Chemical Properties of Butyl citrate (CAS 77-94-1)

InChI

InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3

InChI Key

ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

Formula

C18H32O7

SMILES

CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC

Molecular Weight¹

360.44

CAS

77-94-1

Other Names

• 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester
• Citric acid, tributyl ester
• n-Butyl citrate
• Citroflex 4
• Tri-n-butyl citrate
• Tributyl citrate
• 2-Hydroxy-1,2,3-propanetricarboxylic acid, tributyl ester
• Citric acid tri-n-butyl ester
• 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester
• NSC 8491

• 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.
• 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	1.1320		Relay (1.0) Calculated Property
ΔfG°	-735.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-1526.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.41	kJ/mol	Joback Calculated Property
ΔvapH°	95.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.53	eV	Relay (1.0) Calculated Property
log10WS	-2.79		Relay (1.0) Calculated Property
logPoct/wat	2.528		Crippen Calculated Property
McVol	292.670	ml/mol	McGowan Calculated Property
Pc	1374.80	kPa	Joback Calculated Property
Inp	[2150.00; 2150.00]
Inp	2150.00		NIST
Inp	2150.00		NIST
Inp	2150.00		NIST
Tboil	616.27	K	Relay (1.0) Calculated Property
Tc	796.75	K	Relay (1.0) Calculated Property
Tfus	267.05	K	Relay (1.0) Calculated Property
Vc	1.102	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[963.86; 1028.80]	J/mol×K	[929.06; 1137.66]
Cp,gas	963.86	J/mol×K	929.06	Joback Calculated Property
Cp,gas	977.62	J/mol×K	963.83	Joback Calculated Property
Cp,gas	990.18	J/mol×K	998.59	Joback Calculated Property
Cp,gas	1001.55	J/mol×K	1033.36	Joback Calculated Property
Cp,gas	1011.76	J/mol×K	1068.13	Joback Calculated Property
Cp,gas	1020.84	J/mol×K	1102.89	Joback Calculated Property
Cp,gas	1028.80	J/mol×K	1137.66	Joback Calculated Property
η	[0.0000052; 0.0001569]	Pa×s	[572.34; 929.06]
η	0.0001569	Pa×s	572.34	Joback Calculated Property
η	0.0000682	Pa×s	631.79	Joback Calculated Property
η	0.0000342	Pa×s	691.25	Joback Calculated Property
η	0.0000191	Pa×s	750.70	Joback Calculated Property
η	0.0000116	Pa×s	810.15	Joback Calculated Property
η	0.0000076	Pa×s	869.61	Joback Calculated Property
η	0.0000052	Pa×s	929.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butyl citrate.

Sources

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

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