Chemical Properties of Benzene, (1-methylethyl)- (CAS 98-82-8)

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InChI

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI Key

RWGFKTVRMDUZSP-UHFFFAOYSA-N

Formula

C9H12

SMILES

CC(C)c1ccccc1

Molecular Weight¹

120.19

CAS

98-82-8

Other Names

• (1-Methylethyl)benzene
• (1-methylethyl)benzene (cumene)
• (Methylethyl)benzene
• 2-Fenilpropano
• 2-Fenyl-propaan
• 2-Phenylpropane
• Benzene, i-propyl-
• Benzene, isopropyl-
• Cumeen
• Cumene
• Cumol
• Isopropilbenzene
• Isopropylbenzeen
• Isopropylbenzene
• Isopropylbenzol
• NSC 8776
• Propane, 2-phenyl-
• Rcra waste number U055
• UN 1918
• i-Propylbenzene
• iso-propylbenzene (cumene)

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• PAff: Proton affinity (kJ/mol).
• BasG: Gas basicity (kJ/mol).
• Δ_cH°_liquid: Standard liquid 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).
• 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_fH°_liquid: Liquid 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_vapH°: Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH: Enthalpy of vaporization at a given temperature (kJ/mol).
• IE: Ionization energy (eV).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• Δ_fusS: Entropy of fusion at a given temperature (J/mol×K).
• S°_gas: Molar entropy at standard conditions (J/mol×K).
• S°_liquid: Liquid 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).
• T_triple: Triple Point Temperature (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	791.60	kJ/mol	NIST
BasG	763.90	kJ/mol	NIST
ΔcH°liquid	-5215.44 ± 0.96	kJ/mol	NIST
ΔcH°liquid	-5218.60	kJ/mol	NIST
ΔfG°	134.87	kJ/mol	Joback Calculated Property
ΔfH°gas	3.90 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-41.20 ± 1.10	kJ/mol	NIST
ΔfusH°	9.58	kJ/mol	Joback Calculated Property
ΔvapH°	[37.00; 45.15]	kJ/mol
ΔvapH°	45.15	kJ/mol	NIST
ΔvapH°	45.10	kJ/mol	NIST
ΔvapH°	45.10 ± 0.10	kJ/mol	NIST
ΔvapH°	44.00	kJ/mol	NIST
ΔvapH°	45.10	kJ/mol	NIST
ΔvapH°	Outlier 37.00	kJ/mol	NIST
ΔvapH°	45.10	kJ/mol	NIST
ΔvapH°	45.14	kJ/mol	NIST
ΔvapH°	45.10	kJ/mol	NIST
IE	[8.69; 8.98]	eV
IE	8.73 ± 0.02	eV	NIST
IE	8.72	eV	NIST
IE	8.72 ± 0.01	eV	NIST
IE	8.69 ± 0.01	eV	NIST
IE	8.76	eV	NIST
IE	8.71	eV	NIST
IE	8.75	eV	NIST
IE	Outlier 8.98	eV	NIST
logPoct/wat	2.810		Crippen Calculated Property
Pc	[2786.44; 3210.00]	kPa
Pc	3210.00 ± 40.00	kPa	NIST
Pc	3209.00 ± 6.00	kPa	NIST
Pc	2786.44 ± 151.99	kPa	NIST
Pc	3160.00 ± 5.88	kPa	NIST
S°gas	386.53	J/mol×K	NIST
S°liquid	277.57	J/mol×K	NIST
Tboil	[152.40; 428.30]	K
Tboil	425.54 ± 0.15	K	NIST
Tboil	425.54 ± 0.20	K	NIST
Tboil	425.60	K	NIST
Tboil	Outlier 152.40 ± 0.30	K	NIST
Tboil	405.20 ± 0.40	K	NIST
Tboil	408.15 ± 6.00	K	NIST
Tboil	425.55 ± 0.20	K	NIST
Tboil	424.35 ± 0.40	K	NIST
Tboil	425.00 ± 2.00	K	NIST
Tboil	424.00 ± 3.00	K	NIST
Tboil	424.75 ± 0.40	K	NIST
Tboil	425.00 ± 3.00	K	NIST
