Chemical Properties of Benzene, cyclohexyl- (CAS 827-52-1)

InChI

InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

InChI Key

IGARGHRYKHJQSM-UHFFFAOYSA-N

Formula

C12H16

SMILES

c1ccc(C2CCCCC2)cc1

Molecular Weight¹

160.26

CAS

827-52-1

Other Names

• 1,1'-Biphenyl, 1,2,3,4,5,6-hexahydro-
• 1,2,3,4,5,6-HEXAHYDRO-1,1'-BIPHENYL
• Cyclohexane, phenyl-
• PHENYL CYCLOHEXANE
• cyclohexylbenzene
• phenylcyclohexane

• 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_fH°_liquid : Liquid phase 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_p : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	[-6932.22; -6929.60]	kJ/mol
ΔcH°liquid	-6929.60 ± 5.40	kJ/mol	NIST
ΔcH°liquid	-6932.22 ± 0.92	kJ/mol	NIST
ΔfH°gas	[-16.70; -14.20]	kJ/mol
ΔfH°gas	-16.70 ± 1.50	kJ/mol	NIST
ΔfH°gas	-14.20	kJ/mol	NIST
ΔfH°liquid	[-79.10; -76.60]	kJ/mol
ΔfH°liquid	-79.10 ± 5.60	kJ/mol	NIST
ΔfH°liquid	-76.60 ± 1.10	kJ/mol	NIST
ΔfusH°	12.71	kJ/mol	Joback Calculated Property
ΔvapH°	[59.90; 62.40]	kJ/mol
ΔvapH°	59.94	kJ/mol	NIST
ΔvapH°	60.80 ± 0.20	kJ/mol	NIST
ΔvapH°	60.40	kJ/mol	NIST
ΔvapH°	60.00 ± 0.30	kJ/mol	NIST
ΔvapH°	Outlier 62.40	kJ/mol	NIST
ΔvapH°	59.90 ± 0.30	kJ/mol	NIST
IE	8.10	eV	NIST
log10WS	-4.41		Relay (1.0) Calculated Property
logPoct/wat	3.734		Crippen Calculated Property
McVol	145.320	ml/mol	McGowan Calculated Property
Inp	[1289.00; 1357.00]
Inp	1314.00		NIST
Inp	1326.00		NIST
Inp	Outlier 1357.00		NIST
Inp	1300.00		NIST
Inp	1330.00		NIST
Inp	1345.00		NIST
Inp	1300.00		NIST
Inp	1296.00		NIST
Inp	1308.90		NIST
Inp	1317.70		NIST
Inp	1322.90		NIST
Inp	1308.90		NIST
Inp	1317.70		NIST
Inp	1322.90		NIST
Inp	1312.00		NIST
Inp	1302.00		NIST
Inp	1296.00		NIST
Inp	1333.00		NIST
Inp	1302.00		NIST
Inp	1289.00		NIST
Inp	1333.00		NIST
Inp	1302.00		NIST
Inp	1296.00		NIST
Ip	[1643.00; 1662.00]
Ip	1661.00		NIST
Ip	1643.00		NIST
Ip	1660.00		NIST
Ip	1662.00		NIST
Tboil	[508.70; 513.27]	K
Tboil	512.70	K	NIST
Tboil	508.70	K	NIST
Tboil	513.27 ± 0.20	K	NIST
Tboil	513.27 ± 0.50	K	NIST
Tfus	[278.65; 281.00]	K
Tfus	Outlier 278.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	280.50 ± 0.10	K	NIST
Tfus	280.14 ± 0.10	K	NIST
Tfus	280.14 ± 0.50	K	NIST
Tfus	280.19 ± 0.06	K	NIST
Tfus	280.19 ± 0.04	K	NIST
Tfus	280.22 ± 0.02	K	NIST
Tfus	281.00 ± 3.00	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	[258.00; 370.00]	J/mol×K	[198.15; 470.00]
Cp,liquid	263.20	J/mol×K	198.15	NIST
Cp,liquid	258.00	J/mol×K	290.00	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	263.00	J/mol×K	298.15	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	264.00	J/mol×K	300.00	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	270.00	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	277.00	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	283.00	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	289.00	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	295.00	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	302.00	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	308.00	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	314.00	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	320.00	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	326.00	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	333.00	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	339.00	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	345.00	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	351.00	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	358.00	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	364.00	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	370.00	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
ΔfusH	[15.27; 15.30]	kJ/mol	[280.50; 280.50]
ΔfusH	15.27	kJ/mol	280.50	NIST
ΔfusH	15.30	kJ/mol	280.50	NIST
ΔfusH	15.30	kJ/mol	280.50	NIST
ΔvapH	[51.30; 56.40]	kJ/mol	[338.00; 467.00]
ΔvapH	56.40	kJ/mol	338.00	NIST
ΔvapH	51.30	kJ/mol	467.00	NIST
ρl	940.00	kg/m3	293.15	Volume expansion prediction of supercritical CO 2 + crude oil
