Chemical Properties of Benzene, pentamethyl- (CAS 700-12-9)

InChI

InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

InChI Key

BEZDDPMMPIDMGJ-UHFFFAOYSA-N

Formula

C11H16

SMILES

Cc1cc(C)c(C)c(C)c1C

Molecular Weight¹

148.24

CAS

700-12-9

Other Names

• 1,2,3,4,5-Pentamethylbenzene
• Benzene, 1,2,3,4,5-pentamethyl-
• Pentamethylbenzene

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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_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.
• 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	0.4070		KDB
PAff	850.70	kJ/mol	NIST
BasG	823.50	kJ/mol	NIST
ΔcH°liquid	-6475.60 ± 6.30	kJ/mol	NIST
ΔcH°solid	[-6480.10; -6470.60]	kJ/mol
ΔcH°solid	-6470.60 ± 1.60	kJ/mol	NIST
ΔcH°solid	-6480.10 ± 2.60	kJ/mol	NIST
EA	0.18 ± 0.01	eV	NIST
ΔfG°	115.63	kJ/mol	Joback Calculated Property
ΔfH°gas	[-67.20; -57.70]	kJ/mol
ΔfH°gas	-67.20 ± 2.20	kJ/mol	NIST
ΔfH°gas	-57.70	kJ/mol	NIST
ΔfH°solid	[-144.60; -135.10]	kJ/mol
ΔfH°solid	-144.60 ± 2.20	kJ/mol	NIST
ΔfH°solid	-135.10 ± 2.60	kJ/mol	NIST
ΔfusH°	16.73	kJ/mol	Joback Calculated Property
ΔsubH°	[71.60; 77.40]	kJ/mol
ΔsubH°	71.60 ± 0.10	kJ/mol	NIST
ΔsubH°	71.60 ± 0.10	kJ/mol	NIST
ΔsubH°	77.40 ± 0.40	kJ/mol	NIST
ΔsubH°	77.40	kJ/mol	NIST
ΔsubH°	77.40 ± 0.40	kJ/mol	NIST
ΔvapH°	61.14	kJ/mol	Relay (1.0) Calculated Property
IE	[7.90; 7.92]	eV
IE	7.92	eV	NIST
IE	7.92	eV	NIST
IE	Outlier 7.90	eV	NIST
IE	7.92 ± 0.02	eV	NIST
IE	7.92	eV	NIST
log10WS	[-4.00; -4.00]
log10WS	-4.00		Aq. Solubility Prediction
log10WS	-4.00		Estimated Solubility
logPoct/wat	3.229		Crippen Calculated Property
McVol	142.090	ml/mol	McGowan Calculated Property
Pc	2490.00	kPa	KDB
Inp	[218.10; 1292.60]
Inp	1281.80		NIST
Inp	1292.60		NIST
Inp	1260.00		NIST
Inp	1260.00		NIST
Inp	1260.00		NIST
Inp	1270.00		NIST
Inp	1280.00		NIST
Inp	1253.90		NIST
Inp	1258.60		NIST
Inp	1260.30		NIST
Inp	1270.40		NIST
Inp	1280.50		NIST
Inp	1253.90		NIST
Inp	1258.60		NIST
Inp	1260.00		NIST
Inp	1251.20		NIST
Inp	1261.00		NIST
Inp	1274.15		NIST
Inp	1265.42		NIST
Inp	1265.49		NIST
Inp	1265.00		NIST
Inp	1261.00		NIST
Inp	1249.00		NIST
Inp	1283.00		NIST
Inp	1264.00		NIST
Inp	1287.00		NIST
Inp	1268.00		NIST
Inp	1269.00		NIST
Inp	1290.40		NIST
Inp	1261.00		NIST
Inp	Outlier 218.10		NIST
Inp	1287.00		NIST
Inp	1265.42		NIST
Inp	1281.80		NIST
Inp	1270.00		NIST
Inp	1270.40		NIST
Inp	1251.20		NIST
Ip	[1644.50; 1666.70]
Ip	1644.50		NIST
Ip	1666.70		NIST
Ip	1644.50		NIST
S°solid,1 bar	294.10	J/mol×K	NIST
Tboil	[486.00; 540.00]	K
Tboil	505.10	K	KDB
Tboil	505.20	K	NIST
Tboil	505.15 ± 0.60	K	NIST
Tboil	504.00 ± 2.00	K	NIST
Tboil	503.40 ± 1.50	K	NIST
Tboil	503.15 ± 2.00	K	NIST
Tboil	486.00 ± 6.00	K	NIST
Tboil	503.00 ± 3.00	K	NIST
Tboil	Outlier 540.00 ± 6.00	K	NIST
Tboil	503.00 ± 3.00	K	NIST
Tboil	503.00 ± 3.00	K	NIST
Tc	719.00	K	KDB
Tfus	[323.15; 329.00]	K
Tfus	327.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	327.50	K	KDB
Tfus	327.40	K	Aq. Solubility Prediction
Tfus	326.00 ± 4.00	K	NIST
Tfus	324.50 ± 0.60	K	NIST
Tfus	329.00 ± 2.00	K	NIST
Tfus	327.45 ± 0.30	K	NIST
Tfus	326.90 ± 1.00	K	NIST
Tfus	328.20 ± 0.20	K	NIST
Tfus	326.40 ± 1.50	K	NIST
Tfus	324.15 ± 2.00	K	NIST
Tfus	324.15 ± 2.00	K	NIST
Tfus	326.15 ± 2.00	K	NIST
Tfus	324.65 ± 2.00	K	NIST
Tfus	327.50 ± 0.40	K	NIST
Tfus	327.15 ± 0.15	K	NIST
Tfus	325.15 ± 1.50	K	NIST
Tfus	324.15 ± 3.00	K	NIST
Tfus	326.15 ± 3.00	K	NIST
Tfus	323.15 ± 2.00	K	NIST
Vc	0.543	m3/kmol	KDB
Zc	0.2263780		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[283.00; 320.00]	J/mol×K	[330.00; 470.00]
Cp,liquid	283.00	J/mol×K	330.00	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	286.00	J/mol×K	340.00	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	288.00	J/mol×K	350.00	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	291.00	J/mol×K	360.00	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	293.00	J/mol×K	370.00	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	296.00	J/mol×K	380.00	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	299.00	J/mol×K	390.00	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	301.00	J/mol×K	400.00	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	304.00	J/mol×K	410.00	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	307.00	J/mol×K	420.00	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	309.00	J/mol×K	430.00	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	312.00	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	315.00	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	317.00	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	320.00	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	[210.50; 270.30]	J/mol×K	[283.80; 303.00]
