Chemical Properties of Benzene, 1-ethyl-4-methyl- (CAS 622-96-8)

InChI

InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

InChI Key

JRLPEMVDPFPYPJ-UHFFFAOYSA-N

Formula

C9H12

SMILES

CCc1ccc(C)cc1

Molecular Weight¹

120.19

CAS

622-96-8

Other Names

• 1,4-Methylethylbenzene
• 1-ethyl-4-methylbenzene
• 1-methyl-4-ethylbenzene
• 4-Ethyltoluene
• 4-Methylethylbenzene
• 4-ethylmethylbenzene
• NSC 74177
• Toluene, p-ethyl-
• benzene, 1-methyl-4-ethyl-
• p-ethylmethylbenzene
• p-ethyltoluene
• p-methylethylbenzene
• para-Ethyltoluene

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (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_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (kJ/mol).
• 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_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).
• NFPA Fire : NFPA Fire Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3220		KDB
ΔcH°liquid	-5206.80 ± 1.30	kJ/mol	NIST
ΔfG°	126.80	kJ/mol	KDB
Δc,grossH	5206.78	kJ/mol	KDB
Δc,netH	4942.685	kJ/mol	KDB
ΔfH°gas	[-3.30; -2.05]	kJ/mol
ΔfH°gas	-2.05	kJ/mol	KDB
ΔfH°gas	-3.30 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-49.90 ± 1.40	kJ/mol	NIST
ΔfusH°	12.72	kJ/mol	Joback Calculated Property
ΔvapH°	[46.50; 46.60]	kJ/mol
ΔvapH°	46.50	kJ/mol	NIST
ΔvapH°	46.60	kJ/mol	NIST
ΔvapH°	46.60	kJ/mol	NIST
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	[-3.11; -3.11]
log10WS	-3.11		Aq. Solubility Prediction
log10WS	-3.11		Estimated Solubility
logPoct/wat	2.557		Crippen Calculated Property
McVol	113.910	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
Pc	[3173.00; 3233.00]	kPa
Pc	3230.00	kPa	KDB
Pc	3230.00 ± 100.00	kPa	NIST
Pc	3233.00 ± 8.00	kPa	NIST
Pc	3173.00 ± 100.00	kPa	NIST
Inp	[147.30; 977.00]
Inp	941.60		NIST
Inp	946.50		NIST
Inp	947.33		NIST
Inp	958.60		NIST
Inp	957.10		NIST
Inp	956.80		NIST
Inp	957.80		NIST
Inp	957.00		NIST
Inp	957.00		NIST
Inp	954.00		NIST
Inp	955.00		NIST
Inp	956.00		NIST
Inp	957.00		NIST
Inp	957.00		NIST
Inp	958.00		NIST
Inp	959.00		NIST
Inp	959.00		NIST
Inp	960.00		NIST
Inp	960.00		NIST
Inp	962.00		NIST
Inp	977.00		NIST
Inp	957.00		NIST
Inp	957.00		NIST
Inp	951.00		NIST
Inp	952.00		NIST
Inp	949.00		NIST
Inp	947.10		NIST
Inp	947.50		NIST
Inp	950.60		NIST
Inp	967.00		NIST
Inp	954.00		NIST
Inp	958.00		NIST
Inp	963.00		NIST
Inp	970.00		NIST
Inp	948.20		NIST
Inp	950.40		NIST
Inp	958.20		NIST
Inp	963.20		NIST
Inp	970.10		NIST
Inp	954.00		NIST
Inp	947.80		NIST
Inp	948.20		NIST
Inp	948.40		NIST
Inp	948.20		NIST
Inp	949.00		NIST
Inp	948.20		NIST
Inp	950.40		NIST
Inp	954.00		NIST
Inp	948.80		NIST
Inp	948.80		NIST
Inp	945.26		NIST
Inp	950.00		NIST
Inp	947.60		NIST
Inp	948.20		NIST
Inp	951.30		NIST
Inp	952.00		NIST
Inp	950.00		NIST
Inp	955.60		NIST
Inp	955.10		NIST
Inp	948.00		NIST
Inp	965.30		NIST
Inp	955.00		NIST
Inp	952.00		NIST
Inp	952.00		NIST
Inp	976.00		NIST
Inp	956.10		NIST
Inp	953.00		NIST
Inp	954.00		NIST
Inp	954.20		NIST
Inp	956.30		NIST
Inp	960.00		NIST
Inp	962.40		NIST
Inp	969.70		NIST
Inp	948.90		NIST
Inp	945.10		NIST
Inp	952.20		NIST
Inp	956.30		NIST
Inp	960.00		NIST
Inp	962.40		NIST
Inp	946.00		NIST
Inp	948.48		NIST
Inp	948.90		NIST
Inp	949.00		NIST
Inp	957.00		NIST
Inp	950.80		NIST
Inp	946.30		NIST
Inp	945.10		NIST
Inp	972.97		NIST
Inp	970.00		NIST
Inp	950.00		NIST
Inp	952.00		NIST
Inp	958.00		NIST
Inp	958.00		NIST
Inp	963.00		NIST
Inp	963.00		NIST
Inp	948.00		NIST
Inp	940.00		NIST
Inp	954.00		NIST
Inp	962.00		NIST
Inp	956.00		NIST
Inp	960.00		NIST
Inp	953.00		NIST
Inp	963.00		NIST
Inp	967.00		NIST
Inp	955.00		NIST
Inp	970.00		NIST
Inp	958.00		NIST
Inp	950.22		NIST
Inp	954.00		NIST
Inp	949.00		NIST
Inp	968.50		NIST
Inp	956.00		NIST
Inp	942.00		NIST
Inp	945.00		NIST
Inp	946.00		NIST
Inp	948.00		NIST
Inp	948.00		NIST
Inp	957.00		NIST
