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 : 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.

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Physical Properties

Property	Value	Unit	Source
Δ_cH°_liquid	[-6932.22; -6929.60]	kJ/mol
Δ_cH°_liquid	-6929.60 ± 5.40	kJ/mol	NIST
Δ_cH°_liquid	-6932.22 ± 0.92	kJ/mol	NIST
Δ_fH°_gas	[-16.70; -14.20]	kJ/mol
Δ_fH°_gas	-16.70 ± 1.50	kJ/mol	NIST
Δ_fH°_gas	-14.20	kJ/mol	NIST
Δ_fH°_liquid	[-79.10; -76.60]	kJ/mol
Δ_fH°_liquid	-79.10 ± 5.60	kJ/mol	NIST
Δ_fH°_liquid	-76.60 ± 1.10	kJ/mol	NIST
Δ_fusH°	12.71	kJ/mol	Joback Calculated Property
Δ_vapH°	[59.90; 62.40]	kJ/mol
Δ_vapH°	59.94	kJ/mol	NIST
Δ_vapH°	60.80 ± 0.20	kJ/mol	NIST
Δ_vapH°	60.40	kJ/mol	NIST
Δ_vapH°	60.00 ± 0.30	kJ/mol	NIST
Δ_vapH°	Outlier 62.40	kJ/mol	NIST
Δ_vapH°	59.90 ± 0.30	kJ/mol	NIST
IE	8.10	eV	NIST
log₁₀WS	-4.41		Relay (1.0) Calculated Property
logP_oct/wat	3.734		Crippen Calculated Property
McVol	145.320	ml/mol	McGowan Calculated Property
I_np	[1289.00; 1357.00]
I_np	1314.00		NIST
I_np	1326.00		NIST
I_np	Outlier 1357.00		NIST
I_np	1300.00		NIST
I_np	1330.00		NIST
I_np	1345.00		NIST
I_np	1300.00		NIST
I_np	1296.00		NIST
I_np	1308.90		NIST
I_np	1317.70		NIST
I_np	1322.90		NIST
I_np	1308.90		NIST
I_np	1317.70		NIST
I_np	1322.90		NIST
I_np	1312.00		NIST
I_np	1302.00		NIST
I_np	1296.00		NIST
I_np	1333.00		NIST
I_np	1302.00		NIST
I_np	1289.00		NIST
I_np	1333.00		NIST
I_np	1302.00		NIST
I_np	1296.00		NIST
I	[1643.00; 1662.00]
I	1661.00		NIST
I	1643.00		NIST
I	1660.00		NIST
I	1662.00		NIST
T_boil	[508.70; 513.27]	K
T_boil	512.70	K	NIST
T_boil	508.70	K	NIST
T_boil	513.27 ± 0.20	K	NIST
T_boil	513.27 ± 0.50	K	NIST
T_fus	[280.14; 281.00]	K
T_fus	280.50 ± 0.10	K	NIST
T_fus	280.14 ± 0.10	K	NIST
T_fus	280.14 ± 0.50	K	NIST
T_fus	280.19 ± 0.06	K	NIST
T_fus	280.19 ± 0.04	K	NIST
T_fus	280.22 ± 0.02	K	NIST
T_fus	Outlier 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
C_p,gas	[332.94; 440.09]	J/mol×K	[520.39; 761.27]

C_p,gas	332.94	J/mol×K	520.39	Joback Calculated Property
C_p,gas	354.30	J/mol×K	560.54	Joback Calculated Property
C_p,gas	374.17	J/mol×K	600.68	Joback Calculated Property
C_p,gas	392.62	J/mol×K	640.83	Joback Calculated Property
C_p,gas	409.72	J/mol×K	680.98	Joback Calculated Property
C_p,gas	425.52	J/mol×K	721.12	Joback Calculated Property
C_p,gas	440.09	J/mol×K	761.27	Joback Calculated Property
C_p,liquid	[258.00; 370.00]	J/mol×K	[198.15; 470.00]

C_p,liquid	263.20	J/mol×K	198.15	NIST
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
C_p,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
η	[0.0002268; 0.0050551]	Pa×s	[258.80; 520.39]

η	0.0050551	Pa×s	258.80	Joback Calculated Property
η	0.0020754	Pa×s	302.40	Joback Calculated Property
η	0.0010663	Pa×s	346.00	Joback Calculated Property
η	0.0006360	Pa×s	389.60	Joback Calculated Property
η	0.0004209	Pa×s	433.19	Joback Calculated Property
η	0.0003004	Pa×s	476.79	Joback Calculated Property
η	0.0002268	Pa×s	520.39	Joback Calculated Property
Δ_fusH	[15.27; 15.30]	kJ/mol	[280.50; 280.50]
Δ_fusH	15.27	kJ/mol	280.50	NIST
Δ_fusH	15.30	kJ/mol	280.50	NIST
Δ_fusH	15.30	kJ/mol	280.50	NIST
Δ_vapH	[51.30; 56.40]	kJ/mol	[338.00; 467.00]
Δ_vapH	56.40	kJ/mol	338.00	NIST
Δ_vapH	51.30	kJ/mol	467.00	NIST
ρ_l	940.00	kg/m³	293.15	Volume expansion prediction of supercritical CO 2 + crude oil
Δ_fusS	54.44	J/mol×K	280.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
T_boilr	400.70	K	4.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
P_vap	[1.33; 202.67]	kPa	[380.39; 521.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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

P_vap	1.33	kPa	380.39	Calculated Property
P_vap	2.93	kPa	396.06	Calculated Property
P_vap	5.95	kPa	411.72	Calculated Property
P_vap	11.33	kPa	427.39	Calculated Property
P_vap	20.37	kPa	443.06	Calculated Property
P_vap	34.86	kPa	458.72	Calculated Property
P_vap	57.12	kPa	474.39	Calculated Property
P_vap	90.04	kPa	490.06	Calculated Property
P_vap	137.16	kPa	505.72	Calculated Property
P_vap	202.67	kPa	521.39	Calculated Property
P_vap	[9.57e-04; 2788.80]	kPa	[280.14; 744.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + Cln(T) + DT^2
Coefficient A			1.08191e+02
Coefficient B			-1.15507e+04
Coefficient C			-1.31757e+01
Coefficient D			4.30979e-06
Temperature range, min.			280.14
Temperature range, max.			744.00

P_vap	9.57e-04	kPa	280.14	Calculated Property
P_vap	0.07	kPa	331.68	Calculated Property
P_vap	1.36	kPa	383.22	Calculated Property
P_vap	11.00	kPa	434.76	Calculated Property
P_vap	51.54	kPa	486.30	Calculated Property
P_vap	167.12	kPa	537.84	Calculated Property
P_vap	420.49	kPa	589.38	Calculated Property
P_vap	885.49	kPa	640.92	Calculated Property
P_vap	1643.58	kPa	692.46	Calculated Property
P_vap	2788.80	kPa	744.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, cyclohexyl-.

Sources

KDB Vapor Pressure Data
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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