Chemical Properties of Butyl benzoate (CAS 136-60-7)

InChI

InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChI Key

XSIFPSYPOVKYCO-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CCCCOC(=O)c1ccccc1

Molecular Weight¹

178.23

CAS

136-60-7

Other Names

• Anthrapole AZ
• Benzoic acid n-butyl ester
• Benzoic acid, butyl ester
• Butyl ester of benzoic acid
• Butylester kyseliny benzoove
• DAI CARI XBN
• Hipochem B-3-M
• Marvanol Carrier BB
• NSC 8474
• n-Butyl 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5800		KDB
ΔfG°	-79.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-329.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.07	kJ/mol	Joback Calculated Property
ΔvapH°	65.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-3.48		Aq. Solubility Prediction
logPoct/wat	2.643		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
NFPA Fire	1		KDB
NFPA Health	1		KDB
Pc	[2400.00; 2600.00]	kPa
Pc	2600.00	kPa	KDB
Pc	2400.00	kPa	Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
Inp	[1324.00; 1389.00]
Inp	1383.13		NIST
Inp	1356.00		NIST
Inp	1352.00		NIST
Inp	1353.00		NIST
Inp	1360.00		NIST
Inp	1386.00		NIST
Inp	1360.00		NIST
Inp	1367.00		NIST
Inp	1373.00		NIST
Inp	1365.00		NIST
Inp	1344.00		NIST
Inp	1352.00		NIST
Inp	1358.00		NIST
Inp	1332.00		NIST
Inp	1351.00		NIST
Inp	1341.00		NIST
Inp	Outlier 1389.00		NIST
Inp	1377.00		NIST
Inp	1352.00		NIST
Inp	Outlier 1324.00		NIST
Inp	1326.00		NIST
Inp	1348.00		NIST
Inp	1353.00		NIST
Inp	1358.00		NIST
Inp	1346.00		NIST
Inp	1355.00		NIST
Inp	1360.00		NIST
Inp	1361.00		NIST
Inp	1376.00		NIST
Inp	1349.00		NIST
Inp	1362.00		NIST
Inp	1339.00		NIST
Inp	1338.00		NIST
Inp	1344.00		NIST
Inp	1343.00		NIST
Inp	1354.00		NIST
Inp	1354.00		NIST
Inp	1360.00		NIST
Inp	Outlier 1389.00		NIST
Inp	1348.00		NIST
Inp	1360.00		NIST
Inp	1341.00		NIST
I	[1839.00; 1913.00]
I	1879.00		NIST
I	1901.00		NIST
I	1879.00		NIST
I	1884.00		NIST
I	1913.00		NIST
I	1841.00		NIST
I	1856.00		NIST
I	1847.00		NIST
I	1849.00		NIST
I	1871.00		NIST
I	1840.00		NIST
I	1839.00		NIST
I	1841.00		NIST
I	1882.00		NIST
I	1903.00		NIST
I	1871.00		NIST
I	1841.00		NIST
Tboil	[521.50; 523.45]	K
Tboil	523.00	K	KDB
Tboil	522.20	K	NIST
Tboil	521.50 ± 0.50	K	NIST
Tboil	523.45 ± 0.60	K	NIST
Tboil	522.15 ± 1.00	K	NIST
Tc	723.00	K	KDB
Tfus	[250.75; 254.35]	K
Tfus	251.00	K	KDB
Tfus	254.35	K	Aq. Solubility Prediction
Tfus	250.75 ± 0.30	K	NIST
Vc	0.561	m3/kmol	KDB
Zc	0.2426390		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[346.39; 421.37]	J/mol×K	[554.05; 763.32]
Cp,gas	346.39	J/mol×K	554.05	Joback Calculated Property
Cp,gas	360.84	J/mol×K	588.93	Joback Calculated Property
Cp,gas	374.48	J/mol×K	623.81	Joback Calculated Property
Cp,gas	387.33	J/mol×K	658.68	Joback Calculated Property
Cp,gas	399.42	J/mol×K	693.56	Joback Calculated Property
Cp,gas	410.76	J/mol×K	728.44	Joback Calculated Property
Cp,gas	421.37	J/mol×K	763.32	Joback Calculated Property
η	[0.0002006; 0.0023060]	Pa×s	[312.31; 554.05]
η	0.0023060	Pa×s	312.31	Joback Calculated Property
η	0.0012165	Pa×s	352.60	Joback Calculated Property
η	0.0007317	Pa×s	392.89	Joback Calculated Property
η	0.0004838	Pa×s	433.18	Joback Calculated Property
η	0.0003432	Pa×s	473.47	Joback Calculated Property
η	0.0002569	Pa×s	513.76	Joback Calculated Property
η	0.0002006	Pa×s	554.05	Joback Calculated Property
ΔvapH	[54.40; 60.40]	kJ/mol	[295.50; 424.00]
ΔvapH	58.10	kJ/mol	295.50	NIST
ΔvapH	60.40	kJ/mol	418.50	NIST
ΔvapH	54.40	kJ/mol	418.50	NIST
ΔvapH	57.10	kJ/mol	424.00	NIST
ρl	1006.00	kg/m3	293.00	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[4.15e-05; 2492.76]	kPa	[251.65; 724.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			5.83166e+01
Coefficient B			-9.10652e+03
Coefficient C			-5.84030e+00
Coefficient D			1.02964e-06
Temperature range, min.			251.65
Temperature range, max.			724.00
Pvap	4.15e-05	kPa	251.65	Calculated Property
Pvap	7.28e-03	kPa	304.13	Calculated Property
Pvap	0.24	kPa	356.62	Calculated Property
Pvap	3.02	kPa	409.10	Calculated Property
Pvap	19.67	kPa	461.58	Calculated Property
Pvap	82.84	kPa	514.07	Calculated Property
Pvap	256.86	kPa	566.55	Calculated Property
Pvap	637.76	kPa	619.03	Calculated Property
Pvap	1342.34	kPa	671.52	Calculated Property
Pvap	2492.76	kPa	724.00	Calculated Property

Similar Compounds

Find more compounds similar to Butyl benzoate.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Critical Point Measurements for n-Alkyl Benzoates (C8 to C13)
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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