Chemical Properties of 1,1,1-TRIFLUORO-3-IODOBUTANE (CAS 540-87-4)

InChI

InChI=1S/C4H6F3I/c1-3(8)2-4(5,6)7/h3H,2H2,1H3

InChI Key

SYXQWKHNRKDCIF-UHFFFAOYSA-N

Formula

C4H6F3I

SMILES

CC(I)CC(F)(F)F

Molecular Weight¹

237.99

CAS

540-87-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, 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, Ionization energy, 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[130.24; 258.08]	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			3.06100e+00
Coefficient B			5.89920e-01
Coefficient C			-4.99400e-04
Coefficient D			1.64500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	130.24	J/mol×K	273.00	Calculated Property
Cp,gas	156.54	J/mol×K	353.78	Calculated Property
Cp,gas	178.61	J/mol×K	434.56	Calculated Property
Cp,gas	196.95	J/mol×K	515.33	Calculated Property
Cp,gas	212.10	J/mol×K	596.11	Calculated Property
Cp,gas	224.57	J/mol×K	676.89	Calculated Property
Cp,gas	234.89	J/mol×K	757.67	Calculated Property
Cp,gas	243.56	J/mol×K	838.44	Calculated Property
Cp,gas	251.12	J/mol×K	919.22	Calculated Property
Cp,gas	258.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[264.52; 401.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49988e+01
Coefficient B			-3.89137e+03
Coefficient C			0.00000e+00
Temperature range, min.			264.52
Temperature range, max.			401.70
Pvap	1.33	kPa	264.52	Calculated Property
Pvap	2.97	kPa	279.76	Calculated Property
Pvap	6.10	kPa	295.00	Calculated Property
Pvap	11.66	kPa	310.25	Calculated Property
Pvap	20.98	kPa	325.49	Calculated Property
Pvap	35.81	kPa	340.73	Calculated Property
Pvap	58.39	kPa	355.97	Calculated Property
Pvap	91.47	kPa	371.22	Calculated Property
Pvap	138.31	kPa	386.46	Calculated Property
Pvap	202.67	kPa	401.70	Calculated Property

Similar Compounds

Find more compounds similar to 1,1,1-TRIFLUORO-3-IODOBUTANE.

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

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