Chemical Properties of Propanoic acid, 2-hydroxy-, propyl ester (CAS 616-09-1)

InChI

InChI=1S/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3

InChI Key

ILVGAIQLOCKNQA-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

CCCOC(=O)C(C)O

Molecular Weight¹

132.16

CAS

616-09-1

Other Names

• lactic acid, propyl ester
• propyl 2-hydroxypropanoate
• propyl lactate

• 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).
• 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_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	0.6351		Relay (1.0) Calculated Property
ΔfH°gas	-673.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.65	kJ/mol	Joback Calculated Property
ΔvapH°	57.14	kJ/mol	Relay (1.0) Calculated Property
IE	10.23	eV	Relay (1.0) Calculated Property
log10WS	0.51		Relay (1.0) Calculated Property
logPoct/wat	0.320		Crippen Calculated Property
McVol	108.710	ml/mol	McGowan Calculated Property
Pc	3682.02	kPa	Joback Calculated Property
Inp	897.00		NIST
I	[1414.00; 1424.00]
I	1424.00		NIST
I	1414.00		NIST
I	1424.00		NIST
Tboil	444.00 ± 3.00	K	NIST
Tc	617.34	K	Relay (1.0) Calculated Property
Tfus	233.00 ± 3.00	K	NIST
Vc	0.421	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.76; 295.29]	J/mol×K	[504.71; 679.05]
Cp,gas	245.76	J/mol×K	504.71	Joback Calculated Property
Cp,gas	254.84	J/mol×K	533.77	Joback Calculated Property
Cp,gas	263.60	J/mol×K	562.82	Joback Calculated Property
Cp,gas	272.02	J/mol×K	591.88	Joback Calculated Property
Cp,gas	280.10	J/mol×K	620.94	Joback Calculated Property
Cp,gas	287.86	J/mol×K	649.99	Joback Calculated Property
Cp,gas	295.29	J/mol×K	679.05	Joback Calculated Property
η	[0.0001487; 0.0210426]	Pa×s	[275.36; 504.71]
η	0.0210426	Pa×s	275.36	Joback Calculated Property
η	0.0055735	Pa×s	313.59	Joback Calculated Property
η	0.0019703	Pa×s	351.81	Joback Calculated Property
η	0.0008540	Pa×s	390.03	Joback Calculated Property
η	0.0004297	Pa×s	428.26	Joback Calculated Property
η	0.0002420	Pa×s	466.49	Joback Calculated Property
η	0.0001487	Pa×s	504.71	Joback Calculated Property
ΔvapH	52.10	kJ/mol	388.00	NIST
Pvap	[0.02; 0.66]	kPa	[273.50; 323.00]
Pvap	0.02	kPa	273.50	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.02	kPa	274.60	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.02	kPa	276.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.02	kPa	277.70	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.03	kPa	279.90	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.03	kPa	282.10	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.04	kPa	283.30	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.05	kPa	286.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.05	kPa	286.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.06	kPa	287.80	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.07	kPa	290.30	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.08	kPa	292.30	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.09	kPa	294.30	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.12	kPa	298.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.14	kPa	299.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.16	kPa	301.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.19	kPa	304.20	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.26	kPa	308.10	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.34	kPa	312.10	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.36	kPa	313.60	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.43	kPa	316.00	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.45	kPa	317.00	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.57	kPa	320.00	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
Pvap	0.66	kPa	323.00	Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods

Similar Compounds

Find more compounds similar to Propanoic acid, 2-hydroxy-, propyl ester.

Mixtures

• Carbon dioxide + Propanoic acid, 2-hydroxy-, propyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• High-pressure phase behavior of propyl lactate and butyl lactate in supercritical carbon dioxide
• Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
• Joback Method
• McGowan Method
• NIST Webbook

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