434.56	Calculated Property
Cp,gas	211.71	J/mol×K	515.33	Calculated Property
Cp,gas	237.95	J/mol×K	596.11	Calculated Property
Cp,gas	260.68	J/mol×K	676.89	Calculated Property
Cp,gas	280.22	J/mol×K	757.67	Calculated Property
Cp,gas	296.90	J/mol×K	838.44	Calculated Property
Cp,gas	311.06	J/mol×K	919.22	Calculated Property
Cp,gas	323.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0082033; 0.0003167]	Pa×s	[211.20; 454.29]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.08849e+01
Coefficient B			1.28445e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			211.20
Temperature range, max.			454.29
η	0.0082033	Pa×s	211.20	Calculated Property
η	0.0041163	Pa×s	238.21	Calculated Property
η	0.0023770	Pa×s	265.22	Calculated Property
η	0.0015192	Pa×s	292.23	Calculated Property
η	0.0010474	Pa×s	319.24	Calculated Property
η	0.0007653	Pa×s	346.25	Calculated Property
η	0.0005851	Pa×s	373.26	Calculated Property
η	0.0004639	Pa×s	400.27	Calculated Property
η	0.0003787	Pa×s	427.28	Calculated Property
η	0.0003167	Pa×s	454.29	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, bromo-.

Mixtures

• Tetrahydropyran + Cyclohexane, bromo-
• Cyclohexane, bromo- + Tetrahydrofuran
• Cyclohexane, bromo- + Furan, tetrahydro-2-methyl-
• Furan, tetrahydro-2,5-dimethyl- + Cyclohexane, bromo-

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
• Six-membered ring aliphatic compounds: A search for regularities in phase transitions
• Study of the Surface Tension of Chlorocyclohexane or Bromocyclohexane with Some Cyclic Ethers
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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