Chemical Properties of Risocaine (CAS 94-12-2)

InChI

InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3

InChI Key

NBFQYHKHPBMJJV-UHFFFAOYSA-N

Formula

C10H13NO2

SMILES

CCCOC(=O)c1ccc(N)cc1

Molecular Weight¹

179.22

CAS

94-12-2

Other Names

• 4-(Propoxycarbonyl)aniline
• Benzoic acid, 4-amino-, propyl ester
• Benzoic acid, p-amino-, propyl ester
• Keloform P
• NSC-23516
• Propaesin
• Propazyl
• Propesin
• Propesine
• Propyl 4-aminobenzoate
• Propyl-p-amino benzoate
• Propylcain
• Raythesin
• n-Propyl p-aminobenzoate
• n-Propyl-4-aminobenzoate
• p-Aminobenzoic acid, propyl ester
• propyl-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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.6596		Relay (1.0) Calculated Property
ΔfH°gas	-333.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.87	kJ/mol	Joback Calculated Property
ΔvapH°	75.51	kJ/mol	Relay (1.0) Calculated Property
IE	7.97	eV	Relay (1.0) Calculated Property
log10WS	[-2.45; -2.33]
log10WS	-2.33		Aq. Solubility Prediction
log10WS	-2.45		Estimated Solubility
logPoct/wat	1.836		Crippen Calculated Property
McVol	145.420	ml/mol	McGowan Calculated Property
Pc	3086.42	kPa	Joback Calculated Property
Inp	[1659.00; 1731.00]
Inp	1731.00		NIST
Inp	1659.00		NIST
Inp	1670.00		NIST
Inp	1659.00		NIST
Tboil	577.02	K	Relay (1.0) Calculated Property
Tc	757.97	K	Relay (1.0) Calculated Property
Tfus	[345.80; 347.65]	K
Tfus	347.65	K	Aq. Solubility Prediction
Tfus	345.80 ± 0.50	K	NIST
Tfus	347.00 ± 0.50	K	NIST
Tfus	346.00 ± 0.50	K	NIST
Tfus	346.00 ± 1.00	K	NIST
Vc	0.524	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	[353.70; 421.43]	J/mol×K	[590.81; 810.75]
Cp,gas	353.70	J/mol×K	590.81	Joback Calculated Property
Cp,gas	367.05	J/mol×K	627.47	Joback Calculated Property
Cp,gas	379.55	J/mol×K	664.12	Joback Calculated Property
Cp,gas	391.22	J/mol×K	700.78	Joback Calculated Property
Cp,gas	402.08	J/mol×K	737.44	Joback Calculated Property
Cp,gas	412.14	J/mol×K	774.10	Joback Calculated Property
Cp,gas	421.43	J/mol×K	810.75	Joback Calculated Property
ΔfusH	[20.54; 20.54]	kJ/mol	[347.10; 347.10]
ΔfusH	20.54	kJ/mol	347.10	NIST
ΔfusH	20.54	kJ/mol	347.10	NIST
ΔfusS	64.61	J/mol×K	347.10	NIST

Similar Compounds

Find more compounds similar to Risocaine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
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