Chemical Properties of Benzoic acid, 4-isopropylamino-, isopropyl ester

InChI

InChI=1S/C13H19NO2/c1-9(2)14-12-7-5-11(6-8-12)13(15)16-10(3)4/h5-10,14H,1-4H3

InChI Key

WCFCJMVEBHAUDB-UHFFFAOYSA-N

Formula

C13H19NO2

SMILES

CC(C)Nc1ccc(C(=O)OC(C)C)cc1

Molecular Weight¹

221.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	25.50	kJ/mol	Joback Calculated Property
IE	7.84	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	3.072		Crippen Calculated Property
McVol	187.690	ml/mol	McGowan Calculated Property
Inp	[1798.00; 1798.00]
Inp	1798.00		NIST
Inp	1798.00		NIST
Tboil	553.36	K	Relay (1.0) Calculated Property
Tfus	339.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[492.33; 574.66]	J/mol×K	[636.21; 845.87]
Cp,gas	492.33	J/mol×K	636.21	Joback Calculated Property
Cp,gas	508.49	J/mol×K	671.15	Joback Calculated Property
Cp,gas	523.65	J/mol×K	706.10	Joback Calculated Property
Cp,gas	537.82	J/mol×K	741.04	Joback Calculated Property
Cp,gas	551.02	J/mol×K	775.98	Joback Calculated Property
Cp,gas	563.30	J/mol×K	810.93	Joback Calculated Property
Cp,gas	574.66	J/mol×K	845.87	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-isopropylamino-, isopropyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.