Inp	949.00		NIST
Inp	963.00		NIST
Inp	951.00		NIST
Inp	968.00		NIST
Inp	956.00		NIST
Inp	945.00		NIST
Inp	947.00		NIST
Inp	951.00		NIST
Inp	957.00		NIST
Inp	947.00		NIST
Inp	947.00		NIST
Inp	952.00		NIST
Inp	951.50		NIST
Inp	940.00		NIST
Inp	946.00		NIST
Inp	970.00		NIST
Inp	944.00		NIST
Inp	948.00		NIST
Inp	952.00		NIST
Inp	954.00		NIST
Inp	Outlier 165.60		NIST
Inp	Outlier 148.90		NIST
Inp	Outlier 147.30		NIST
Inp	Outlier 148.30		NIST
Inp	970.00		NIST
Inp	963.00		NIST
Inp	962.00		NIST
Inp	941.60		NIST
Inp	956.80		NIST
Inp	955.00		NIST
Inp	959.00		NIST
Inp	977.00		NIST
Inp	949.00		NIST
Inp	954.00		NIST
Inp	950.40		NIST
Inp	947.80		NIST
Inp	948.20		NIST
Inp	945.26		NIST
Inp	952.00		NIST
I	[1181.00; 1269.00]
I	1200.00		NIST
I	1200.00		NIST
I	1202.00		NIST
I	1223.40		NIST
I	1219.10		NIST
I	1200.80		NIST
I	1216.00		NIST
I	1233.00		NIST
I	1245.70		NIST
I	1216.00		NIST
I	1216.00		NIST
I	1216.00		NIST
I	Outlier 1181.00		NIST
I	1226.00		NIST
I	1227.00		NIST
I	1226.00		NIST
I	1227.00		NIST
I	1235.00		NIST
I	1236.00		NIST
I	1248.00		NIST
I	1261.00		NIST
I	Outlier 1269.00		NIST
I	1225.00		NIST
I	1201.00		NIST
I	1231.00		NIST
I	1261.00		NIST
I	1242.00		NIST
I	1233.00		NIST
I	1201.00		NIST
I	1223.00		NIST
I	1250.00		NIST
I	1208.50		NIST
Tboil	[431.00; 436.00]	K
Tboil	435.20	K	KDB
Tboil	435.20	K	NIST
Tboil	435.15 ± 1.50	K	NIST
Tboil	435.00 ± 3.00	K	NIST
Tboil	436.00 ± 4.00	K	NIST
Tboil	435.00 ± 2.00	K	NIST
Tboil	435.15 ± 0.20	K	NIST
Tboil	434.70 ± 2.00	K	NIST
Tboil	435.10 ± 1.00	K	NIST
Tboil	435.13 ± 0.03	K	NIST
Tboil	435.13 ± 0.10	K	NIST
Tboil	435.09 ± 0.50	K	NIST
Tboil	435.10 ± 0.15	K	NIST
Tboil	435.13 ± 0.15	K	NIST
Tboil	435.21 ± 0.20	K	NIST
Tboil	435.21 ± 0.30	K	NIST
Tboil	435.20 ± 0.15	K	NIST
Tboil	434.00 ± 4.00	K	NIST
Tboil	435.21 ± 0.20	K	NIST
Tboil	435.25 ± 0.30	K	NIST
Tboil	435.09 ± 0.20	K	NIST
Tboil	435.65 ± 0.30	K	NIST
Tboil	435.00 ± 4.00	K	NIST
Tboil	436.00 ± 3.00	K	NIST
Tboil	Outlier 431.00 ± 5.00	K	NIST
Tboil	Outlier 431.15 ± 2.00	K	NIST
Tboil	434.00 ± 4.00	K	NIST
Tboil	435.00 ± 2.00	K	NIST
Tboil	435.00 ± 1.60	K	NIST
Tc	[640.20; 640.23]	K
Tc	640.20	K	KDB
Tc	640.20 ± 1.00	K	NIST
Tc	640.23 ± 0.20	K	NIST
Tc	640.20 ± 1.00	K	NIST
Tfus	[208.99; 217.00]	K
Tfus	210.80	K	KDB
Tfus	211.05	K	Aq. Solubility Prediction
Tfus	210.79 ± 0.10	K	NIST
Tfus	209.08 ± 0.20	K	NIST
Tfus	209.91 ± 0.50	K	NIST
Tfus	209.91 ± 0.60	K	NIST
Tfus	208.99 ± 1.00	K	NIST
Tfus	209.14 ± 0.20	K	NIST
Tfus	210.55 ± 0.40	K	NIST
Tfus	210.78 ± 0.20	K	NIST
Tfus	210.75 ± 0.03	K	NIST
Tfus	210.78 ± 0.02	K	NIST
Tfus	210.80 ± 0.01	K	NIST
Tfus	208.99 ± 0.20	K	NIST
Tfus	Outlier 217.00 ± 4.00	K	NIST
Vc	0.470	m3/kmol	KDB
Zc	0.2851990		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.87; 286.96]	J/mol×K	[436.98; 645.53]
Cp,gas	215.87	J/mol×K	436.98	Joback Calculated Property
Cp,gas	229.41	J/mol×K	471.74	Joback Calculated Property
Cp,gas	242.24	J/mol×K	506.50	Joback Calculated Property
Cp,gas	254.38	J/mol×K	541.26	Joback Calculated Property
Cp,gas	265.87	J/mol×K	576.01	Joback Calculated Property
Cp,gas	276.72	J/mol×K	610.77	Joback Calculated Property
Cp,gas	286.96	J/mol×K	645.53	Joback Calculated Property
η	[0.0002193; 0.0022882]	Pa×s	[230.13; 436.98]
η	0.0022882	Pa×s	230.13	Joback Calculated Property
η	0.0012000	Pa×s	264.61	Joback Calculated Property
η	0.0007303	Pa×s	299.08	Joback Calculated Property
η	0.0004925	Pa×s	333.56	Joback Calculated Property
η	0.0003576	Pa×s	368.03	Joback Calculated Property
η	0.0002742	Pa×s	402.50	Joback Calculated Property
η	0.0002193	Pa×s	436.98	Joback Calculated Property
ΔvapH	43.20	kJ/mol	395.50	NIST
n0	1.49244		298.15	KDB
ρl	[861.00; 861.07]	kg/m3	[293.00; 293.15]
ρl	861.00	kg/m3	293.00	KDB
ρl	861.07	kg/m3	293.15	Isobaric VLE data for 1-methyl-3-ethylbenzene or 1-methyl-4-ethylbenzene + 1,2,4-trimethylbenzene at 20 kPa

