Chemical Properties of 1-Chloro-4-(1,1-dimethylethyl)benzene (CAS 3972-56-3)

InChI

InChI=1S/C10H13Cl/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3

InChI Key

XRTANKYQJQXSFP-UHFFFAOYSA-N

Formula

C10H13Cl

SMILES

CC(C)(C)c1ccc(Cl)cc1

Molecular Weight¹

168.66

CAS

3972-56-3

Other Names

• Benzene, 1-chloro-4-(1,1-dimethylethyl)-
• Benzene, 1-tert-butyl-4-chloro-
• p-Chloro-tert-butylbenzene
• 1-tert-Butyl-4-chlorobenzene
• p-tert-Butylchlorobenzene
• 4-Chloro-tert-butylbenzene
• 4-tert-Butyl-chlorobenzene
• 4-tert-butyl-1-chlorobenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_vapH° : Enthalpy of vaporization at standard conditions (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).
• 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	0.3280		Relay (1.0) Calculated Property
ΔfH°gas	-66.19	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-108.00 ± 3.00	kJ/mol	NIST
ΔfusH°	12.09	kJ/mol	Joback Calculated Property
ΔvapH°	54.93	kJ/mol	Relay (1.0) Calculated Property
IE	[8.48; 8.82]	eV
IE	8.56 ± 0.02	eV	NIST
IE	8.48	eV	NIST
IE	8.70	eV	NIST
IE	8.82	eV	NIST
log10WS	-4.85		Relay (1.0) Calculated Property
logPoct/wat	3.637		Crippen Calculated Property
McVol	140.240	ml/mol	McGowan Calculated Property
Pc	2829.33	kPa	Joback Calculated Property
Tboil	[484.20; 488.00]	K
Tboil	484.20	K	NIST
Tboil	485.00 ± 5.00	K	NIST
Tboil	488.00 ± 3.00	K	NIST
Tc	691.97	K	Relay (1.0) Calculated Property
Tfus	278.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.86; 423.41]	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			-3.73900e+01
Coefficient B			9.48060e-01
Coefficient C			-6.76560e-04
Coefficient D			1.89300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.86	J/mol×K	273.00	Calculated Property
Cp,gas	221.72	J/mol×K	353.78	Calculated Property
Cp,gas	262.37	J/mol×K	434.56	Calculated Property
Cp,gas	297.41	J/mol×K	515.33	Calculated Property
Cp,gas	327.44	J/mol×K	596.11	Calculated Property
Cp,gas	353.06	J/mol×K	676.89	Calculated Property
Cp,gas	374.87	J/mol×K	757.67	Calculated Property
Cp,gas	393.47	J/mol×K	838.44	Calculated Property
Cp,gas	409.45	J/mol×K	919.22	Calculated Property
Cp,gas	423.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033165; 0.0002122]	Pa×s	[273.74; 504.31]	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			-1.17221e+01
Coefficient B			1.64606e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			273.74
Temperature range, max.			504.31
η	0.0033165	Pa×s	273.74	Calculated Property
η	0.0019824	Pa×s	299.36	Calculated Property
η	0.0012851	Pa×s	324.98	Calculated Property
η	0.0008876	Pa×s	350.60	Calculated Property
η	0.0006447	Pa×s	376.22	Calculated Property
η	0.0004878	Pa×s	401.83	Calculated Property
η	0.0003816	Pa×s	427.45	Calculated Property
η	0.0003069	Pa×s	453.07	Calculated Property
η	0.0002527	Pa×s	478.69	Calculated Property
η	0.0002122	Pa×s	504.31	Calculated Property

Similar Compounds

Find more compounds similar to 1-Chloro-4-(1,1-dimethylethyl)benzene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
These property values are available through the Cheméo API. A free account gives you an access key.