Chemical Properties of 1,1':2',1''-Tercyclohexane (CAS 2456-43-1)

InChI

InChI=1S/C18H32/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)16-11-5-2-6-12-16/h15-18H,1-14H2

InChI Key

JSVILEFZXZLOES-UHFFFAOYSA-N

Formula

C18H32

SMILES

C1CCC(C2CCCCC2C2CCCCC2)CC1

Molecular Weight¹

248.45

CAS

2456-43-1

Other Names

• 1,1':2',1''-Tercyclohexyl
• 1,2-Dicyclohexylcyclohexane
• 1,2-Tercyclohexyl
• o-Tercyclohexyl

• 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_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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-11147.20	kJ/mol	NIST
ΔfH°gas	-270.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.95	kJ/mol	Joback Calculated Property
ΔvapH°	81.69	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-7.10		Relay (1.0) Calculated Property
logPoct/wat	5.953		Crippen Calculated Property
McVol	231.900	ml/mol	McGowan Calculated Property
Pc	1789.39	kPa	Joback Calculated Property
Tboil	614.99	K	Relay (1.0) Calculated Property
Tc	830.36	K	Relay (1.0) Calculated Property
Tfus	[270.00; 270.00]	K
Tfus	270.00 ± 0.33	K	NIST
Tfus	270.00 ± 0.33	K	NIST

Cheméo can also estimate 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	[422.00; 626.00]	J/mol×K	[310.00; 480.00]
Cp,liquid	422.00	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	424.30	J/mol×K	311.00	NIST
Cp,liquid	427.20	J/mol×K	313.00	NIST
Cp,liquid	434.00	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	446.00	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	458.00	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	470.00	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	482.00	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	494.00	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	506.00	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	518.00	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	530.00	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	542.00	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	554.00	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	566.00	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	578.00	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	590.00	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	602.00	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	614.00	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	626.00	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	72.80	kJ/mol	469.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.24; 909.85]	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			-2.04350e+02
Coefficient B			2.05360e+00
Coefficient C			-1.14300e-03
Coefficient D			2.03600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.24	J/mol×K	273.00	Calculated Property
Cp,gas	388.13	J/mol×K	353.78	Calculated Property
Cp,gas	488.92	J/mol×K	434.56	Calculated Property
Cp,gas	578.26	J/mol×K	515.33	Calculated Property
Cp,gas	656.79	J/mol×K	596.11	Calculated Property
Cp,gas	725.15	J/mol×K	676.89	Calculated Property
Cp,gas	784.00	J/mol×K	757.67	Calculated Property
Cp,gas	833.97	J/mol×K	838.44	Calculated Property
Cp,gas	875.70	J/mol×K	919.22	Calculated Property
Cp,gas	909.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0189828; 0.0002008]	Pa×s	[270.00; 637.60]	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			-1.18547e+01
Coefficient B			2.13044e+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.			270.00
Temperature range, max.			637.60
η	0.0189828	Pa×s	270.00	Calculated Property
η	0.0067311	Pa×s	310.84	Calculated Property
η	0.0030367	Pa×s	351.69	Calculated Property
η	0.0016168	Pa×s	392.53	Calculated Property
η	0.0009694	Pa×s	433.38	Calculated Property
η	0.0006348	Pa×s	474.22	Calculated Property
η	0.0004445	Pa×s	515.06	Calculated Property
η	0.0003280	Pa×s	555.91	Calculated Property
η	0.0002524	Pa×s	596.75	Calculated Property
η	0.0002008	Pa×s	637.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.34; 201.92]	kPa	[453.15; 633.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.68954e+01
Coefficient B			-6.90627e+03
Coefficient C			-3.71390e+01
Temperature range, min.			453.15
Temperature range, max.			633.15
Pvap	1.34	kPa	453.15	Calculated Property
Pvap	2.87	kPa	473.15	Calculated Property
Pvap	5.76	kPa	493.15	Calculated Property
Pvap	10.88	kPa	513.15	Calculated Property
Pvap	19.53	kPa	533.15	Calculated Property
Pvap	33.49	kPa	553.15	Calculated Property
Pvap	55.19	kPa	573.15	Calculated Property
Pvap	87.73	kPa	593.15	Calculated Property
Pvap	135.03	kPa	613.15	Calculated Property
Pvap	201.92	kPa	633.15	Calculated Property

Similar Compounds

Find more compounds similar to 1,1':2',1''-Tercyclohexane.

Sources

• 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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