Chemical Properties of butyl 4-aminobenzoate (CAS 94-25-7)

InChI

InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3

InChI Key

IUWVALYLNVXWKX-UHFFFAOYSA-N

Formula

C11H15NO2

SMILES

CCCCOC(=O)c1ccc(N)cc1

Molecular Weight¹

193.24

CAS

94-25-7

Other Names

• Butamben
• butyl p-aminobenzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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).
• 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_boilr : Boiling point at reduced pressure (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	0.7012		Relay (1.0) Calculated Property
ΔfH°gas	-350.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.46	kJ/mol	Joback Calculated Property
ΔvapH°	79.14	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	[-3.13; -3.06]
log10WS	-3.06		Aq. Solubility Prediction
log10WS	-3.08		Estimated Solubility
log10WS	-3.13		Rytting (2005)
logPoct/wat	2.226		Crippen Calculated Property
McVol	159.510	ml/mol	McGowan Calculated Property
Pc	2781.78	kPa	Joback Calculated Property
Inp	[1758.00; 1759.00]
Inp	1759.00		NIST
Inp	1758.00		NIST
Inp	1759.00		NIST
Tboil	586.72	K	Relay (1.0) Calculated Property
Tc	774.18	K	Relay (1.0) Calculated Property
Tfus	[329.00; 331.00]	K
Tfus	330.98	K	Aq. Solubility Prediction
Tfus	331.00 ± 0.50	K	NIST
Tfus	331.00 ± 1.00	K	NIST
Tfus	329.00 ± 0.50	K	NIST
Tfus	329.00 ± 1.00	K	NIST
Vc	0.576	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[401.78; 473.21]	J/mol×K	[613.69; 829.78]
Cp,gas	401.78	J/mol×K	613.69	Joback Calculated Property
Cp,gas	415.84	J/mol×K	649.71	Joback Calculated Property
Cp,gas	429.01	J/mol×K	685.72	Joback Calculated Property
Cp,gas	441.31	J/mol×K	721.74	Joback Calculated Property
Cp,gas	452.77	J/mol×K	757.75	Joback Calculated Property
Cp,gas	463.39	J/mol×K	793.77	Joback Calculated Property
Cp,gas	473.21	J/mol×K	829.78	Joback Calculated Property
ΔfusH	[20.46; 23.90]	kJ/mol	[330.60; 331.10]
ΔfusH	23.90	kJ/mol	330.60	NIST
ΔfusH	20.46	kJ/mol	331.10	NIST
ΔfusH	20.46	kJ/mol	331.10	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[446.70; 447.00]	K	[1.00; 1.00]
Tboilr	446.70	K	1.00	NIST
Tboilr	447.00	K	1.00	NIST

Similar Compounds

Find more compounds similar to butyl 4-aminobenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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.