Chemical Properties of Benzoic acid, 4-(1-methylethyl)- (CAS 536-66-3)

InChI

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

InChI Key

CKMXAIVXVKGGFM-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(C)c1ccc(C(=O)O)cc1

Molecular Weight¹

164.20

CAS

536-66-3

Other Names

• 4-(1-Methylethyl)benzoic acid
• 4-Isopropylbenzoic acid
• Benzoic acid, p-isopropyl-
• Cumic acid
• Cuminic acid
• p-Isopropylbenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid 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_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_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).
• 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).
• 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	0.6901		Relay (1.0) Calculated Property
ΔcH°solid	-5166.30 ± 1.50	kJ/mol	NIST
ΔfG°	-210.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-382.70 ± 2.00	kJ/mol	NIST
ΔfH°solid	-483.80 ± 2.00	kJ/mol	NIST
ΔfusH°	21.93	kJ/mol	Joback Calculated Property
ΔsubH°	[99.00; 101.10]	kJ/mol
ΔsubH°	101.10 ± 0.30	kJ/mol	NIST
ΔsubH°	101.10	kJ/mol	NIST
ΔsubH°	99.00 ± 0.30	kJ/mol	NIST
ΔvapH°	92.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-3.23		Relay (1.0) Calculated Property
logPoct/wat	2.508		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3210.04	kPa	Joback Calculated Property
Tboil	544.53	K	Relay (1.0) Calculated Property
Tc	775.15	K	Relay (1.0) Calculated Property
Tfus	[390.10; 391.40]	K
Tfus	391.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	390.10 ± 2.00	K	NIST
Vc	0.483	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.22; 424.99]	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			-2.28900e+01
Coefficient B			8.72140e-01
Coefficient C			-5.60160e-04
Coefficient D			1.35900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.22	J/mol×K	273.00	Calculated Property
Cp,gas	221.56	J/mol×K	353.78	Calculated Property
Cp,gas	261.48	J/mol×K	434.56	Calculated Property
Cp,gas	296.39	J/mol×K	515.33	Calculated Property
Cp,gas	326.74	J/mol×K	596.11	Calculated Property
Cp,gas	352.95	J/mol×K	676.89	Calculated Property
Cp,gas	375.45	J/mol×K	757.67	Calculated Property
Cp,gas	394.67	J/mol×K	838.44	Calculated Property
Cp,gas	411.04	J/mol×K	919.22	Calculated Property
Cp,gas	424.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012424; 0.0002239]	Pa×s	[390.75; 581.57]	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			-1.19139e+01
Coefficient B			2.04096e+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.			390.75
Temperature range, max.			581.57
η	0.0012424	Pa×s	390.75	Calculated Property
η	0.0009495	Pa×s	411.95	Calculated Property
η	0.0007451	Pa×s	433.15	Calculated Property
η	0.0005980	Pa×s	454.36	Calculated Property
η	0.0004895	Pa×s	475.56	Calculated Property
η	0.0004075	Pa×s	496.76	Calculated Property
η	0.0003445	Pa×s	517.96	Calculated Property
η	0.0002950	Pa×s	539.16	Calculated Property
η	0.0002556	Pa×s	560.37	Calculated Property
η	0.0002239	Pa×s	581.57	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[411.00; 577.45]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50454e+01
Coefficient B			-4.75954e+03
Coefficient C			-8.84900e+01
Temperature range, min.			411.00
Temperature range, max.			577.45
Pvap	1.33	kPa	411.00	Calculated Property
Pvap	2.97	kPa	429.49	Calculated Property
Pvap	6.09	kPa	447.99	Calculated Property
Pvap	11.63	kPa	466.48	Calculated Property
Pvap	20.93	kPa	484.98	Calculated Property
Pvap	35.74	kPa	503.47	Calculated Property
Pvap	58.29	kPa	521.97	Calculated Property
Pvap	91.36	kPa	540.46	Calculated Property
Pvap	138.21	kPa	558.96	Calculated Property
Pvap	202.63	kPa	577.45	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-(1-methylethyl)-.

Sources

• 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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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