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-Di-tert-butyltoluene
• 3,5-bis(tert-butyl)toluene
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• 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		NIST
I	[1724.00; 1732.00]
I	1732.00		NIST
I	1724.00		NIST
I	1732.00		NIST
Tboil	517.20	K	NIST
Tc	722.16	K	Relay (1.0) Calculated Property
Tfus	304.30 ± 1.00	K	NIST
Vc	0.753	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[499.24; 603.04]	J/mol×K	[572.78; 789.98]
Cp,gas	499.24	J/mol×K	572.78	Joback Calculated Property
Cp,gas	519.60	J/mol×K	608.98	Joback Calculated Property
Cp,gas	538.63	J/mol×K	645.18	Joback Calculated Property
Cp,gas	556.41	J/mol×K	681.38	Joback Calculated Property
Cp,gas	573.01	J/mol×K	717.58	Joback Calculated Property
Cp,gas	588.53	J/mol×K	753.78	Joback Calculated Property
Cp,gas	603.04	J/mol×K	789.98	Joback Calculated Property
η	[0.0001305; 0.0027496]	Pa×s	[315.11; 572.78]
η	0.0027496	Pa×s	315.11	Joback Calculated Property
η	0.0012201	Pa×s	358.06	Joback Calculated Property
η	0.0006443	Pa×s	401.00	Joback Calculated Property
η	0.0003850	Pa×s	443.94	Joback Calculated Property
η	0.0002519	Pa×s	486.89	Joback Calculated Property
η	0.0001765	Pa×s	529.84	Joback Calculated Property
η	0.0001305	Pa×s	572.78	Joback Calculated Property
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
Pvap	[1.33; 202.63]	kPa	[388.22; 548.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
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

• 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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