Chemical Properties of 1-Hepten-3-one (CAS 2918-13-0)

InChI

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3

InChI Key

OYLCUJRJCUXQBQ-UHFFFAOYSA-N

Formula

C7H12O

SMILES

C=CC(=O)CCCC

Molecular Weight¹

112.17

CAS

2918-13-0

Other Names

• 1-Heptene-3-one

• 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).
• 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	0.4235		Relay (1.0) Calculated Property
ΔfG°	-33.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-200.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.20	kJ/mol	Joback Calculated Property
ΔvapH°	44.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-1.39		Relay (1.0) Calculated Property
logPoct/wat	1.932		Crippen Calculated Property
McVol	106.760	ml/mol	McGowan Calculated Property
Pc	3138.51	kPa	Joback Calculated Property
Inp	[856.00; 888.00]
Inp	888.00		NIST
Inp	886.00		NIST
Inp	876.00		NIST
Inp	862.00		NIST
Inp	856.00		NIST
I	[1190.00; 1200.00]
I	1200.00		NIST
I	1190.00		NIST
I	1196.00		NIST
I	1196.00		NIST
Tboil	388.80	K	Relay (1.0) Calculated Property
Tc	604.32	K	Relay (1.0) Calculated Property
Tfus	208.94	K	Relay (1.0) Calculated Property
Vc	0.400	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.09; 340.97]	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			8.93000e-01
Coefficient B			6.20820e-01
Coefficient C			-3.61200e-04
Coefficient D			8.04600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.09	J/mol×K	273.00	Calculated Property
Cp,gas	178.88	J/mol×K	353.78	Calculated Property
Cp,gas	209.07	J/mol×K	434.56	Calculated Property
Cp,gas	235.91	J/mol×K	515.33	Calculated Property
Cp,gas	259.66	J/mol×K	596.11	Calculated Property
Cp,gas	280.58	J/mol×K	676.89	Calculated Property
Cp,gas	298.91	J/mol×K	757.67	Calculated Property
Cp,gas	314.92	J/mol×K	838.44	Calculated Property
Cp,gas	328.86	J/mol×K	919.22	Calculated Property
Cp,gas	340.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0036163; 0.0002898]	Pa×s	[216.82; 413.47]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.09290e+01
Coefficient B			1.15059e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			216.82
Temperature range, max.			413.47
η	0.0036163	Pa×s	216.82	Calculated Property
η	0.0022247	Pa×s	238.67	Calculated Property
η	0.0014849	Pa×s	260.52	Calculated Property
η	0.0010550	Pa×s	282.37	Calculated Property
η	0.0007873	Pa×s	304.22	Calculated Property
η	0.0006111	Pa×s	326.07	Calculated Property
η	0.0004896	Pa×s	347.92	Calculated Property
η	0.0004027	Pa×s	369.77	Calculated Property
η	0.0003385	Pa×s	391.62	Calculated Property
η	0.0002898	Pa×s	413.47	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[316.88; 469.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37838e+01
Coefficient B			-3.46752e+03
Coefficient C			-5.99520e+01
Temperature range, min.			316.88
Temperature range, max.			469.23
Pvap	1.33	kPa	316.88	Calculated Property
Pvap	3.07	kPa	333.81	Calculated Property
Pvap	6.42	kPa	350.74	Calculated Property
Pvap	12.37	kPa	367.66	Calculated Property
Pvap	22.26	kPa	384.59	Calculated Property
Pvap	37.79	kPa	401.52	Calculated Property
Pvap	61.03	kPa	418.45	Calculated Property
Pvap	94.40	kPa	435.37	Calculated Property
Pvap	140.61	kPa	452.30	Calculated Property
Pvap	202.66	kPa	469.23	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hepten-3-one.

Sources

• Cheméo Relay (1.0)
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.