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[317.24; 464.68]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42141e+01
Coefficient B			-3.63868e+03
Coefficient C			-5.59640e+01
Temperature range, min.			317.24
Temperature range, max.			464.68
Pvap	1.33	kPa	317.24	Calculated Property
Pvap	3.03	kPa	333.62	Calculated Property
Pvap	6.29	kPa	350.00	Calculated Property
Pvap	12.09	kPa	366.39	Calculated Property
Pvap	21.76	kPa	382.77	Calculated Property
Pvap	37.02	kPa	399.15	Calculated Property
Pvap	60.01	kPa	415.53	Calculated Property
Pvap	93.27	kPa	431.92	Calculated Property
Pvap	139.72	kPa	448.30	Calculated Property
Pvap	202.63	kPa	464.68	Calculated Property
Pvap	[9.31e-05; 3092.79]	kPa	[210.83; 640.15]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.21809e+01
Coefficient B			-8.31456e+03
Coefficient C			-9.76149e+00
Coefficient D			4.68582e-06
Temperature range, min.			210.83
Temperature range, max.			640.15
Pvap	9.31e-05	kPa	210.83	Calculated Property
Pvap	0.02	kPa	258.53	Calculated Property
Pvap	0.66	kPa	306.23	Calculated Property
Pvap	7.28	kPa	353.94	Calculated Property
Pvap	40.84	kPa	401.64	Calculated Property
Pvap	148.72	kPa	449.34	Calculated Property
Pvap	405.28	kPa	497.04	Calculated Property
Pvap	904.81	kPa	544.75	Calculated Property
Pvap	1757.15	kPa	592.45	Calculated Property
Pvap	3092.79	kPa	640.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-ethyl-4-methyl-.

Mixtures

• Benzene, 1-ethyl-4-methyl- + 1,2,4-Trimethylbenzene
• Carbon dioxide + Benzene, 1-ethyl-4-methyl-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Isobaric VLE data for 1-methyl-3-ethylbenzene or 1-methyl-4-ethylbenzene + 1,2,4-trimethylbenzene at 20 kPa
• Binary Diffusion Coefficients of 2-Ethyltoluene, 3-Ethyltoluene, and 4-Ethyltoluene in Supercritical Carbon Dioxide
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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