Chemical Properties of Benzoic acid, 3-hydroxypropyl ester

InChI

InChI=1S/C10H12O3/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2

InChI Key

BZISNWGGPWSXTK-UHFFFAOYSA-N

Formula

C10H12O3

SMILES

O=C(OCCCO)c1ccccc1

Molecular Weight¹

180.20

• 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	0.7714		Relay (1.0) Calculated Property
ΔfH°gas	-459.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.15	kJ/mol	Joback Calculated Property
ΔvapH°	89.38	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	-1.65		Relay (1.0) Calculated Property
logPoct/wat	1.226		Crippen Calculated Property
McVol	141.310	ml/mol	McGowan Calculated Property
Pc	3265.31	kPa	Joback Calculated Property
Inp	[1534.00; 1534.00]
Inp	1534.00		NIST
Inp	1534.00		NIST
Tboil	573.82	K	Relay (1.0) Calculated Property
Tc	783.07	K	Relay (1.0) Calculated Property
Tfus	293.11	K	Relay (1.0) Calculated Property
Vc	0.508	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	[189.20; 443.49]	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			-9.40700e+00
Coefficient B			8.54100e-01
Coefficient C			-4.87200e-04
Coefficient D			8.60000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	189.20	J/mol×K	273.00	Calculated Property
Cp,gas	235.59	J/mol×K	353.78	Calculated Property
Cp,gas	276.80	J/mol×K	434.56	Calculated Property
Cp,gas	313.12	J/mol×K	515.33	Calculated Property
Cp,gas	344.82	J/mol×K	596.11	Calculated Property
Cp,gas	372.17	J/mol×K	676.89	Calculated Property
Cp,gas	395.44	J/mol×K	757.67	Calculated Property
Cp,gas	414.90	J/mol×K	838.44	Calculated Property
Cp,gas	430.83	J/mol×K	919.22	Calculated Property
Cp,gas	443.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0067270; 0.0001033]	Pa×s	[332.03; 561.26]	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			-1.52259e+01
Coefficient B			3.39477e+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.			332.03
Temperature range, max.			561.26
η	0.0067270	Pa×s	332.03	Calculated Property
η	0.0032469	Pa×s	357.50	Calculated Property
η	0.0017266	Pa×s	382.97	Calculated Property
η	0.0009934	Pa×s	408.44	Calculated Property
η	0.0006099	Pa×s	433.91	Calculated Property
η	0.0003952	Pa×s	459.38	Calculated Property
η	0.0002681	Pa×s	484.85	Calculated Property
η	0.0001890	Pa×s	510.32	Calculated Property
η	0.0001378	Pa×s	535.79	Calculated Property
η	0.0001033	Pa×s	561.26	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-hydroxypropyl ester.

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.