Chemical Properties of propyl 4-hydroxybenzoate (CAS 94-13-3)

InChI

InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

InChI Key

QELSKZZBTMNZEB-UHFFFAOYSA-N

Formula

C10H12O3

SMILES

CCCOC(=O)c1ccc(O)cc1

Molecular Weight¹

180.20

CAS

94-13-3

Other Names

• benzoic acid, 4-hydroxy-, propyl ester
• propyl p-hydroxybenzoate
• propylparaben

• ω : Acentric Factor.
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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	0.6923		Relay (1.0) Calculated Property
ΔfG°	-242.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-501.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.27	kJ/mol	Joback Calculated Property
ΔsubH°	123.70 ± 0.60	kJ/mol	NIST
ΔvapH°	76.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-2.59		Aq. Solubility Prediction
logPoct/wat	1.959		Crippen Calculated Property
McVol	141.310	ml/mol	McGowan Calculated Property
Pc	3664.21	kPa	Joback Calculated Property
Inp	[1567.00; 1620.00]
Inp	1567.00		NIST
Inp	1567.00		NIST
Inp	1567.00		NIST
Inp	1620.00		NIST
Tboil	564.23	K	Relay (1.0) Calculated Property
Tc	754.50	K	Relay (1.0) Calculated Property
Tfus	[369.20; 369.90]	K
Tfus	369.90	K	Aq. Solubility Prediction
Tfus	369.55	K	Ternary phase diagrams of ethyl paraben and propyl paraben in ethanol aqueous solvents
Tfus	369.40	K	Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K
Tfus	369.20 ± 0.50	K	NIST
Vc	0.505	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.48; 412.55]	J/mol×K	[611.79; 835.24]
Cp,gas	350.48	J/mol×K	611.79	Joback Calculated Property
Cp,gas	362.58	J/mol×K	649.03	Joback Calculated Property
Cp,gas	373.90	J/mol×K	686.27	Joback Calculated Property
Cp,gas	384.49	J/mol×K	723.51	Joback Calculated Property
Cp,gas	394.42	J/mol×K	760.76	Joback Calculated Property
Cp,gas	403.75	J/mol×K	798.00	Joback Calculated Property
Cp,gas	412.55	J/mol×K	835.24	Joback Calculated Property
η	[0.0000320; 0.0008548]	Pa×s	[412.76; 611.79]
η	0.0008548	Pa×s	412.76	Joback Calculated Property
η	0.0004034	Pa×s	445.93	Joback Calculated Property
η	0.0002113	Pa×s	479.10	Joback Calculated Property
η	0.0001203	Pa×s	512.27	Joback Calculated Property
η	0.0000734	Pa×s	545.45	Joback Calculated Property
η	0.0000473	Pa×s	578.62	Joback Calculated Property
η	0.0000320	Pa×s	611.79	Joback Calculated Property
ΔfusH	[27.20; 27.99]	kJ/mol	[369.20; 369.30]
ΔfusH	27.99	kJ/mol	369.20	NIST
ΔfusH	27.20	kJ/mol	369.30	NIST

Similar Compounds

Find more compounds similar to propyl 4-hydroxybenzoate.

Mixtures

• Ethanol + propyl 4-hydroxybenzoate + Water
• propyl 4-hydroxybenzoate + Water
• Ethanol + propyl 4-hydroxybenzoate
• propyl 4-hydroxybenzoate + Methyl Alcohol + Water
• propyl 4-hydroxybenzoate + Methyl Alcohol
• Carbon dioxide + propyl 4-hydroxybenzoate
• Carbon dioxide + propyl 4-hydroxybenzoate + Cyclohexane
• Carbon dioxide + Acetone + propyl 4-hydroxybenzoate

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Ternary phase diagrams of ethyl paraben and propyl paraben in ethanol aqueous solvents
• Solubility and preferential solvation of some n-alkyl-parabens in methanol + water mixtures at 298.15 K
• Solubility of Propyl p-hydroxybenzoate in Supercritical Carbon Dioxide with and without Cosolvent
• Joback Method
• Aqueous Solubility Prediction 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.