Chemical Properties of 3,5-Di-tert-butylbenzoic acid (CAS 16225-26-6)

InChI

InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)

InChI Key

NCTSLPBQVXUAHR-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1

Molecular Weight¹

234.33

CAS

16225-26-6

Other Names

• 3,5-bis(tert-butyl)benzoic acid
• Benzoic acid, 3,5-bis(1,1-dimethylethyl)-

• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[584.75; 659.21]	J/mol×K	[718.83; 927.74]
Cp,gas	584.75	J/mol×K	718.83	Joback Calculated Property
Cp,gas	599.31	J/mol×K	753.65	Joback Calculated Property
Cp,gas	612.91	J/mol×K	788.47	Joback Calculated Property
Cp,gas	625.63	J/mol×K	823.28	Joback Calculated Property
Cp,gas	637.54	J/mol×K	858.10	Joback Calculated Property
Cp,gas	648.71	J/mol×K	892.92	Joback Calculated Property
Cp,gas	659.21	J/mol×K	927.74	Joback Calculated Property
η	[0.0000271; 0.0013696]	Pa×s	[425.86; 718.83]
η	0.0013696	Pa×s	425.86	Joback Calculated Property
η	0.0005087	Pa×s	474.69	Joback Calculated Property
η	0.0002273	Pa×s	523.52	Joback Calculated Property
η	0.0001165	Pa×s	572.35	Joback Calculated Property
η	0.0000663	Pa×s	621.17	Joback Calculated Property
η	0.0000410	Pa×s	670.00	Joback Calculated Property
η	0.0000271	Pa×s	718.83	Joback Calculated Property
ΔsubH	[108.40; 108.40]	kJ/mol	[348.00; 348.00]
ΔsubH	108.40 ± 4.20	kJ/mol	348.00	NIST
ΔsubH	108.40 ± 0.50	kJ/mol	348.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[441.61; 687.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.22933e+01
Coefficient B			-4.10588e+03
Coefficient C			-9.96100e+01
Temperature range, min.			441.61
Temperature range, max.			687.70
Pvap	1.33	kPa	441.61	Calculated Property
Pvap	3.24	kPa	468.95	Calculated Property
Pvap	6.98	kPa	496.30	Calculated Property
Pvap	13.60	kPa	523.64	Calculated Property
Pvap	24.46	kPa	550.98	Calculated Property
Pvap	41.12	kPa	578.33	Calculated Property
Pvap	65.36	kPa	605.67	Calculated Property
Pvap	99.06	kPa	633.01	Calculated Property
Pvap	144.19	kPa	660.36	Calculated Property
Pvap	202.66	kPa	687.70	Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Di-tert-butylbenzoic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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