Tboil	425.60 ± 0.70	K	NIST
Tboil	424.00 ± 3.00	K	NIST
Tboil	425.60 ± 0.30	K	NIST
Tboil	425.60 ± 0.25	K	NIST
Tboil	425.00 ± 2.00	K	NIST
Tboil	425.00 ± 3.00	K	NIST
Tboil	426.00 ± 5.00	K	NIST
Tboil	425.00 ± 2.00	K	NIST
Tboil	425.59 ± 0.30	K	NIST
Tboil	424.00 ± 2.00	K	NIST
Tboil	423.00 ± 2.00	K	NIST
Tboil	424.90 ± 0.70	K	NIST
Tboil	425.00 ± 4.00	K	NIST
Tboil	425.60 ± 0.60	K	NIST
Tboil	425.54 ± 0.03	K	NIST
Tboil	423.00 ± 4.00	K	NIST
Tboil	425.65 ± 2.00	K	NIST
Tboil	425.57 ± 0.20	K	NIST
Tboil	425.45 ± 0.30	K	NIST
Tboil	424.00 ± 4.00	K	NIST
Tboil	425.55 ± 0.30	K	NIST
Tboil	425.45 ± 0.02	K	NIST
Tboil	425.57 ± 0.15	K	NIST
Tboil	424.00 ± 3.00	K	NIST
Tboil	426.00 ± 3.00	K	NIST
Tboil	427.90 ± 0.30	K	NIST
Tboil	425.55 ± 0.07	K	NIST
Tboil	425.00 ± 3.00	K	NIST
Tboil	425.60 ± 0.20	K	NIST
Tboil	425.54 ± 0.06	K	NIST
Tboil	Outlier 273.15 ± 1.50	K	NIST
Tboil	425.45 ± 0.20	K	NIST
Tboil	425.75 ± 0.25	K	NIST
Tboil	426.00 ± 3.00	K	NIST
Tboil	424.15 ± 1.50	K	NIST
Tboil	425.55 ± 0.20	K	NIST
Tboil	425.54 ± 0.06	K	NIST
Tboil	425.53 ± 0.06	K	NIST
Tboil	425.00 ± 3.00	K	NIST
Tboil	425.05 ± 0.50	K	NIST
Tboil	424.00 ± 3.00	K	NIST
Tboil	426.00 ± 4.00	K	NIST
Tboil	425.65 ± 2.00	K	NIST
Tboil	424.00 ± 3.00	K	NIST
Tboil	425.15 ± 0.60	K	NIST
Tboil	425.67 ± 0.20	K	NIST
Tboil	428.30 ± 3.00	K	NIST
Tboil	426.30 ± 1.00	K	NIST
Tboil	426.00 ± 3.00	K	NIST
Tboil	425.00 ± 2.00	K	NIST
Tboil	426.10 ± 0.50	K	NIST
Tboil	426.00 ± 2.00	K	NIST
Tc	[624.55; 635.90]	K
Tc	631.00 ± 0.50	K	NIST
Tc	631.10 ± 0.15	K	NIST
Tc	624.55 ± 2.00	K	NIST
Tc	635.90 ± 4.00	K	NIST
Tfus	[176.47; 177.95]	K
Tfus	177.11 ± 0.30	K	NIST
Tfus	176.69 ± 0.40	K	NIST
Tfus	177.10 ± 0.02	K	NIST
Tfus	177.13 ± 0.07	K	NIST
Tfus	176.47 ± 0.50	K	NIST
Tfus	177.18 ± 0.20	K	NIST
Tfus	Outlier 177.95 ± 0.40	K	NIST
Tfus	176.69 ± 0.20	K	NIST
Tfus	176.95 ± 0.30	K	NIST
Tfus	177.05 ± 0.30	K	NIST
Tfus	176.69 ± 0.15	K	NIST
Tfus	176.90 ± 0.06	K	NIST
Tfus	176.99 ± 0.04	K	NIST
Ttriple	177.13 ± 0.01	K	NIST
Vc	0.425	m3/kg-mol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	214.82	J/mol×K	431.56	Joback Calculated Property
Cp,liquid	[198.70; 215.40]	J/mol×K	[295.96; 302.00]
Cp,liquid	214.40	J/mol×K	295.96	NIST
Cp,liquid	213.00	J/mol×K	298.0	NIST
Cp,liquid	215.40	J/mol×K	298.15	NIST
Cp,liquid	209.41	J/mol×K	299.8	NIST
Cp,liquid	198.70	J/mol×K	302.0	NIST
Cp,liquid	198.70	J/mol×K	302.0	NIST
η	0.0002216	Pa×s	431.56	Joback Calculated Property
ΔfusH	7.32	kJ/mol	177.1	NIST
ΔfusH	7.32	kJ/mol	177.1	NIST
ΔfusH	7.33	kJ/mol	177.13	NIST
ΔvapH	41.90	kJ/mol	384.5	NIST
ΔvapH	42.10	kJ/mol	386.0	NIST
ΔvapH	41.20	kJ/mol	387.5	NIST
ΔfusS	41.37	J/mol×K	177.1	NIST
ΔfusS	41.36	J/mol×K	177.13	NIST

Molecular Descriptors

Joback and Reid Groups
>CH-	1
=C< (ring)	1
-CH3	2
=CH- (ring)	5

Similar Compounds

Find more compounds similar to Benzene, (1-methylethyl)-.

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