Chemical Properties of 1,1-Dicyclohexylbutane (CAS 54890-00-5)

InChI

InChI=1S/C16H30/c1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h14-16H,2-13H2,1H3

InChI Key

HYUXMTCTXARFET-UHFFFAOYSA-N

Formula

C16H30

SMILES

CCCC(C1CCCCC1)C1CCCCC1

Molecular Weight¹

222.41

CAS

54890-00-5

Other Names

• Cyclohexane, 1,1'-butylidenebis-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4110		Relay (1.0) Calculated Property
ΔcH°liquid	-10220.00	kJ/mol	NIST
ΔfG°	130.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-257.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.34	kJ/mol	Joback Calculated Property
ΔvapH°	69.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
logPoct/wat	5.563		Crippen Calculated Property
McVol	214.580	ml/mol	McGowan Calculated Property
Pc	1832.54	kPa	Joback Calculated Property
Tboil	[554.00; 566.12]	K
Tboil	566.12 ± 1.00	K	NIST
Tboil	554.00 ± 6.00	K	NIST
Tboil	554.00 ± 6.00	K	NIST
Tboil	566.12 ± 1.00	K	NIST
Tc	774.25	K	Relay (1.0) Calculated Property
Tfus	[262.65; 262.69]	K
Tfus	262.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	262.69 ± 0.10	K	NIST
Tfus	262.69 ± 0.10	K	NIST
Vc	0.762	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.35; 815.47]	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			-1.44548e+02
Coefficient B			1.77392e+00
Coefficient C			-1.01180e-03
Coefficient D			1.97900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.35	J/mol×K	273.00	Calculated Property
Cp,gas	365.15	J/mol×K	353.78	Calculated Property
Cp,gas	451.49	J/mol×K	434.56	Calculated Property
Cp,gas	527.99	J/mol×K	515.33	Calculated Property
Cp,gas	595.28	J/mol×K	596.11	Calculated Property
Cp,gas	653.99	J/mol×K	676.89	Calculated Property
Cp,gas	704.74	J/mol×K	757.67	Calculated Property
Cp,gas	748.15	J/mol×K	838.44	Calculated Property
Cp,gas	784.85	J/mol×K	919.22	Calculated Property
Cp,gas	815.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0150250; 0.0001913]	Pa×s	[262.68; 577.27]	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			-1.22055e+01
Coefficient B			2.10336e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			262.68
Temperature range, max.			577.27
η	0.0150250	Pa×s	262.68	Calculated Property
η	0.0058667	Pa×s	297.63	Calculated Property
η	0.0027914	Pa×s	332.59	Calculated Property
η	0.0015297	Pa×s	367.54	Calculated Property
η	0.0009306	Pa×s	402.50	Calculated Property
η	0.0006129	Pa×s	437.45	Calculated Property
η	0.0004294	Pa×s	472.41	Calculated Property
η	0.0003160	Pa×s	507.36	Calculated Property
η	0.0002419	Pa×s	542.32	Calculated Property
η	0.0001913	Pa×s	577.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[417.90; 603.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39494e+01
Coefficient B			-4.36309e+03
Coefficient C			-9.85310e+01
Temperature range, min.			417.90
Temperature range, max.			603.64
Pvap	1.33	kPa	417.90	Calculated Property
Pvap	3.06	kPa	438.54	Calculated Property
Pvap	6.37	kPa	459.18	Calculated Property
Pvap	12.26	kPa	479.81	Calculated Property
Pvap	22.06	kPa	500.45	Calculated Property
Pvap	37.49	kPa	521.09	Calculated Property
Pvap	60.63	kPa	541.73	Calculated Property
Pvap	93.95	kPa	562.36	Calculated Property
Pvap	140.26	kPa	583.00	Calculated Property
Pvap	202.65	kPa	603.64	Calculated Property

Similar Compounds

Find more compounds similar to 1,1-Dicyclohexylbutane.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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