Chemical Properties of PROPIOLIC ACID (CAS 471-25-0)

InChI

InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

InChI Key

UORVCLMRJXCDCP-UHFFFAOYSA-N

Formula

C3H2O2

SMILES

C#CC(=O)O

Molecular Weight¹

70.05

CAS

471-25-0

Other Names

• 2-Propynoic acid
• Acetylenecarboxylic acid
• Carboxyacetylene
• HC«equiv»CCOOH
• Propargylic acid
• Propinoic acid
• Propynoic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	12.19	kJ/mol	Joback Calculated Property
IE	[10.45; 10.90]	eV
IE	10.45	eV	NIST
IE	10.90	eV	NIST
logPoct/wat	-0.296		Crippen Calculated Property
McVol	51.970	ml/mol	McGowan Calculated Property
Inp	660.00		NIST
I	1538.00		NIST
Tboil	430.78	K	Relay (1.0) Calculated Property
Tfus	337.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[86.66; 103.03]	J/mol×K	[404.21; 591.76]
Cp,gas	86.66	J/mol×K	404.21	Joback Calculated Property
Cp,gas	89.80	J/mol×K	435.47	Joback Calculated Property
Cp,gas	92.76	J/mol×K	466.73	Joback Calculated Property
Cp,gas	95.56	J/mol×K	497.98	Joback Calculated Property
Cp,gas	98.20	J/mol×K	529.24	Joback Calculated Property
Cp,gas	100.69	J/mol×K	560.50	Joback Calculated Property
Cp,gas	103.03	J/mol×K	591.76	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[337.60; 375.20]	K	[2.00; 26.70]
Tboilr	337.60	K	2.00	NIST
Tboilr	375.20	K	26.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.32; 201.06]	kPa	[340.15; 473.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.56748e+01
Coefficient B			-4.22610e+03
Coefficient C			-6.56650e+01
Temperature range, min.			340.15
Temperature range, max.			473.15
Pvap	1.32	kPa	340.15	Calculated Property
Pvap	2.90	kPa	354.93	Calculated Property
Pvap	5.90	kPa	369.71	Calculated Property
Pvap	11.24	kPa	384.48	Calculated Property
Pvap	20.22	kPa	399.26	Calculated Property
Pvap	34.60	kPa	414.04	Calculated Property
Pvap	56.68	kPa	428.82	Calculated Property
Pvap	89.35	kPa	443.59	Calculated Property
Pvap	136.09	kPa	458.37	Calculated Property
Pvap	201.06	kPa	473.15	Calculated Property

Similar Compounds

Find more compounds similar to PROPIOLIC ACID.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.