Cp,solid	251.00	J/mol×K	283.80	NIST
Cp,solid	270.30	J/mol×K	298.10	NIST
Cp,solid	210.50	J/mol×K	298.15	NIST
Cp,solid	267.30	J/mol×K	303.00	NIST
ΔfusH	[1.98; 10.67]	kJ/mol	[296.80; 328.20]
ΔfusH	1.98	kJ/mol	296.80	NIST
ΔfusH	10.67	kJ/mol	328.20	NIST
ΔfusH	10.67	kJ/mol	328.20	NIST
ΔfusH	10.67	kJ/mol	328.20	NIST
ΔvapH	57.80	kJ/mol	420.50	NIST
ΔfusS	[6.67; 32.51]	J/mol×K	[296.80; 328.20]
ΔfusS	6.67	J/mol×K	296.80	NIST
ΔfusS	32.50	J/mol×K	328.20	NIST
ΔfusS	32.51	J/mol×K	328.20	NIST
γ	0.02	N/m	373.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.78; 456.14]	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			1.61800e+01
Coefficient B			7.32000e-01
Coefficient C			-3.37640e-04
Coefficient D			4.56000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	191.78	J/mol×K	273.00	Calculated Property
Cp,gas	234.91	J/mol×K	353.78	Calculated Property
Cp,gas	274.26	J/mol×K	434.56	Calculated Property
Cp,gas	309.98	J/mol×K	515.33	Calculated Property
Cp,gas	342.21	J/mol×K	596.11	Calculated Property
Cp,gas	371.11	J/mol×K	676.89	Calculated Property
Cp,gas	396.80	J/mol×K	757.67	Calculated Property
Cp,gas	419.44	J/mol×K	838.44	Calculated Property
Cp,gas	439.17	J/mol×K	919.22	Calculated Property
Cp,gas	456.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006498; 0.0001829]	Pa×s	[326.15; 503.30]	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			-1.09401e+01
Coefficient B			1.17458e+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.			326.15
Temperature range, max.			503.30
η	0.0006498	Pa×s	326.15	Calculated Property
η	0.0005294	Pa×s	345.84	Calculated Property
η	0.0004409	Pa×s	365.52	Calculated Property
η	0.0003741	Pa×s	385.20	Calculated Property
η	0.0003226	Pa×s	404.89	Calculated Property
η	0.0002820	Pa×s	424.57	Calculated Property
η	0.0002495	Pa×s	444.25	Calculated Property
η	0.0002230	Pa×s	463.93	Calculated Property
η	0.0002012	Pa×s	483.62	Calculated Property
η	0.0001829	Pa×s	503.30	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[373.17; 537.28]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43421e+01
Coefficient B			-4.14581e+03
Coefficient C			-7.81920e+01
Temperature range, min.			373.17
Temperature range, max.			537.28
Pvap	1.33	kPa	373.17	Calculated Property
Pvap	3.02	kPa	391.40	Calculated Property
Pvap	6.26	kPa	409.64	Calculated Property
Pvap	12.01	kPa	427.87	Calculated Property
Pvap	21.62	kPa	446.11	Calculated Property
Pvap	36.81	kPa	464.34	Calculated Property
Pvap	59.74	kPa	482.58	Calculated Property
Pvap	92.97	kPa	500.81	Calculated Property
Pvap	139.50	kPa	519.05	Calculated Property
Pvap	202.67	kPa	537.28	Calculated Property
Pvap	[0.18; 224.43]	kPa	[338.15; 543.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.61243e+02
Coefficient B			-1.35972e+04
Coefficient C			-2.13080e+01
Coefficient D			1.14973e-05
Coefficient E			0.00000e+00
Temperature range, min.			338.15
Temperature range, max.			543.00
Pvap	0.18	kPa	338.15	Calculated Property
Pvap	0.66	kPa	360.91	Calculated Property
Pvap	2.05	kPa	383.67	Calculated Property
Pvap	5.37	kPa	406.43	Calculated Property
Pvap	12.34	kPa	429.19	Calculated Property
Pvap	25.49	kPa	451.96	Calculated Property
Pvap	48.25	kPa	474.72	Calculated Property
Pvap	85.06	kPa	497.48	Calculated Property
Pvap	141.49	kPa	520.24	Calculated Property
Pvap	224.43	kPa	543.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, pentamethyl-.

Sources

• KDB Vapor Pressure Data
• 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
• 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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