Chemical Properties of Benzene, 1,3,5-tris(1,1-dimethylethyl)- (CAS 1460-02-2)

InChI

InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3

InChI Key

GUFMBISUSZUUCB-UHFFFAOYSA-N

Formula

C18H30

SMILES

CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1

Molecular Weight¹

246.44

CAS

1460-02-2

Other Names

• 1,3,5-Tri-t-butylbenzene
• 1,3,5-Tris-(1,1-dimethylethyl)benzene
• 1,3,5-tri-tert-butylbenzene
• 1,3,5-tris(tert-butyl)benzene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4976		Relay (1.0) Calculated Property
PAff	848.80	kJ/mol	NIST
BasG	822.30	kJ/mol	NIST
ΔcH°solid	-11049.00 ± 4.00	kJ/mol	NIST
ΔfH°gas	-215.70	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-306.80 ± 2.30	kJ/mol	NIST
ΔfusH°	13.40	kJ/mol	Joback Calculated Property
ΔsubH°	[79.70; 81.20]	kJ/mol
ΔsubH°	81.20 ± 0.30	kJ/mol	NIST
ΔsubH°	79.70 ± 0.40	kJ/mol	NIST
ΔvapH°	69.87	kJ/mol	Relay (1.0) Calculated Property
IE	[8.19; 8.56]	eV
IE	8.56 ± 0.07	eV	NIST
IE	8.19	eV	NIST
IE	8.46	eV	NIST
log10WS	-7.04		Relay (1.0) Calculated Property
logPoct/wat	5.579		Crippen Calculated Property
McVol	240.720	ml/mol	McGowan Calculated Property
Pc	1493.04	kPa	Joback Calculated Property
Tboil	521.20	K	NIST
Tc	757.78	K	Relay (1.0) Calculated Property
Tfus	[345.05; 346.80]	K
Tfus	345.05 ± 0.50	K	NIST
Tfus	346.30 ± 0.50	K	NIST
Tfus	346.80 ± 0.70	K	NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[661.58; 773.94]	J/mol×K	[638.19; 856.65]
Cp,gas	661.58	J/mol×K	638.19	Joback Calculated Property
Cp,gas	683.70	J/mol×K	674.60	Joback Calculated Property
Cp,gas	704.32	J/mol×K	711.01	Joback Calculated Property
Cp,gas	723.53	J/mol×K	747.42	Joback Calculated Property
Cp,gas	741.47	J/mol×K	783.83	Joback Calculated Property
Cp,gas	758.23	J/mol×K	820.24	Joback Calculated Property
Cp,gas	773.94	J/mol×K	856.65	Joback Calculated Property
η	[0.0000787; 0.0023578]	Pa×s	[351.34; 638.19]
η	0.0023578	Pa×s	351.34	Joback Calculated Property
η	0.0009528	Pa×s	399.15	Joback Calculated Property
η	0.0004674	Pa×s	446.96	Joback Calculated Property
η	0.0002631	Pa×s	494.77	Joback Calculated Property
η	0.0001639	Pa×s	542.57	Joback Calculated Property
η	0.0001102	Pa×s	590.38	Joback Calculated Property
η	0.0000787	Pa×s	638.19	Joback Calculated Property
ΔsubH	[79.70; 79.90]	kJ/mol	[294.00; 319.50]
ΔsubH	79.70 ± 0.40	kJ/mol	294.00	NIST
ΔsubH	79.90 ± 0.30	kJ/mol	319.50	NIST
Pvap	[0.13; 0.74]	kPa	[352.15; 382.65]
Pvap	0.13	kPa	352.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.15	kPa	354.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.18	kPa	356.65	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.20	kPa	358.95	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.20	kPa	359.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.23	kPa	361.35	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.24	kPa	362.05	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.26	kPa	363.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.29	kPa	365.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.33	kPa	367.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.38	kPa	370.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.44	kPa	372.65	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.49	kPa	374.95	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.57	kPa	377.35	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.63	kPa	379.55	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.74	kPa	382.65	Study and prediction of alkylbenzenes vapour pressures

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[394.70; 402.00]	K	[1.60; 2.40]
Tboilr	394.70	K	1.60	NIST
Tboilr	402.00 ± 1.00	K	2.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.32; 201.91]	kPa	[391.15; 659.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.10369e+01
Coefficient B			-3.28329e+03
Coefficient C			-8.60570e+01
Temperature range, min.			391.15
Temperature range, max.			659.15
Pvap	1.32	kPa	391.15	Calculated Property
Pvap	3.43	kPa	420.93	Calculated Property
Pvap	7.64	kPa	450.71	Calculated Property
Pvap	15.07	kPa	480.48	Calculated Property
Pvap	27.03	kPa	510.26	Calculated Property
Pvap	44.91	kPa	540.04	Calculated Property
Pvap	70.10	kPa	569.82	Calculated Property
Pvap	103.90	kPa	599.59	Calculated Property
Pvap	147.50	kPa	629.37	Calculated Property
Pvap	201.91	kPa	659.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,3,5-tris(1,1-dimethylethyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Study and prediction of alkylbenzenes vapour pressures
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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