Chemical Properties of Benzene, hexamethyl- (CAS 87-85-4)

InChI

InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3

InChI Key

YUWFEBAXEOLKSG-UHFFFAOYSA-N

Formula

C12H18

SMILES

Cc1c(C)c(C)c(C)c(C)c1C

Molecular Weight¹

162.27

CAS

87-85-4

Other Names

• 1,2,3,4,5,6-Hexamethylbenzene
• Hexamethylbenzene
• Mellitene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• EA : Electron affinity (eV).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• γ : Surface Tension (N/m).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3960		KDB
PAff	860.60	kJ/mol	NIST
BasG	836.00	kJ/mol	NIST
ΔcH°liquid	-7134.60 ± 7.10	kJ/mol	NIST
ΔcH°solid	[-7132.20; -7113.20]	kJ/mol
ΔcH°solid	-7132.20 ± 1.90	kJ/mol	NIST
ΔcH°solid	-7113.20 ± 5.20	kJ/mol	NIST
ΔcH°solid	-7131.30 ± 3.00	kJ/mol	NIST
EA	0.12 ± 0.02	eV	NIST
ΔfH°gas	[-78.30; -77.40]	kJ/mol
ΔfH°gas	-77.40 ± 2.50	kJ/mol	NIST
ΔfH°gas	-78.30	kJ/mol	NIST
ΔfH°liquid	-142.00	kJ/mol	NIST
ΔfH°solid	[-163.30; -162.40]	kJ/mol
ΔfH°solid	-162.40 ± 2.50	kJ/mol	NIST
ΔfH°solid	-163.30 ± 3.10	kJ/mol	NIST
ΔfusH°	18.93	kJ/mol	Joback Calculated Property
ΔsubH°	[74.89; 86.10]	kJ/mol
ΔsubH°	81.41 ± 0.11	kJ/mol	NIST
ΔsubH°	81.40 ± 0.10	kJ/mol	NIST
ΔsubH°	85.00 ± 0.20	kJ/mol	NIST
ΔsubH°	85.00	kJ/mol	NIST
ΔsubH°	85.00 ± 0.20	kJ/mol	NIST
ΔsubH°	Outlier 74.89 ± 0.63	kJ/mol	NIST
ΔsubH°	86.10	kJ/mol	NIST
ΔvapH°	68.60	kJ/mol	NIST
IE	[7.80; 7.95]	eV
IE	7.85 ± 0.01	eV	NIST
IE	7.85	eV	NIST
IE	7.87	eV	NIST
IE	7.85 ± 0.02	eV	NIST
IE	7.85	eV	NIST
IE	7.80	eV	NIST
IE	Outlier 7.95	eV	NIST
IE	7.85	eV	NIST
IE	7.90	eV	NIST
log10WS	[-5.23; -5.23]
log10WS	-5.23		Aq. Solubility Prediction
log10WS	-5.23		Estimated Solubility
logPoct/wat	3.537		Crippen Calculated Property
McVol	156.180	ml/mol	McGowan Calculated Property
Pc	2240.00	kPa	KDB
Inp	[1415.00; 1452.40]
Inp	1452.40		NIST
Inp	1416.00		NIST
Inp	1428.00		NIST
Inp	1442.00		NIST
Inp	1415.60		NIST
Inp	1428.20		NIST
Inp	1441.60		NIST
Inp	1415.00		NIST
Inp	1431.00		NIST
Inp	1437.00		NIST
Inp	1431.00		NIST
Inp	1437.00		NIST
Inp	1431.00		NIST
Inp	1452.40		NIST
Inp	1428.20		NIST
I	[1778.00; 1778.00]
I	1778.00		NIST
I	1778.00		NIST
S°solid,1 bar	[302.81; 309.60]	J/mol×K
S°solid,1 bar	302.81	J/mol×K	NIST
S°solid,1 bar	306.31	J/mol×K	NIST
S°solid,1 bar	309.60	J/mol×K	NIST
Tboil	[536.60; 538.20]	K
Tboil	536.60	K	KDB
Tboil	538.20	K	NIST
Tboil	536.85 ± 0.60	K	NIST
Tc	[751.15; 758.00]	K
Tc	758.00	K	KDB
Tc	758.00 ± 1.00	K	NIST
Tc	758.00 ± 2.00	K	NIST
Tc	751.15 ± 10.00	K	NIST
Tfus	[434.65; 440.80]	K
Tfus	439.60	K	KDB
Tfus	438.55	K	Aq. Solubility Prediction
Tfus	438.90 ± 0.01	K	NIST
Tfus	Outlier 434.65 ± 3.00	K	NIST
Tfus	440.80 ± 3.00	K	NIST
Tfus	439.40 ± 1.00	K	NIST
Tfus	438.70 ± 0.30	K	NIST
Tfus	439.75 ± 1.00	K	NIST
Tfus	438.50 ± 0.50	K	NIST
Tfus	438.70 ± 1.50	K	NIST
Tfus	438.70 ± 0.20	K	NIST
Tfus	438.70 ± 1.00	K	NIST
Tfus	Outlier 435.15 ± 2.00	K	NIST
Tfus	437.95 ± 0.15	K	NIST
Tfus	438.15 ± 3.00	K	NIST
Vc	0.600	m3/kmol	KDB
Zc	0.2130740		KDB

