Chemical Properties of Cyclohexane, 1,1'-(1,2-ethanediyl)bis- (CAS 3321-50-4)

InChI

InChI=1S/C14H26/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h13-14H,1-12H2

InChI Key

IBLVSWYGUFGDMF-UHFFFAOYSA-N

Formula

C14H26

SMILES

C1CCC(CCC2CCCCC2)CC1

Molecular Weight¹

194.36

CAS

3321-50-4

Other Names

• 1,1'-(1,2-Ethanediyl)biscyclohexane
• 1,2-Dicyclohexylethane
• Ethane, 1,2-dicyclohexyl-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_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).
• 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3921		Relay (1.0) Calculated Property
ΔcH°liquid	[-8842.90; -8347.00]	kJ/mol
ΔcH°liquid	-8347.00	kJ/mol	NIST
ΔcH°liquid	-8842.90 ± 8.80	kJ/mol	NIST
ΔfG°	115.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-270.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.69	kJ/mol	Joback Calculated Property
ΔvapH°	68.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	-6.39		Relay (1.0) Calculated Property
logPoct/wat	4.927		Crippen Calculated Property
McVol	186.400	ml/mol	McGowan Calculated Property
Pc	2159.31	kPa	Joback Calculated Property
Inp	[1486.90; 1544.00]
Inp	1498.00		NIST
Inp	1529.00		NIST
Inp	Outlier 1544.00		NIST
Inp	1490.00		NIST
Inp	1507.00		NIST
Inp	1515.00		NIST
Inp	1490.00		NIST
Inp	1496.30		NIST
Inp	1495.00		NIST
Inp	1486.90		NIST
Inp	1496.30		NIST
Inp	1501.00		NIST
Inp	1486.90		NIST
Inp	1496.30		NIST
Inp	1501.00		NIST
Inp	1496.30		NIST
Inp	1495.00		NIST
Tboil	[537.00; 548.00]	K
Tboil	547.53 ± 0.30	K	NIST
Tboil	546.00 ± 5.00	K	NIST
Tboil	544.00 ± 5.00	K	NIST
Tboil	544.00 ± 5.00	K	NIST
Tboil	548.00 ± 5.00	K	NIST
Tboil	Outlier 537.00 ± 8.00	K	NIST
Tc	759.63	K	Relay (1.0) Calculated Property
Tfus	[284.60; 284.70]	K
Tfus	284.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	284.65 ± 0.50	K	NIST
Tfus	284.60 ± 0.30	K	NIST
Tfus	284.60 ± 0.20	K	NIST
Tfus	284.70 ± 1.00	K	NIST
Tfus	284.60 ± 0.30	K	NIST
Tfus	284.60 ± 0.20	K	NIST
Vc	0.689	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[365.60; 505.00]	J/mol×K	[310.00; 480.00]
Cp,liquid	365.60	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	367.80	J/mol×K	313.00	NIST
Cp,liquid	373.80	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	382.00	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	390.20	J/mol×K	340.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	398.40	J/mol×K	350.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	406.60	J/mol×K	360.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	414.80	J/mol×K	370.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	423.00	J/mol×K	380.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	431.20	J/mol×K	390.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	439.40	J/mol×K	400.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	447.60	J/mol×K	410.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	455.80	J/mol×K	420.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	464.00	J/mol×K	430.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	472.20	J/mol×K	440.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	480.40	J/mol×K	450.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	488.60	J/mol×K	460.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	496.80	J/mol×K	470.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	505.00	J/mol×K	480.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔvapH	65.40	kJ/mol	386.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.24; 711.75]	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			-1.41048e+02
Coefficient B			1.57800e+00
Coefficient C			-8.99800e-04
Coefficient D			1.74600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	226.24	J/mol×K	273.00	Calculated Property
Cp,gas	312.33	J/mol×K	353.78	Calculated Property
Cp,gas	389.09	J/mol×K	434.56	Calculated Property
Cp,gas	457.08	J/mol×K	515.33	Calculated Property
Cp,gas	516.86	J/mol×K	596.11	Calculated Property
Cp,gas	568.96	J/mol×K	676.89	Calculated Property
Cp,gas	613.95	J/mol×K	757.67	Calculated Property
Cp,gas	652.38	J/mol×K	838.44	Calculated Property
Cp,gas	684.80	J/mol×K	919.22	Calculated Property
Cp,gas	711.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0054456; 0.0002289]	Pa×s	[284.63; 547.89]	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			-1.18083e+01
Coefficient B			1.87722e+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.			284.63
Temperature range, max.			547.89
η	0.0054456	Pa×s	284.63	Calculated Property
η	0.0029452	Pa×s	313.88	Calculated Property
η	0.0017688	Pa×s	343.13	Calculated Property
η	0.0011509	Pa×s	372.38	Calculated Property
η	0.0007973	Pa×s	401.64	Calculated Property
η	0.0005805	Pa×s	430.89	Calculated Property
η	0.0004401	Pa×s	460.14	Calculated Property
η	0.0003448	Pa×s	489.39	Calculated Property
η	0.0002777	Pa×s	518.64	Calculated Property
η	0.0002289	Pa×s	547.89	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[401.52; 579.99]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40008e+01
Coefficient B			-4.23297e+03
Coefficient C			-9.28410e+01
Temperature range, min.			401.52
Temperature range, max.			579.99
Pvap	1.33	kPa	401.52	Calculated Property
Pvap	3.05	kPa	421.35	Calculated Property
Pvap	6.35	kPa	441.18	Calculated Property
Pvap	12.22	kPa	461.01	Calculated Property
Pvap	22.00	kPa	480.84	Calculated Property
Pvap	37.39	kPa	500.67	Calculated Property
Pvap	60.51	kPa	520.50	Calculated Property
Pvap	93.82	kPa	540.33	Calculated Property
Pvap	140.16	kPa	560.16	Calculated Property
Pvap	202.65	kPa	579.99	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, 1,1'-(1,2-ethanediyl)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
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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