Chemical Properties of Cyclohexane, (1,1-dimethylethyl)- (CAS 3178-22-1)

InChI

InChI=1S/C10H20/c1-10(2,3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

InChI Key

XTVMZZBLCLWBPM-UHFFFAOYSA-N

Formula

C10H20

SMILES

CC(C)(C)C1CCCCC1

Molecular Weight¹

140.27

CAS

3178-22-1

Other Names

• (1,1-DIMETHYLETHYL)CYCLOHEXANE
• 1,1-dimethylethylcyclohexane
• 1-tert-Butylcyclohexane
• 2-cyclohexyl-2-methylpropane
• Cyclohexane, t-butyl-
• cyclohexane, tert-butyl-
• t-Butylcyclohexane
• tert-butylcyclohexane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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
ω	0.2520		KDB
μ	0.00	debye	KDB
ΔfusH°	6.08	kJ/mol	Joback Calculated Property
ΔvapH°	46.98	kJ/mol	NIST
IE	9.40	eV	Relay (1.0) Calculated Property
logPoct/wat	3.613		Crippen Calculated Property
McVol	140.900	ml/mol	McGowan Calculated Property
Pc	2660.00	kPa	KDB
Inp	[978.10; 1027.10]
Inp	1014.10		NIST
Inp	1027.10		NIST
Inp	1003.00		NIST
Inp	1012.00		NIST
Inp	1021.00		NIST
Inp	1025.00		NIST
Inp	1005.00		NIST
Inp	984.00		NIST
Inp	988.00		NIST
Inp	978.10		NIST
Inp	982.20		NIST
Inp	985.20		NIST
Inp	983.10		NIST
Inp	1014.00		NIST
Inp	1000.00		NIST
Inp	1014.10		NIST
Inp	1025.00		NIST
Inp	1014.00		NIST
I	[1062.00; 1088.00]
I	1062.00		NIST
I	1075.00		NIST
I	1088.00		NIST
Tboil	[440.20; 444.90]	K
Tboil	444.70	K	KDB
Tboil	Outlier 440.20	K	NIST
Tboil	444.70	K	NIST
Tboil	444.70	K	NIST
Tboil	444.74 ± 0.03	K	NIST
Tboil	444.90 ± 0.50	K	NIST
Tboil	444.69 ± 0.20	K	NIST
Tc	[646.90; 659.00]	K
Tc	646.90	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc	652.00	K	Gas-Liquid Critical Temperatures of Some Alkenes, Amines, and Cyclic Hydrocarbons
Tc	659.00	K	KDB
Tc	659.00	K	NIST
Tfus	[231.95; 232.00]	K
Tfus	232.00	K	KDB
Tfus	231.95 ± 0.20	K	NIST

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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,gas	[301.81; 412.31]	J/mol×K	[444.52; 654.72]
Cp,gas	301.81	J/mol×K	444.52	Joback Calculated Property
Cp,gas	323.14	J/mol×K	479.55	Joback Calculated Property
Cp,gas	343.23	J/mol×K	514.59	Joback Calculated Property
Cp,gas	362.15	J/mol×K	549.62	Joback Calculated Property
Cp,gas	379.94	J/mol×K	584.66	Joback Calculated Property
Cp,gas	396.64	J/mol×K	619.69	Joback Calculated Property
Cp,gas	412.31	J/mol×K	654.72	Joback Calculated Property
Cp,liquid	[264.80; 350.30]	J/mol×K	[313.00; 420.00]
Cp,liquid	264.80	J/mol×K	313.00	NIST
Cp,liquid	269.70	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	277.80	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	285.80	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	293.90	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	301.90	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	310.00	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	318.10	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	326.10	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	334.20	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	342.20	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	350.30	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
η	[0.0002719; 0.0145506]	Pa×s	[212.26; 444.52]
η	0.0145506	Pa×s	212.26	Joback Calculated Property
η	0.0044939	Pa×s	250.97	Joback Calculated Property
η	0.0019000	Pa×s	289.68	Joback Calculated Property
η	0.0009840	Pa×s	328.39	Joback Calculated Property
η	0.0005855	Pa×s	367.10	Joback Calculated Property
η	0.0003846	Pa×s	405.81	Joback Calculated Property
η	0.0002719	Pa×s	444.52	Joback Calculated Property
ΔvapH	[37.01; 45.00]	kJ/mol	[328.00; 444.70]
ΔvapH	45.00 ± 0.10	kJ/mol	328.00	NIST
ΔvapH	44.00 ± 0.10	kJ/mol	343.00	NIST
ΔvapH	43.00 ± 0.10	kJ/mol	358.00	NIST
ΔvapH	42.40 ± 0.10	kJ/mol	368.00	NIST
ΔvapH	42.90	kJ/mol	400.50	NIST
ΔvapH	37.01	kJ/mol	444.70	NIST
ρl	813.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[321.45; 476.05]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.32339e+01
Coefficient B			-3.15642e+03
Coefficient C			-7.76360e+01
Temperature range, min.			321.45
Temperature range, max.			476.05
Pvap	1.33	kPa	321.45	Calculated Property
Pvap	3.13	kPa	338.63	Calculated Property
Pvap	6.60	kPa	355.81	Calculated Property
Pvap	12.77	kPa	372.98	Calculated Property
Pvap	22.97	kPa	390.16	Calculated Property
Pvap	38.87	kPa	407.34	Calculated Property
Pvap	62.45	kPa	424.52	Calculated Property
Pvap	95.95	kPa	441.69	Calculated Property
Pvap	141.80	kPa	458.87	Calculated Property
Pvap	202.63	kPa	476.05	Calculated Property
Pvap	[0.05; 2616.37]	kPa	[273.15; 659.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.63471e+01
Coefficient B			-8.58272e+03
Coefficient C			-1.03859e+01
Coefficient D			4.50963e-06
Temperature range, min.			273.15
Temperature range, max.			659.00
Pvap	0.05	kPa	273.15	Calculated Property
Pvap	0.87	kPa	316.02	Calculated Property
Pvap	6.77	kPa	358.89	Calculated Property
Pvap	31.18	kPa	401.77	Calculated Property
Pvap	100.51	kPa	444.64	Calculated Property
Pvap	252.65	kPa	487.51	Calculated Property
Pvap	531.90	kPa	530.38	Calculated Property
Pvap	985.09	kPa	573.26	Calculated Property
Pvap	1661.41	kPa	616.13	Calculated Property
Pvap	2616.37	kPa	659.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexane, (1,1-dimethylethyl)-.

Mixtures

• 9H-Fluoren-9-one + Cyclohexane, (1,1-dimethylethyl)-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solubility of 9-fluorenone, thianthrene and xanthene in organic solvents
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Gas-Liquid Critical Temperatures of Some Alkenes, Amines, and Cyclic Hydrocarbons
• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.