Chemical Properties of Cyclohexane, 1,1'-(1,4-butanediyl)bis- (CAS 6165-44-2)

InChI

InChI=1S/C16H30/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h15-16H,1-14H2

InChI Key

UWSSRUCETFDRMI-UHFFFAOYSA-N

Formula

C16H30

SMILES

C1CCC(CCCCC2CCCCC2)CC1

Molecular Weight¹

222.41

CAS

6165-44-2

Other Names

• 1,4-Dicyclohexylbutane
• Butane, 1,4-dicyclohexyl-

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• 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	0.4809		Relay (1.0) Calculated Property
ΔcH°liquid	[-10223.00; -10220.00]	kJ/mol
ΔcH°liquid	-10220.00	kJ/mol	NIST
ΔcH°liquid	-10223.00	kJ/mol	NIST
ΔfG°	132.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-326.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.87	kJ/mol	Joback Calculated Property
ΔvapH°	77.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-7.00		Relay (1.0) Calculated Property
logPoct/wat	5.707		Crippen Calculated Property
McVol	214.580	ml/mol	McGowan Calculated Property
Pc	1820.06	kPa	Joback Calculated Property
Inp	[1699.00; 1747.00]
Inp	1699.00		NIST
Inp	1731.00		NIST
Inp	1747.00		NIST
Inp	1699.00		NIST
Tboil	[578.00; 582.20]	K
Tboil	582.20 ± 0.60	K	NIST
Tboil	578.00 ± 4.00	K	NIST
Tboil	582.20 ± 0.60	K	NIST
Tc	785.29	K	Relay (1.0) Calculated Property
Tfus	[282.00; 285.15]	K
Tfus	285.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	284.77 ± 0.10	K	NIST
Tfus	285.00 ± 3.00	K	NIST
Tfus	282.00 ± 3.00	K	NIST
Tfus	284.77 ± 0.10	K	NIST
Vc	0.800	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.66; 814.93]	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			-1.42866e+02
Coefficient B			1.76800e+00
Coefficient C			-1.00860e-03
Coefficient D			1.98400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.66	J/mol×K	273.00	Calculated Property
Cp,gas	365.16	J/mol×K	353.78	Calculated Property
Cp,gas	451.25	J/mol×K	434.56	Calculated Property
Cp,gas	527.54	J/mol×K	515.33	Calculated Property
Cp,gas	594.68	J/mol×K	596.11	Calculated Property
Cp,gas	653.29	J/mol×K	676.89	Calculated Property
Cp,gas	703.99	J/mol×K	757.67	Calculated Property
Cp,gas	747.41	J/mol×K	838.44	Calculated Property
Cp,gas	784.18	J/mol×K	919.22	Calculated Property
Cp,gas	814.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0081718; 0.0002085]	Pa×s	[284.34; 574.42]	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			-1.20715e+01
Coefficient B			2.06554e+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.			284.34
Temperature range, max.			574.42
η	0.0081718	Pa×s	284.34	Calculated Property
η	0.0039004	Pa×s	316.57	Calculated Property
η	0.0021343	Pa×s	348.80	Calculated Property
η	0.0012933	Pa×s	381.03	Calculated Property
η	0.0008474	Pa×s	413.26	Calculated Property
η	0.0005903	Pa×s	445.49	Calculated Property
η	0.0004317	Pa×s	477.72	Calculated Property
η	0.0003285	Pa×s	509.96	Calculated Property
η	0.0002582	Pa×s	542.19	Calculated Property
η	0.0002085	Pa×s	574.42	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[427.52; 616.03]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39902e+01
Coefficient B			-4.46217e+03
Coefficient C			-1.01876e+02
Temperature range, min.			427.52
Temperature range, max.			616.03
Pvap	1.33	kPa	427.52	Calculated Property
Pvap	3.05	kPa	448.47	Calculated Property
Pvap	6.36	kPa	469.41	Calculated Property
Pvap	12.23	kPa	490.36	Calculated Property
Pvap	22.01	kPa	511.30	Calculated Property
Pvap	37.41	kPa	532.25	Calculated Property
Pvap	60.53	kPa	553.19	Calculated Property
Pvap	93.85	kPa	574.14	Calculated Property
Pvap	140.18	kPa	595.08	Calculated Property
Pvap	202.66	kPa	616.03	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, 1,1'-(1,4-butanediyl)bis-.

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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