ΔfusS	54.44	J/mol×K	280.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[164.67; 504.97]	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			-1.07530e+02
Coefficient B			1.18700e+00
Coefficient C			-7.41200e-04
Coefficient D			1.66700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.67	J/mol×K	273.00	Calculated Property
Cp,gas	227.02	J/mol×K	353.78	Calculated Property
Cp,gas	282.00	J/mol×K	434.56	Calculated Property
Cp,gas	330.15	J/mol×K	515.33	Calculated Property
Cp,gas	371.98	J/mol×K	596.11	Calculated Property
Cp,gas	408.03	J/mol×K	676.89	Calculated Property
Cp,gas	438.83	J/mol×K	757.67	Calculated Property
Cp,gas	464.90	J/mol×K	838.44	Calculated Property
Cp,gas	486.77	J/mol×K	919.22	Calculated Property
Cp,gas	504.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031454; 0.0002111]	Pa×s	[280.34; 532.89]	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			-1.14622e+01
Coefficient B			1.59805e+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.			280.34
Temperature range, max.			532.89
η	0.0031454	Pa×s	280.34	Calculated Property
η	0.0018725	Pa×s	308.40	Calculated Property
η	0.0012155	Pa×s	336.46	Calculated Property
η	0.0008432	Pa×s	364.52	Calculated Property
η	0.0006164	Pa×s	392.58	Calculated Property
η	0.0004698	Pa×s	420.65	Calculated Property
η	0.0003705	Pa×s	448.71	Calculated Property
η	0.0003004	Pa×s	476.77	Calculated Property
η	0.0002493	Pa×s	504.83	Calculated Property
η	0.0002111	Pa×s	532.89	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[380.39; 521.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57050e+01
Coefficient B			-4.49734e+03
Coefficient C			-8.86800e+01
Temperature range, min.			380.39
Temperature range, max.			521.39
Pvap	1.33	kPa	380.39	Calculated Property
Pvap	2.93	kPa	396.06	Calculated Property
Pvap	5.95	kPa	411.72	Calculated Property
Pvap	11.33	kPa	427.39	Calculated Property
Pvap	20.37	kPa	443.06	Calculated Property
Pvap	34.86	kPa	458.72	Calculated Property
Pvap	57.12	kPa	474.39	Calculated Property
Pvap	90.04	kPa	490.06	Calculated Property
Pvap	137.16	kPa	505.72	Calculated Property
Pvap	202.67	kPa	521.39	Calculated Property
Pvap	[9.57e-04; 2788.80]	kPa	[280.14; 744.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.08191e+02
Coefficient B			-1.15507e+04
Coefficient C			-1.31757e+01
Coefficient D			4.30979e-06
Coefficient E			0.00000e+00
Temperature range, min.			280.14
Temperature range, max.			744.00
Pvap	9.57e-04	kPa	280.14	Calculated Property
Pvap	0.07	kPa	331.68	Calculated Property
Pvap	1.36	kPa	383.22	Calculated Property
Pvap	11.00	kPa	434.76	Calculated Property
Pvap	51.54	kPa	486.30	Calculated Property
Pvap	167.12	kPa	537.84	Calculated Property
Pvap	420.49	kPa	589.38	Calculated Property
Pvap	885.49	kPa	640.92	Calculated Property
Pvap	1643.58	kPa	692.46	Calculated Property
Pvap	2788.80	kPa	744.00	Calculated Property
Pvap	[0.13; 101.15]	kPa	[340.70; 513.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60768e+01
Coefficient B			-5.38763e+03
Coefficient C			-4.28810e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			340.70
Temperature range, max.			513.00
Pvap	0.13	kPa	340.70	Calculated Property
Pvap	0.40	kPa	359.84	Calculated Property
Pvap	1.05	kPa	378.99	Calculated Property
Pvap	2.49	kPa	398.13	Calculated Property
Pvap	5.40	kPa	417.28	Calculated Property
Pvap	10.88	kPa	436.42	Calculated Property
Pvap	20.53	kPa	455.57	Calculated Property
Pvap	36.62	kPa	474.71	Calculated Property
Pvap	62.19	kPa	493.86	Calculated Property
Pvap	101.15	kPa	513.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, cyclohexyl-.

Sources

• KDB Vapor Pressure Data
• 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)
• 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
• Crippen Method
• Volume expansion prediction of supercritical CO 2 + crude oil
• Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K
• Joback Method
• KDB
• 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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