Cheméo can also estimate Standard Gibbs free energy of formation 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
Cp,gas	[347.99; 429.63]	J/mol×K	[525.74; 730.80]
Cp,gas	347.99	J/mol×K	525.74	Joback Calculated Property
Cp,gas	363.15	J/mol×K	559.92	Joback Calculated Property
Cp,gas	377.68	J/mol×K	594.09	Joback Calculated Property
Cp,gas	391.58	J/mol×K	628.27	Joback Calculated Property
Cp,gas	404.87	J/mol×K	662.45	Joback Calculated Property
Cp,gas	417.55	J/mol×K	696.63	Joback Calculated Property
Cp,gas	429.63	J/mol×K	730.80	Joback Calculated Property
Cp,liquid	[370.70; 396.00]	J/mol×K	[440.00; 470.00]
Cp,liquid	375.00	J/mol×K	440.00	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	382.00	J/mol×K	450.00	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	370.70	J/mol×K	455.00	NIST
Cp,liquid	389.00	J/mol×K	460.00	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	396.00	J/mol×K	470.00	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,solid	[243.40; 258.50]	J/mol×K	[293.81; 303.00]
Cp,solid	256.10	J/mol×K	293.81	NIST
Cp,solid	254.80	J/mol×K	294.60	NIST
Cp,solid	243.40	J/mol×K	298.15	NIST
Cp,solid	245.64	J/mol×K	298.15	NIST
Cp,solid	252.11	J/mol×K	300.00	NIST
Cp,solid	258.50	J/mol×K	303.00	NIST
η	[0.0001771; 0.0008438]	Pa×s	[314.02; 525.74]
η	0.0008438	Pa×s	314.02	Joback Calculated Property
η	0.0005703	Pa×s	349.31	Joback Calculated Property
η	0.0004142	Pa×s	384.59	Joback Calculated Property
η	0.0003175	Pa×s	419.88	Joback Calculated Property
η	0.0002536	Pa×s	455.17	Joback Calculated Property
η	0.0002092	Pa×s	490.45	Joback Calculated Property
η	0.0001771	Pa×s	525.74	Joback Calculated Property
ΔfusH	[1.76; 20.63]	kJ/mol	[383.70; 438.70]
ΔfusH	1.76	kJ/mol	383.70	NIST
ΔfusH	20.63	kJ/mol	438.70	NIST
ΔfusH	20.63	kJ/mol	438.70	NIST
ΔsubH	[83.20; 85.20]	kJ/mol	[320.50; 339.00]
ΔsubH	85.20	kJ/mol	320.50	NIST
ΔsubH	83.20	kJ/mol	339.00	NIST
ΔvapH	[56.80; 68.56]	kJ/mol	[298.00; 490.00]
ΔvapH	68.56	kJ/mol	298.00	Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
ΔvapH	56.80	kJ/mol	490.00	NIST
ΔfusS	[4.58; 47.02]	J/mol×K	[383.70; 438.70]
ΔfusS	4.58	J/mol×K	383.70	NIST
ΔfusS	47.02	J/mol×K	438.70	NIST
γ	0.02	N/m	453.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[402.19; 569.83]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45324e+01
Coefficient B			-4.38305e+03
Coefficient C			-9.44990e+01
Temperature range, min.			402.19
Temperature range, max.			569.83
Pvap	1.33	kPa	402.19	Calculated Property
Pvap	3.01	kPa	420.82	Calculated Property
Pvap	6.21	kPa	439.44	Calculated Property
Pvap	11.90	kPa	458.07	Calculated Property
Pvap	21.42	kPa	476.70	Calculated Property
Pvap	36.50	kPa	495.32	Calculated Property
Pvap	59.32	kPa	513.95	Calculated Property
Pvap	92.51	kPa	532.58	Calculated Property
Pvap	139.12	kPa	551.20	Calculated Property
Pvap	202.64	kPa	569.83	Calculated Property
Pvap	[2.04e-04; 2256.68]	kPa	[302.15; 758.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			3.32512e+02
Coefficient B			-2.47005e+04
Coefficient C			-4.56974e+01
Coefficient D			1.87990e-05
Temperature range, min.			302.15
Temperature range, max.			758.00
Pvap	2.04e-04	kPa	302.15	Calculated Property
Pvap	0.04	kPa	352.80	Calculated Property
Pvap	1.18	kPa	403.45	Calculated Property
Pvap	11.05	kPa	454.10	Calculated Property
Pvap	51.51	kPa	504.75	Calculated Property
Pvap	155.10	kPa	555.40	Calculated Property
Pvap	357.30	kPa	606.05	Calculated Property
Pvap	703.80	kPa	656.70	Calculated Property
Pvap	1278.40	kPa	707.35	Calculated Property
Pvap	2256.68	kPa	758.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, hexamethyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K
• Enthalpies of Vaporization and Vapor Pressures of Some Deuterated Hydrocarbons. Liquid-Vapor Pressure Isotope Effects
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• 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

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