Chemical Properties of n-Propyl benzoate (CAS 2315-68-6)

InChI

InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

UDEWPOVQBGFNGE-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CCCOC(=O)c1ccccc1

Molecular Weight¹

164.20

CAS

2315-68-6

Other Names

• Benzoate de propyle
• Benzoic acid n-propyl ester
• Propyl benzenecarboxylate
• benzoic acid, propyl ester
• propyl benzoate

• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.5286		Relay (1.0) Calculated Property
ΔfG°	-164.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-314.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.07	kJ/mol	Joback Calculated Property
ΔvapH°	61.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Aq. Solubility Prediction
logPoct/wat	2.253		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	2600.00	kPa	Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
Inp	[1236.00; 1287.24]
Inp	1266.05		NIST
Inp	Outlier 1287.24		NIST
Inp	1249.00		NIST
Inp	1248.00		NIST
Inp	1248.00		NIST
Inp	1262.00		NIST
Inp	1264.00		NIST
Inp	1272.00		NIST
Inp	1276.00		NIST
Inp	1268.00		NIST
Inp	1245.00		NIST
Inp	1254.00		NIST
Inp	1262.00		NIST
Inp	1237.20		NIST
Inp	1249.00		NIST
Inp	1257.00		NIST
Inp	1247.00		NIST
Inp	1252.00		NIST
Inp	1254.00		NIST
Inp	1241.00		NIST
Inp	1238.00		NIST
Inp	1236.00		NIST
Inp	1247.00		NIST
Inp	1247.00		NIST
Inp	Outlier 1284.00		NIST
Inp	1247.00		NIST
Inp	1238.00		NIST
Inp	1254.00		NIST
Inp	1254.00		NIST
Inp	1237.20		NIST
I	[1742.00; 1818.00]
I	1791.00		NIST
I	1812.00		NIST
I	1777.00		NIST
I	1791.00		NIST
I	1818.00		NIST
I	1742.00		NIST
I	1757.00		NIST
I	1753.00		NIST
I	1745.00		NIST
I	1745.00		NIST
Tboil	[503.00; 504.10]	K
Tboil	503.00	K	NIST
Tboil	503.00	K	NIST
Tboil	504.00 ± 0.30	K	NIST
Tboil	504.00 ± 0.50	K	NIST
Tboil	504.10 ± 0.50	K	NIST
Tboil	503.90 ± 1.00	K	NIST
Tc	699.83	K	Relay (1.0) Calculated Property
Tfus	221.55	K	Aq. Solubility Prediction
Vc	0.503	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[52.70; 60.20]	kJ/mol	[408.50; 415.50]
ΔvapH	60.20	kJ/mol	408.50	NIST
ΔvapH	52.70	kJ/mol	408.50	NIST
ΔvapH	53.80	kJ/mol	415.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.70; 424.82]	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			-1.46980e+01
Coefficient B			8.20120e-01
Coefficient C			-4.56800e-04
Coefficient D			7.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.70	J/mol×K	273.00	Calculated Property
Cp,gas	221.64	J/mol×K	353.78	Calculated Property
Cp,gas	261.68	J/mol×K	434.56	Calculated Property
Cp,gas	297.05	J/mol×K	515.33	Calculated Property
Cp,gas	328.00	J/mol×K	596.11	Calculated Property
Cp,gas	354.77	J/mol×K	676.89	Calculated Property
Cp,gas	377.59	J/mol×K	757.67	Calculated Property
Cp,gas	396.72	J/mol×K	838.44	Calculated Property
Cp,gas	412.38	J/mol×K	919.22	Calculated Property
Cp,gas	424.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0146882; 0.0002091]	Pa×s	[221.55; 506.25]	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			-1.17819e+01
Coefficient B			1.67518e+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.			221.55
Temperature range, max.			506.25
η	0.0146882	Pa×s	221.55	Calculated Property
η	0.0057106	Pa×s	253.18	Calculated Property
η	0.0027387	Pa×s	284.82	Calculated Property
η	0.0015212	Pa×s	316.45	Calculated Property
η	0.0009403	Pa×s	348.08	Calculated Property
η	0.0006297	Pa×s	379.72	Calculated Property
η	0.0004485	Pa×s	411.35	Calculated Property
η	0.0003354	Pa×s	442.98	Calculated Property
η	0.0002606	Pa×s	474.62	Calculated Property
η	0.0002091	Pa×s	506.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[371.82; 535.80]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54795e+01
Coefficient B			-5.04184e+03
Coefficient C			-3.99400e+01
Temperature range, min.			371.82
Temperature range, max.			535.80
Pvap	1.33	kPa	371.82	Calculated Property
Pvap	2.94	kPa	390.04	Calculated Property
Pvap	5.99	kPa	408.26	Calculated Property
Pvap	11.43	kPa	426.48	Calculated Property
Pvap	20.55	kPa	444.70	Calculated Property
Pvap	35.15	kPa	462.92	Calculated Property
Pvap	57.51	kPa	481.14	Calculated Property
Pvap	90.48	kPa	499.36	Calculated Property
Pvap	137.51	kPa	517.58	Calculated Property
Pvap	202.67	kPa	535.80	Calculated Property
Pvap	[0.14; 103.08]	kPa	[327.80; 504.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54696e+01
Coefficient B			-5.03280e+03
Coefficient C			-3.94670e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			327.80
Temperature range, max.			504.00
Pvap	0.14	kPa	327.80	Calculated Property
Pvap	0.42	kPa	347.38	Calculated Property
Pvap	1.11	kPa	366.96	Calculated Property
Pvap	2.63	kPa	386.53	Calculated Property
Pvap	5.71	kPa	406.11	Calculated Property
Pvap	11.46	kPa	425.69	Calculated Property
Pvap	21.49	kPa	445.27	Calculated Property
Pvap	38.02	kPa	464.84	Calculated Property
Pvap	64.00	kPa	484.42	Calculated Property
Pvap	103.08	kPa	504.00	Calculated Property

Similar Compounds

Find more compounds similar to n-Propyl benzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations
• Partition Coefficients of Organic Solutes between Supercritical Carbon Dioxide and Water: Experimental Measurements and Empirical Correlations
• Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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