Chemical Properties of Benzene, 1,3-bis(1,1-dimethylethyl)-5-methyl- (CAS 15181-11-0)

InChI

InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3

InChI Key

WIXDSJRJFDWTNY-UHFFFAOYSA-N

Formula

C15H24

SMILES

Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1

Molecular Weight¹

204.35

CAS

15181-11-0

Other Names

• 1,3-Ditert-butyl-5-methylbenzene
• 1,3-bis(1,1-dimethylethyl)-5-methylbenzene
• 1,3-di-(t-C4H9)-5-CH3-C6H3
• 1,3-di-tert-butyl-5-methylbenzene
• 3,5-bis(tert-butyl)toluene
• 3,5-di-tert-butyltoluene
• Benzene, 1-methyl-3,5-bis-(1,1-dimethylethyl)
• Benzene, 1-methyl-3,5-bis-(tert-butyl)
• toluene, 3,5-di-tert-butyl-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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	0.4440		Relay (1.0) Calculated Property
PAff	853.70	kJ/mol	NIST
BasG	826.00	kJ/mol	NIST
ΔfG°	174.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-147.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.04	kJ/mol	Joback Calculated Property
ΔsubH°	81.80 ± 0.50	kJ/mol	NIST
ΔvapH°	63.30 ± 0.90	kJ/mol	NIST
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	4.590		Crippen Calculated Property
McVol	198.450	ml/mol	McGowan Calculated Property
Pc	1859.51	kPa	Joback Calculated Property
Inp	[1507.00; 1507.00]
Inp	1507.00		NIST
Inp	1507.00		NIST
Ip	[1724.00; 1732.00]
Ip	1732.00		NIST
Ip	1724.00		NIST
Ip	1732.00		NIST
Tboil	517.20	K	NIST
Tc	724.56	K	Relay (1.0) Calculated Property
Tfus	[304.30; 305.15]	K
Tfus	305.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	304.30 ± 1.00	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	82.40 ± 0.50	kJ/mol	288.00	NIST
ΔvapH	61.80 ± 0.90	kJ/mol	323.50	NIST
Pvap	[0.02; 0.44]	kPa	[308.25; 358.15]
Pvap	0.02	kPa	308.25	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.02	kPa	310.65	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.02	kPa	313.35	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.03	kPa	315.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.03	kPa	317.95	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.04	kPa	320.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.05	kPa	323.05	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.06	kPa	325.55	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.07	kPa	327.95	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.08	kPa	330.55	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.10	kPa	333.05	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.11	kPa	335.55	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.13	kPa	338.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.15	kPa	340.65	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.18	kPa	343.05	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.21	kPa	345.55	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.25	kPa	348.10	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.28	kPa	350.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.33	kPa	353.05	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.37	kPa	355.65	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.44	kPa	358.15	Study and prediction of alkylbenzenes vapour pressures

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.61; 671.52]	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			-6.50000e+01
Coefficient B			1.48264e+00
Coefficient C			-1.03292e-03
Coefficient D			2.86800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	268.61	J/mol×K	273.00	Calculated Property
Cp,gas	342.95	J/mol×K	353.78	Calculated Property
Cp,gas	407.77	J/mol×K	434.56	Calculated Property
Cp,gas	463.99	J/mol×K	515.33	Calculated Property
Cp,gas	512.52	J/mol×K	596.11	Calculated Property
Cp,gas	554.27	J/mol×K	676.89	Calculated Property
Cp,gas	590.13	J/mol×K	757.67	Calculated Property
Cp,gas	621.02	J/mol×K	838.44	Calculated Property
Cp,gas	647.85	J/mol×K	919.22	Calculated Property
Cp,gas	671.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034637; 0.0001489]	Pa×s	[304.73; 553.18]	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			-1.26711e+01
Coefficient B			2.13482e+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.			304.73
Temperature range, max.			553.18
η	0.0034637	Pa×s	304.73	Calculated Property
η	0.0019356	Pa×s	332.33	Calculated Property
η	0.0011826	Pa×s	359.94	Calculated Property
η	0.0007751	Pa×s	387.54	Calculated Property
η	0.0005374	Pa×s	415.15	Calculated Property
η	0.0003900	Pa×s	442.75	Calculated Property
η	0.0002939	Pa×s	470.36	Calculated Property
η	0.0002285	Pa×s	497.97	Calculated Property
η	0.0001824	Pa×s	525.57	Calculated Property
η	0.0001489	Pa×s	553.18	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[388.22; 548.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48062e+01
Coefficient B			-4.40352e+03
Coefficient C			-8.49180e+01
Temperature range, min.			388.22
Temperature range, max.			548.70
Pvap	1.33	kPa	388.22	Calculated Property
Pvap	2.99	kPa	406.05	Calculated Property
Pvap	6.14	kPa	423.88	Calculated Property
Pvap	11.76	kPa	441.71	Calculated Property
Pvap	21.15	kPa	459.54	Calculated Property
Pvap	36.08	kPa	477.38	Calculated Property
Pvap	58.76	kPa	495.21	Calculated Property
Pvap	91.88	kPa	513.04	Calculated Property
Pvap	138.62	kPa	530.87	Calculated Property
Pvap	202.63	kPa	548.70	Calculated Property

Similar Compounds

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

Sources

• 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)
• 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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