Chemical Properties of Butanoic acid, phenylmethyl ester

InChI

InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3

InChI Key

VONGZNXBKCOUHB-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CCCC(=O)OCc1ccccc1

Molecular Weight¹

178.23

Other Names

• Butyric acid, benzyl ester
• Benzyl butanoate
• Benzyl butyrate
• Benzyl n-butanoate
• Benzyl n-butyrate
• n-Butyric acid benzyl ester
• Benzylester kyseliny maselne
• Butanoic acid, benzyl ester
• NSC 8073
• Phenylmethyl butanoate
• Phenylmethyl butyrate

• 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).
• 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.
• I_p : 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	0.5381		Relay (1.0) Calculated Property
ΔfG°	-156.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-318.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.66	kJ/mol	Joback Calculated Property
ΔvapH°	61.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-2.68		Relay (1.0) Calculated Property
logPoct/wat	2.530		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2662.52	kPa	Joback Calculated Property
Inp	[1305.00; 1354.50]
Inp	1306.00		NIST
Inp	1315.80		NIST
Inp	1337.00		NIST
Inp	1337.00		NIST
Inp	1335.00		NIST
Inp	1345.00		NIST
Inp	1347.00		NIST
Inp	1345.00		NIST
Inp	1339.00		NIST
Inp	1345.00		NIST
Inp	1312.00		NIST
Inp	1307.00		NIST
Inp	1354.00		NIST
Inp	1348.00		NIST
Inp	1325.00		NIST
Inp	1318.00		NIST
Inp	1311.10		NIST
Inp	1312.80		NIST
Inp	1325.00		NIST
Inp	1349.00		NIST
Inp	1345.00		NIST
Inp	1344.00		NIST
Inp	1340.00		NIST
Inp	1333.00		NIST
Inp	1305.00		NIST
Inp	1311.00		NIST
Inp	1314.00		NIST
Inp	1347.00		NIST
Inp	1345.00		NIST
Inp	1322.00		NIST
Inp	1354.50		NIST
Inp	1345.00		NIST
Inp	1337.00		NIST
Inp	1346.00		NIST
Inp	1349.00		NIST
Inp	1305.00		NIST
Ip	[1846.00; 1870.00]
Ip	1846.00		NIST
Ip	1870.00		NIST
Ip	1856.00		NIST
Ip	1849.00		NIST
Ip	1853.00		NIST
Ip	1863.90		NIST
Ip	1865.80		NIST
Ip	1870.00		NIST
Ip	1846.00		NIST
Ip	1856.00		NIST
Ip	1870.00		NIST
Ip	1856.00		NIST
Tboil	502.10	K	Relay (1.0) Calculated Property
Tc	717.23	K	Relay (1.0) Calculated Property
Tfus	224.46	K	Relay (1.0) Calculated Property
Vc	0.555	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.91; 476.41]	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			-1.56070e+01
Coefficient B			9.15120e-01
Coefficient C			-5.11200e-04
Coefficient D			8.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.91	J/mol×K	273.00	Calculated Property
Cp,gas	248.06	J/mol×K	353.78	Calculated Property
Cp,gas	292.76	J/mol×K	434.56	Calculated Property
Cp,gas	332.28	J/mol×K	515.33	Calculated Property
Cp,gas	366.91	J/mol×K	596.11	Calculated Property
Cp,gas	396.93	J/mol×K	676.89	Calculated Property
Cp,gas	422.61	J/mol×K	757.67	Calculated Property
Cp,gas	444.23	J/mol×K	838.44	Calculated Property
Cp,gas	462.07	J/mol×K	919.22	Calculated Property
Cp,gas	476.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035695; 0.0002042]	Pa×s	[282.48; 520.02]	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			-1.18989e+01
Coefficient B			1.76934e+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.			282.48
Temperature range, max.			520.02
η	0.0035695	Pa×s	282.48	Calculated Property
η	0.0020901	Pa×s	308.87	Calculated Property
η	0.0013314	Pa×s	335.27	Calculated Property
η	0.0009059	Pa×s	361.66	Calculated Property
η	0.0006495	Pa×s	388.05	Calculated Property
η	0.0004858	Pa×s	414.44	Calculated Property
η	0.0003762	Pa×s	440.84	Calculated Property
η	0.0002999	Pa×s	467.23	Calculated Property
η	0.0002449	Pa×s	493.62	Calculated Property
η	0.0002042	Pa×s	520.02	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, phenylmethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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