Chemical Properties of isobutyl hydrogen phthalate (CAS 30833-53-5)

InChI

InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)

InChI Key

RZJSUWQGFCHNFS-UHFFFAOYSA-N

Formula

C12H14O4

SMILES

CC(C)COC(=O)c1ccccc1C(=O)O

Molecular Weight¹

222.24

CAS

30833-53-5

Other Names

• 2-(Isobutoxycarbonyl)benzoic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : 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).
• 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).
• I_np : Non-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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8405		Relay (1.0) Calculated Property
ΔfH°gas	-701.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.48	kJ/mol	Joback Calculated Property
ΔvapH°	93.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-2.97		Relay (1.0) Calculated Property
logPoct/wat	2.198		Crippen Calculated Property
McVol	171.060	ml/mol	McGowan Calculated Property
Pc	2624.46	kPa	Joback Calculated Property
Inp	[1771.00; 1771.00]
Inp	1771.00		NIST
Inp	1771.00		NIST
Tboil	585.09	K	Relay (1.0) Calculated Property
Tc	811.27	K	Relay (1.0) Calculated Property
Tfus	362.56	K	Relay (1.0) Calculated Property
Vc	0.628	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[234.99; 536.28]	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			7.01000e-01
Coefficient B			1.00734e+00
Coefficient C			-5.74360e-04
Coefficient D			1.02600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	234.99	J/mol×K	273.00	Calculated Property
Cp,gas	289.73	J/mol×K	353.78	Calculated Property
Cp,gas	338.40	J/mol×K	434.56	Calculated Property
Cp,gas	381.33	J/mol×K	515.33	Calculated Property
Cp,gas	418.82	J/mol×K	596.11	Calculated Property
Cp,gas	451.22	J/mol×K	676.89	Calculated Property
Cp,gas	478.84	J/mol×K	757.67	Calculated Property
Cp,gas	502.01	J/mol×K	838.44	Calculated Property
Cp,gas	521.04	J/mol×K	919.22	Calculated Property
Cp,gas	536.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009300; 0.0001590]	Pa×s	[451.87; 649.94]	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			-1.27762e+01
Coefficient B			2.61900e+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.			451.87
Temperature range, max.			649.94
η	0.0009300	Pa×s	451.87	Calculated Property
η	0.0007105	Pa×s	473.88	Calculated Property
η	0.0005560	Pa×s	495.89	Calculated Property
η	0.0004442	Pa×s	517.89	Calculated Property
η	0.0003615	Pa×s	539.90	Calculated Property
η	0.0002989	Pa×s	561.91	Calculated Property
η	0.0002508	Pa×s	583.92	Calculated Property
η	0.0002131	Pa×s	605.93	Calculated Property
η	0.0001831	Pa×s	627.94	Calculated Property
η	0.0001590	Pa×s	649.94	Calculated Property

Similar Compounds

Find more compounds similar to isobutyl hydrogen phthalate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.